http://journals.iucr.org/e/issues/2009/12/00/isscontsbdy.html Structure Reports Online was launched in January 2001 as the IUCr's first electronic-only journal. It is a rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures, and benefits from an enhanced electronic publication procedure. Each published report includes a set of key indicators, giving a summary of the main descriptors of the precision and completeness of the study, with indications of problems such as disorder. The publication of routine as well as more difficult structures is encouraged, with appropriate comment by authors on the problems encountered, and reflection of these in the key indicators. en 2009-12-15 International Union of Crystallography International Union of Crystallography http://journals.iucr.org urn:issn:1600-5368 Structure Reports Online was launched in January 2001 as the IUCr's first electronic-only journal. It is a rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures, and benefits from an enhanced electronic publication procedure. Each published report includes a set of key indicators, giving a summary of the main descriptors of the precision and completeness of the study, with indications of problems such as disorder. The publication of routine as well as more difficult structures is encouraged, with appropriate comment by authors on the problems encountered, and reflection of these in the key indicators. text/html Acta Crystallographica Section E: Structure Reports Online, Volume 65, Part 12, 2009 text monthly 1 2002-01-01T00:00+00:00 12 65 2009-12-15 Acta Crystallographica Section E: Structure Reports Online i85 urn:issn:1600-5368 med@iucr.org December 2009 2009-12-15 http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/issues/2009/12/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?fi2089 The title compound, CuHPO4, has been synthesized from a mixture of phosphoric acid and copper oxide. It has the same composition as MHPO4 (M = Ca, Ba, Pb, Sr or Sn), but adopts a rhombohedral structure with all atoms on general positions. The structure features distorted PO4 tetrahedra linked by copper, forming 12-membered rings. The CuII atom is coordinated by five O atoms in a distorted square-pyramidal manner. O—H...O hydrogen bonding leads to an additional stabilization of the structure. urn:issn:1600-5368 Günther, C. Görls, H. Stachel, D. 2009-11-07 doi:10.1107/S1600536809045632 International Union of Crystallography The title compound, CuHPO4, has been synthesized from a mixture of phosphoric acid and copper oxide. It has the same composition as MHPO4 (M = Ca, Ba, Pb, Sr or Sn), but adopts a rhombohedral structure with all atoms on general positions. The structure features distorted PO4 tetrahedra linked by copper, forming 12-membered rings. The CuII atom is coordinated by five O atoms in a distorted square-pyramidal manner. O—H...O hydrogen bonding leads to an additional stabilization of the structure. en The title compound, CuHPO4, has been synthesized from a mixture of phosphoric acid and copper oxide. It has the same composition as MHPO4 (M = Ca, Ba, Pb, Sr or Sn), but adopts a rhombohedral structure with all atoms on general positions. The structure features distorted PO4 tetrahedra linked by copper, forming 12-membered rings. The CuII atom is coordinated by five O atoms in a distorted square-pyramidal manner. O—H...O hydrogen bonding leads to an additional stabilization of the structure. text/html Copper(II) hydrogenphosphate, CuHPO4 text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i85 i85 http://scripts.iucr.org/cgi-bin/paper?wm2274 Crystals of the title compound, NaScP2O7, were grown by a flux method. The crystal structure is isotypic with those of α-NaTiP2O7, NaYbP2O7 and NaLuP2O7, and is closely related to that of NaYP2O7. The structural set-up consists of a three-dimensional framework of P2O7 units that are corner-shared by ScO6 octahedra, forming tunnels running parallel to [010]. The Na atoms are situated in the tunnels and are surrounded by nine O atoms in a distorted environment. urn:issn:1600-5368 Cempírek, J. Škoda, R. Žák, Z. 2009-11-07 doi:10.1107/S1600536809046224 International Union of Crystallography Crystals of the title compound, NaScP2O7, were grown by a flux method. The crystal structure is isotypic with those of α-NaTiP2O7, NaYbP2O7 and NaLuP2O7, and is closely related to that of NaYP2O7. The structural set-up consists of a three-dimensional framework of P2O7 units that are corner-shared by ScO6 octahedra, forming tunnels running parallel to [010]. The Na atoms are situated in the tunnels and are surrounded by nine O atoms in a distorted environment. en Crystals of the title compound, NaScP2O7, were grown by a flux method. The crystal structure is isotypic with those of α-NaTiP2O7, NaYbP2O7 and NaLuP2O7, and is closely related to that of NaYP2O7. The structural set-up consists of a three-dimensional framework of P2O7 units that are corner-shared by ScO6 octahedra, forming tunnels running parallel to [010]. The Na atoms are situated in the tunnels and are surrounded by nine O atoms in a distorted environment. text/html Sodium scandium diphosphate, NaScP2O7, isotypic with α-NaTi(III)P2O7 text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i86 i86 http://scripts.iucr.org/cgi-bin/paper?wm2275 The title compound, Cs3(Mo2O7)Br, was synthesized by the reaction of CsNO3, MoO3 and 1-ethyl-3-methylimidazolium bromide. Its crystal structure is isotypic with K3(Mo2O7)Br and contains (MoO4)2− tetrahedra which share an O atom to produce a [Mo2O7]2− dimolybdate(VI) anion with a linear bridging angle and \overline{6}m2 symmetry. The anions are linked by Cs atoms (site symmetry \overline{6}m2), forming sheets parallel to (001). Br atoms (site symmetry \overline{6}m2) are also part of this layer. Another type of Cs atom (3m site symmetry) is located in the interlayer space and connects the layers via Cs—O and Cs—Br interactions into a three-dimensional array. urn:issn:1600-5368 Pakhomova, A.S. Krivovichev, S.V. 2009-11-07 doi:10.1107/S1600536809046297 International Union of Crystallography The title compound, Cs3(Mo2O7)Br, was synthesized by the reaction of CsNO3, MoO3 and 1-ethyl-3-methylimidazolium bromide. Its crystal structure is isotypic with K3(Mo2O7)Br and contains (MoO4)2− tetrahedra which share an O atom to produce a [Mo2O7]2− dimolybdate(VI) anion with a linear bridging angle and \overline{6}m2 symmetry. The anions are linked by Cs atoms (site symmetry \overline{6}m2), forming sheets parallel to (001). Br atoms (site symmetry \overline{6}m2) are also part of this layer. Another type of Cs atom (3m site symmetry) is located in the interlayer space and connects the layers via Cs—O and Cs—Br interactions into a three-dimensional array. en The title compound, Cs3(Mo2O7)Br, was synthesized by the reaction of CsNO3, MoO3 and 1-ethyl-3-methylimidazolium bromide. Its crystal structure is isotypic with K3(Mo2O7)Br and contains (MoO4)2− tetrahedra which share an O atom to produce a [Mo2O7]2− dimolybdate(VI) anion with a linear bridging angle and \overline{6}m2 symmetry. The anions are linked by Cs atoms (site symmetry \overline{6}m2), forming sheets parallel to (001). Br atoms (site symmetry \overline{6}m2) are also part of this layer. Another type of Cs atom (3m site symmetry) is located in the interlayer space and connects the layers via Cs—O and Cs—Br interactions into a three-dimensional array. text/html Tricaesium dimolybdate(VI) bromide text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i87 i87 http://scripts.iucr.org/cgi-bin/paper?fi2090 The title compound, Rb8[W2O4(SO4)6], was precipitated from a melt of tungsten(VI) oxide and rubidium sulfate in rubidium disulfate. The unit cell contains two discrete [{WVIO2(SO4)2}2(μ-SO4)2]8− units connected by Rb–O coordination. The W atom is octahedrally surrounded by two oxide ligands, two terminal sulfate ligands and two bridging sulfate groups. One Rb atom is coordinated by eight O atoms, whereas the three other Rb atoms are coordinated by nine O atoms from sulfate and oxide groups, leading to distorted [RbOx] polyhedra. urn:issn:1600-5368 Ståhl, K. Berg, R.W. 2009-11-11 doi:10.1107/S1600536809046431 International Union of Crystallography The title compound, Rb8[W2O4(SO4)6], was precipitated from a melt of tungsten(VI) oxide and rubidium sulfate in rubidium disulfate. The unit cell contains two discrete [{WVIO2(SO4)2}2(μ-SO4)2]8− units connected by Rb–O coordination. The W atom is octahedrally surrounded by two oxide ligands, two terminal sulfate ligands and two bridging sulfate groups. One Rb atom is coordinated by eight O atoms, whereas the three other Rb atoms are coordinated by nine O atoms from sulfate and oxide groups, leading to distorted [RbOx] polyhedra. en The title compound, Rb8[W2O4(SO4)6], was precipitated from a melt of tungsten(VI) oxide and rubidium sulfate in rubidium disulfate. The unit cell contains two discrete [{WVIO2(SO4)2}2(μ-SO4)2]8− units connected by Rb–O coordination. The W atom is octahedrally surrounded by two oxide ligands, two terminal sulfate ligands and two bridging sulfate groups. One Rb atom is coordinated by eight O atoms, whereas the three other Rb atoms are coordinated by nine O atoms from sulfate and oxide groups, leading to distorted [RbOx] polyhedra. text/html Octarubidium di-μ-sulfato-κ4O:O′-bis[cis-dioxido-cis-disulfatotungstate(VI)] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i88 i88 http://scripts.iucr.org/cgi-bin/paper?hb5217 The title supramolecular polymer, [Cu(S3O6)(H2O)4]n, features a tetragonally distorted octahedral CuII centre within an O6 donor set with the longer Cu—O bonds linking the dication and the trithionate dianion. Extensive O—H...O hydrogen-bonding interactions connect the supramolecular chains into a three-dimensional network. urn:issn:1600-5368 Tiekink, E.R.T. 2009-11-14 doi:10.1107/S1600536809047096 International Union of Crystallography The title supramolecular polymer, [Cu(S3O6)(H2O)4]n, features a tetragonally distorted octahedral CuII centre within an O6 donor set with the longer Cu—O bonds linking the dication and the trithionate dianion. Extensive O—H...O hydrogen-bonding interactions connect the supramolecular chains into a three-dimensional network. en The title supramolecular polymer, [Cu(S3O6)(H2O)4]n, features a tetragonally distorted octahedral CuII centre within an O6 donor set with the longer Cu—O bonds linking the dication and the trithionate dianion. Extensive O—H...O hydrogen-bonding interactions connect the supramolecular chains into a three-dimensional network. text/html catena-Poly[[tetraaquacopper(II)]-μ-trithionato-κ2O:O′] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i89 i89 http://scripts.iucr.org/cgi-bin/paper?dn2505 The paddle-wheel-type centrosymmetric dinuclear title complex, [Zn2(C7H5O2)4(C12H10N2)2], contains four bridging benzoate groups and two terminal trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (L) ligands. The inversion center is located between the two ZnII atoms. The octahedral coordination around the ZnII atom, with four O atoms in the equatorial plane, is completed by an N atom of the L molecule [Zn—N = 2.0198 (15) Å] and by the second ZnII atom [Zn...Zn = 2.971 (8) Å]. The ZnII atom is 0.372 Å out of the plane of the four coordinating O atoms. urn:issn:1600-5368 Song, Y.J. Lee, S.-W. Jang, K.H. Kim, C. Kim, Y. 2009-11-04 doi:10.1107/S1600536809045048 International Union of Crystallography The paddle-wheel-type centrosymmetric dinuclear title complex, [Zn2(C7H5O2)4(C12H10N2)2], contains four bridging benzoate groups and two terminal trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (L) ligands. The inversion center is located between the two ZnII atoms. The octahedral coordination around the ZnII atom, with four O atoms in the equatorial plane, is completed by an N atom of the L molecule [Zn—N = 2.0198 (15) Å] and by the second ZnII atom [Zn...Zn = 2.971 (8) Å]. The ZnII atom is 0.372 Å out of the plane of the four coordinating O atoms. en The paddle-wheel-type centrosymmetric dinuclear title complex, [Zn2(C7H5O2)4(C12H10N2)2], contains four bridging benzoate groups and two terminal trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (L) ligands. The inversion center is located between the two ZnII atoms. The octahedral coordination around the ZnII atom, with four O atoms in the equatorial plane, is completed by an N atom of the L molecule [Zn—N = 2.0198 (15) Å] and by the second ZnII atom [Zn...Zn = 2.971 (8) Å]. The ZnII atom is 0.372 Å out of the plane of the four coordinating O atoms. text/html Tetra-μ-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)} text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1495 m1496 http://scripts.iucr.org/cgi-bin/paper?hb5141 In the title compound, [Ni(C6H6N4)2(H2O)2](C8H7O2)2·2C8H8O2, the NiII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two water molecules, resulting in a slightly distorted trans-NiO2N4 geometry for the metal ion. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, generating an infinite two-dimensional network running parallel to (100). The methyl group of the benzoic acid molecule is disordered over two sites in a 0.563 (17):0.437 (17) ratio. urn:issn:1600-5368 Hui, Z. 2009-11-04 doi:10.1107/S1600536809044705 International Union of Crystallography In the title compound, [Ni(C6H6N4)2(H2O)2](C8H7O2)2·2C8H8O2, the NiII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two water molecules, resulting in a slightly distorted trans-NiO2N4 geometry for the metal ion. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, generating an infinite two-dimensional network running parallel to (100). The methyl group of the benzoic acid molecule is disordered over two sites in a 0.563 (17):0.437 (17) ratio. en In the title compound, [Ni(C6H6N4)2(H2O)2](C8H7O2)2·2C8H8O2, the NiII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two water molecules, resulting in a slightly distorted trans-NiO2N4 geometry for the metal ion. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, generating an infinite two-dimensional network running parallel to (100). The methyl group of the benzoic acid molecule is disordered over two sites in a 0.563 (17):0.437 (17) ratio. text/html Diaquabis(2,2′-bi-1H-imidazole-κ2N3,N3′)nickel(II) bis(3-methylbenzoate) 3-methylbenzoic acid disolvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1497 m1497 http://scripts.iucr.org/cgi-bin/paper?hb5128 In title compound, [Cu(C8H7O2)2(C6H6N4)2], the CuII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two weakly bonded 4-methylbenzoate anions, resulting in a strongly elongated trans-CuO2N4 octahedral geometry. In the crystal, adjacent molecules are linked via pairs of N—H...O hydrogen bonds into chains propagating in [010]. urn:issn:1600-5368 Hui, Z. 2009-11-04 doi:10.1107/S1600536809044262 International Union of Crystallography In title compound, [Cu(C8H7O2)2(C6H6N4)2], the CuII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two weakly bonded 4-methylbenzoate anions, resulting in a strongly elongated trans-CuO2N4 octahedral geometry. In the crystal, adjacent molecules are linked via pairs of N—H...O hydrogen bonds into chains propagating in [010]. en In title compound, [Cu(C8H7O2)2(C6H6N4)2], the CuII atom (site symmetry \overline{1}) is coordinated by two N,N′-bidentate 2,2′-biimidazole ligands and two weakly bonded 4-methylbenzoate anions, resulting in a strongly elongated trans-CuO2N4 octahedral geometry. In the crystal, adjacent molecules are linked via pairs of N—H...O hydrogen bonds into chains propagating in [010]. text/html Bis(2,2′-bi-1H-imidazole-κ2N3,N3′)bis(4-methylbenzoato-κO)copper(II) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1498 m1498 http://scripts.iucr.org/cgi-bin/paper?om2280 The title compound, (C44H38P2)[AuCl(C6F5)]2·2CH2Cl2, crystallizes with a twofold rotation axis through the central benzene ring in the bis-phosphonium dication. In the crystal, the dications and anions are ordered into columns running parallel to the c axis by contacts of the pro-ylidic CH2 groups with the Cl atom of one and an ortho-F atom of another anion. The space between the columns is occupied by CH2Cl2 solvent molecules. urn:issn:1600-5368 Strasser, C.E. Coetzee, K. Cronje, S. Raubenheimer, H.G. 2009-11-04 doi:10.1107/S1600536809045474 International Union of Crystallography The title compound, (C44H38P2)[AuCl(C6F5)]2·2CH2Cl2, crystallizes with a twofold rotation axis through the central benzene ring in the bis-phosphonium dication. In the crystal, the dications and anions are ordered into columns running parallel to the c axis by contacts of the pro-ylidic CH2 groups with the Cl atom of one and an ortho-F atom of another anion. The space between the columns is occupied by CH2Cl2 solvent molecules. en The title compound, (C44H38P2)[AuCl(C6F5)]2·2CH2Cl2, crystallizes with a twofold rotation axis through the central benzene ring in the bis-phosphonium dication. In the crystal, the dications and anions are ordered into columns running parallel to the c axis by contacts of the pro-ylidic CH2 groups with the Cl atom of one and an ortho-F atom of another anion. The space between the columns is occupied by CH2Cl2 solvent molecules. text/html (m-Phenylenedimethylene)bis(triphenylphosphonium) bis[chlorido(pentafluorophenyl)aurate(I)] dichloromethane disolvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1499 m1499 http://scripts.iucr.org/cgi-bin/paper?bh2255 The hydrothermal reaction of SrCO3 and 2-bromobenzoic acid in CH3OH–H2O afforded the SrII title polymeric complex, [Sr(C7H4BrO2)2(H2O)2]n. Within the coordination sphere, the SrII ion is located on a crystallographic twofold axis, and is coordinated by eight O atoms from two water molecules and four carboxylate groups of 2-bromobenzoate ligands in an irregular coordination geometry. Two μ3-carboxylate groups of the 2-bromobenzoate anions bridge two symmetry-related SrII atoms, giving rise to a chain structure extending along [001]. The polymeric chains are connected via O—H...O and O—H...Br hydrogen bonds interactions into a three-dimensional supramolecular network. urn:issn:1600-5368 Zhang, B.-S. 2009-11-04 doi:10.1107/S1600536809045395 International Union of Crystallography The hydrothermal reaction of SrCO3 and 2-bromobenzoic acid in CH3OH–H2O afforded the SrII title polymeric complex, [Sr(C7H4BrO2)2(H2O)2]n. Within the coordination sphere, the SrII ion is located on a crystallographic twofold axis, and is coordinated by eight O atoms from two water molecules and four carboxylate groups of 2-bromobenzoate ligands in an irregular coordination geometry. Two μ3-carboxylate groups of the 2-bromobenzoate anions bridge two symmetry-related SrII atoms, giving rise to a chain structure extending along [001]. The polymeric chains are connected via O—H...O and O—H...Br hydrogen bonds interactions into a three-dimensional supramolecular network. en The hydrothermal reaction of SrCO3 and 2-bromobenzoic acid in CH3OH–H2O afforded the SrII title polymeric complex, [Sr(C7H4BrO2)2(H2O)2]n. Within the coordination sphere, the SrII ion is located on a crystallographic twofold axis, and is coordinated by eight O atoms from two water molecules and four carboxylate groups of 2-bromobenzoate ligands in an irregular coordination geometry. Two μ3-carboxylate groups of the 2-bromobenzoate anions bridge two symmetry-related SrII atoms, giving rise to a chain structure extending along [001]. The polymeric chains are connected via O—H...O and O—H...Br hydrogen bonds interactions into a three-dimensional supramolecular network. text/html catena-Poly[[diaquastrontium]-bis(μ-2-bromobenzoato)-κ2O,O′:O′;κ3O:O,O′] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1500 m1500 http://scripts.iucr.org/cgi-bin/paper?im2149 In the dimeric title compound, [Zn2(C14H9O4)4(C10H8N2)2], the ZnII ions are pentacoordinated by one 2,2′-bipyridyl ligand and by three O atoms from three 2′-carboxylatobiphenyl-2-carboxylic acid ligands. Two of the 2′-carboxylatobiphenyl-2-carboxylic acid ligands act as bridging ligands and, together with two zinc(II) cations, produce an 18-membered ring system. The remaining 2′-carboxylatobiphenyl-2-carboxylic acid ligands work as monodentate ligands. The crystal packing diagram is consolidated by O—H...O hydrogen bonds. urn:issn:1600-5368 An, Z. 2009-11-04 doi:10.1107/S1600536809045541 International Union of Crystallography In the dimeric title compound, [Zn2(C14H9O4)4(C10H8N2)2], the ZnII ions are pentacoordinated by one 2,2′-bipyridyl ligand and by three O atoms from three 2′-carboxylatobiphenyl-2-carboxylic acid ligands. Two of the 2′-carboxylatobiphenyl-2-carboxylic acid ligands act as bridging ligands and, together with two zinc(II) cations, produce an 18-membered ring system. The remaining 2′-carboxylatobiphenyl-2-carboxylic acid ligands work as monodentate ligands. The crystal packing diagram is consolidated by O—H...O hydrogen bonds. en In the dimeric title compound, [Zn2(C14H9O4)4(C10H8N2)2], the ZnII ions are pentacoordinated by one 2,2′-bipyridyl ligand and by three O atoms from three 2′-carboxylatobiphenyl-2-carboxylic acid ligands. Two of the 2′-carboxylatobiphenyl-2-carboxylic acid ligands act as bridging ligands and, together with two zinc(II) cations, produce an 18-membered ring system. The remaining 2′-carboxylatobiphenyl-2-carboxylic acid ligands work as monodentate ligands. The crystal packing diagram is consolidated by O—H...O hydrogen bonds. text/html Bis(μ-2′-carboxylatobiphenyl-2-carboxylic acid-κ2O2:O2′)bis[(2,2′-bipyridine-κ2N,N′)(2′-carboxylatobiphenyl-2-carboxylic acid-κO2′)zinc(II)] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1501 m1501 http://scripts.iucr.org/cgi-bin/paper?xu2656 The CoII atom in the title complex, [CoCl2(C4H5N3)4], exists in an all-trans Cl2N4Co octahedral geometry. The CoII atom lies on a special position of 2 site symmetry. Adjacent molecules are linked by N—H...N and N—H...Cl hydrogen bonds into a three-dimensional network. urn:issn:1600-5368 Kang, W. Huo, L.-H. Gao, S. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045309 International Union of Crystallography The CoII atom in the title complex, [CoCl2(C4H5N3)4], exists in an all-trans Cl2N4Co octahedral geometry. The CoII atom lies on a special position of 2 site symmetry. Adjacent molecules are linked by N—H...N and N—H...Cl hydrogen bonds into a three-dimensional network. en The CoII atom in the title complex, [CoCl2(C4H5N3)4], exists in an all-trans Cl2N4Co octahedral geometry. The CoII atom lies on a special position of 2 site symmetry. Adjacent molecules are linked by N—H...N and N—H...Cl hydrogen bonds into a three-dimensional network. text/html Tetrakis(2-aminopyrazine-κN4)dichloridocobalt(II) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1502 m1502 http://scripts.iucr.org/cgi-bin/paper?xu2657 The reaction of cobalt(II) sulfate and 2-aminopyrazine affords the title salt, [Co(H2O)6][Co(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated complex cations lie on centers of inversion in slightly distorted octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, O—H...N and N—H...O hydrogen bonds into a three-dimensional network. urn:issn:1600-5368 Kang, W. Huo, L.-H. Gao, S. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045310 International Union of Crystallography The reaction of cobalt(II) sulfate and 2-aminopyrazine affords the title salt, [Co(H2O)6][Co(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated complex cations lie on centers of inversion in slightly distorted octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, O—H...N and N—H...O hydrogen bonds into a three-dimensional network. en The reaction of cobalt(II) sulfate and 2-aminopyrazine affords the title salt, [Co(H2O)6][Co(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated complex cations lie on centers of inversion in slightly distorted octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, O—H...N and N—H...O hydrogen bonds into a three-dimensional network. text/html Hexaaquacobalt(II) tetraaquabis(2-aminopyrazine-κN4)cobalt(II) disulfate dihydrate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1503 m1503 http://scripts.iucr.org/cgi-bin/paper?xu2658 The reaction of manganese(II) sulfate and 2-aminopyrazine affords the title salt, [Mn(H2O)6][Mn(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated cations lie on centers of inversion in octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, N—H...O and O—H...N hydrogen bonds into a three-dimensional network. urn:issn:1600-5368 Huo, L.-H. Gao, S. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045322 International Union of Crystallography The reaction of manganese(II) sulfate and 2-aminopyrazine affords the title salt, [Mn(H2O)6][Mn(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated cations lie on centers of inversion in octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, N—H...O and O—H...N hydrogen bonds into a three-dimensional network. en The reaction of manganese(II) sulfate and 2-aminopyrazine affords the title salt, [Mn(H2O)6][Mn(C4H5N3)2(H2O)4](SO4)2·2H2O. The metal atoms in the tetraaqua-coordinated and hexaaqua-coordinated cations lie on centers of inversion in octahedral geometries. The cations, anions and solvent water molecules are linked by O—H...O, N—H...O and O—H...N hydrogen bonds into a three-dimensional network. text/html Hexaaquamanganese(II) tetraaquabis(2-aminopyrazine-κN4)manganese(II) disulfate dihydrate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1504 m1504 http://scripts.iucr.org/cgi-bin/paper?cv2643 In the title compound, [Cu(C11H11NO4)(H2O)]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100]. urn:issn:1600-5368 Zhao, G.-Q. Tian, D.-M. Han, Y.-J. Xue, L.-W. Peng, Q.-L. 2009-11-04 doi:10.1107/S1600536809045292 International Union of Crystallography In the title compound, [Cu(C11H11NO4)(H2O)]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100]. en In the title compound, [Cu(C11H11NO4)(H2O)]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100]. text/html Aqua{N-[1-(2-oxidophenyl)ethylidene]-l-serinato}copper(II) monohydrate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1505 m1505 http://scripts.iucr.org/cgi-bin/paper?gk2236 The coordination geometry of the CdII atom in the title complex, [Cd(NCO)2(C10H14N4)2]n or [Cd(NCO)2(bimb)2]n, where bimb is 1,4-bis(imidazol-1-yl)butane, is distorted octahedral with the CdII atom located on an inversion center and connected to four N atoms from the imidazole units of four symmetry-related bimb ligands and two O atoms from two symmetry-related NCO− ligands. The CdII atoms are bridged by four bimb ligands, forming a two-dimensional (4,4) network. urn:issn:1600-5368 Zhu, X. Guo, Y. Zou, Y.-L. 2009-11-04 doi:10.1107/S1600536809043104 International Union of Crystallography The coordination geometry of the CdII atom in the title complex, [Cd(NCO)2(C10H14N4)2]n or [Cd(NCO)2(bimb)2]n, where bimb is 1,4-bis(imidazol-1-yl)butane, is distorted octahedral with the CdII atom located on an inversion center and connected to four N atoms from the imidazole units of four symmetry-related bimb ligands and two O atoms from two symmetry-related NCO− ligands. The CdII atoms are bridged by four bimb ligands, forming a two-dimensional (4,4) network. en The coordination geometry of the CdII atom in the title complex, [Cd(NCO)2(C10H14N4)2]n or [Cd(NCO)2(bimb)2]n, where bimb is 1,4-bis(imidazol-1-yl)butane, is distorted octahedral with the CdII atom located on an inversion center and connected to four N atoms from the imidazole units of four symmetry-related bimb ligands and two O atoms from two symmetry-related NCO− ligands. The CdII atoms are bridged by four bimb ligands, forming a two-dimensional (4,4) network. text/html Poly[bis[μ-1,4-bis(imidazol-1-yl)butane]dicyanatocadmium(II)] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1506 m1506 http://scripts.iucr.org/cgi-bin/paper?kp2236 The centrosymmetric dinuclear CuII complex, [Cu2Cl4(C24H21N5O4)2], was synthesized by the reaction of CuCl2·2H2O with the tripodal ligand 2,2′-[3-(1H-imidazol-4-ylmethyl)-3-azapentane-1,5-diyl]diphthalimide (L). Each of the CuII ions is coordinated by two N atoms from the ligand, two bridging Cl atoms and one terminal Cl atom. The CuII coordination can be best be described as a transition state between four- and five-coordination, since one of the bridging Cl atoms has a much longer Cu—Cl bond distance [2.7069 (13) Å] than the other [2.2630 (12) Å]. In addition, the Cu...Cu distance is 3.622 (1) Å. The three-dimensional structrure is generated by N—H...O, C—H...O and C—H...Cl hydrogen bonds and π–π interactions [centroid–centroid distances = 3.658 (4) and 4.020 (4) Å]. urn:issn:1600-5368 Qi, Z.-P. Wang, A.-D. Zhang, H. Wang, X.-X. 2009-11-04 doi:10.1107/S1600536809045565 International Union of Crystallography The centrosymmetric dinuclear CuII complex, [Cu2Cl4(C24H21N5O4)2], was synthesized by the reaction of CuCl2·2H2O with the tripodal ligand 2,2′-[3-(1H-imidazol-4-ylmethyl)-3-azapentane-1,5-diyl]diphthalimide (L). Each of the CuII ions is coordinated by two N atoms from the ligand, two bridging Cl atoms and one terminal Cl atom. The CuII coordination can be best be described as a transition state between four- and five-coordination, since one of the bridging Cl atoms has a much longer Cu—Cl bond distance [2.7069 (13) Å] than the other [2.2630 (12) Å]. In addition, the Cu...Cu distance is 3.622 (1) Å. The three-dimensional structrure is generated by N—H...O, C—H...O and C—H...Cl hydrogen bonds and π–π interactions [centroid–centroid distances = 3.658 (4) and 4.020 (4) Å]. en The centrosymmetric dinuclear CuII complex, [Cu2Cl4(C24H21N5O4)2], was synthesized by the reaction of CuCl2·2H2O with the tripodal ligand 2,2′-[3-(1H-imidazol-4-ylmethyl)-3-azapentane-1,5-diyl]diphthalimide (L). Each of the CuII ions is coordinated by two N atoms from the ligand, two bridging Cl atoms and one terminal Cl atom. The CuII coordination can be best be described as a transition state between four- and five-coordination, since one of the bridging Cl atoms has a much longer Cu—Cl bond distance [2.7069 (13) Å] than the other [2.2630 (12) Å]. In addition, the Cu...Cu distance is 3.622 (1) Å. The three-dimensional structrure is generated by N—H...O, C—H...O and C—H...Cl hydrogen bonds and π–π interactions [centroid–centroid distances = 3.658 (4) and 4.020 (4) Å]. text/html Di-μ-chlorido-bis(chlorido{2,2′-[3-(1H-imidazol-4-ylmethyl)-3-azapentane-1,5-diyl]diphthalimide}copper(II)) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1507 m1508 http://scripts.iucr.org/cgi-bin/paper?hb5102 In the title compound, [Au2Ba(NCS)4(C20H24O6)]n, the dithiocyanatoaurate(I) anion adopts a dimeric structure with an Au...Au distance of 3.1109 (10) Å; both AuI atoms are also bonded to two S atoms. The BaII ion adopts an irregular BaN3O6 geometry, arising from the crown ether and three adjacent thiocyanate N atoms; the extended structure of the complex can be described as a one-dimensional coordination polymer generated by the Ba...N interactions (two on the endo side and one on the exo side of the crown ether) running parallel to the b axis, with an antiparallel arrangement of ribbons in the unit cell. urn:issn:1600-5368 Stroud, T.L. Coker, N.L. Krause, J.A. 2009-11-04 doi:10.1107/S1600536809045218 International Union of Crystallography In the title compound, [Au2Ba(NCS)4(C20H24O6)]n, the dithiocyanatoaurate(I) anion adopts a dimeric structure with an Au...Au distance of 3.1109 (10) Å; both AuI atoms are also bonded to two S atoms. The BaII ion adopts an irregular BaN3O6 geometry, arising from the crown ether and three adjacent thiocyanate N atoms; the extended structure of the complex can be described as a one-dimensional coordination polymer generated by the Ba...N interactions (two on the endo side and one on the exo side of the crown ether) running parallel to the b axis, with an antiparallel arrangement of ribbons in the unit cell. en In the title compound, [Au2Ba(NCS)4(C20H24O6)]n, the dithiocyanatoaurate(I) anion adopts a dimeric structure with an Au...Au distance of 3.1109 (10) Å; both AuI atoms are also bonded to two S atoms. The BaII ion adopts an irregular BaN3O6 geometry, arising from the crown ether and three adjacent thiocyanate N atoms; the extended structure of the complex can be described as a one-dimensional coordination polymer generated by the Ba...N interactions (two on the endo side and one on the exo side of the crown ether) running parallel to the b axis, with an antiparallel arrangement of ribbons in the unit cell. text/html catena-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[a,j]cyclooctadecene)barium]-di-μ-thiocyanato-[thiocyanatodiaurate(I)(Au—Au)]-μ-thiocyanato] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1509 m1510 http://scripts.iucr.org/cgi-bin/paper?is2480 The title compound, [Cu(C5H3N2O2)2(H2O)2], is a new polymorph of the previously reported compound [Klein et al. (1982). Inorg. Chem. 21, 1891–1897]. The CuII atom, lying on an inversion center, is coordinated by two N atoms and two O atoms from two pyrazine-2-carboxylate ligands and by two water molecules in a distorted octahedral geometry with the water molecules occupying the axial sites. Intermolecular O—H...O, O—H...N and C—H...O hydrogen bonds connect the complex molecules into a two-dimensional layer parallel to (10\overline{1}), whereas the previously reported polymorph exhibits a three-dimensional hydrogen-bonded network. urn:issn:1600-5368 Wang, G.-H. He, R.-L. Meng, F.-J. Hu, N.-H. Xu, J.-W. 2009-11-04 doi:10.1107/S1600536809045371 International Union of Crystallography The title compound, [Cu(C5H3N2O2)2(H2O)2], is a new polymorph of the previously reported compound [Klein et al. (1982). Inorg. Chem. 21, 1891–1897]. The CuII atom, lying on an inversion center, is coordinated by two N atoms and two O atoms from two pyrazine-2-carboxylate ligands and by two water molecules in a distorted octahedral geometry with the water molecules occupying the axial sites. Intermolecular O—H...O, O—H...N and C—H...O hydrogen bonds connect the complex molecules into a two-dimensional layer parallel to (10\overline{1}), whereas the previously reported polymorph exhibits a three-dimensional hydrogen-bonded network. en The title compound, [Cu(C5H3N2O2)2(H2O)2], is a new polymorph of the previously reported compound [Klein et al. (1982). Inorg. Chem. 21, 1891–1897]. The CuII atom, lying on an inversion center, is coordinated by two N atoms and two O atoms from two pyrazine-2-carboxylate ligands and by two water molecules in a distorted octahedral geometry with the water molecules occupying the axial sites. Intermolecular O—H...O, O—H...N and C—H...O hydrogen bonds connect the complex molecules into a two-dimensional layer parallel to (10\overline{1}), whereas the previously reported polymorph exhibits a three-dimensional hydrogen-bonded network. text/html A polymorph of diaquabis(pyrazine-2-carboxylato-κ2N1,O)copper(II) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1511 m1511 http://scripts.iucr.org/cgi-bin/paper?br2120 The title extended solid coordination compound, {[Fe(C44H40N2O4P2)(C3H7NO)2](ClO4)2·2C3H7NO}n, was crystallized unexpectedly from the reaction mixture containing the Trost ligand (1R,2R)-(+)-1,2-diaminocyclohexane-N,N′-bis(2′-diphenylphosphinobenzoyl) and Fe(ClO4)2·6H2O in a 1:1 ratio in dimethylformamide (DMF) under reflux conditions. The polymeric complex is characterized by FeII metal centers that are coordinated by two oxidized Trost ligands, each coordinated in a bidentate fashion in a square plane, along with two DMF molecules above and below the plane [average Fe—ODMF = 2.086 (4) Å], forming an overall pseudo-octahedral geometry. The Trost ligand binds adjacent FeII centers, each FeII being bound through the O atom of one of the phosphine oxides [average Fe—OPPh2 = 2.115 (4) Å] and the carbonyl O atom of the adjacent amide [average Fe—Oamide = 2.192 (3) Å]. Disorder is observed in the co-solvated solvent: there are two DMF molecules per FeII centre, which were modeled as one DMF molecule with complete occupancy and the other being modeled in two positions with equal occupancy. Disorder was also observed with one of the perchlorate anions, which was modeled in two positions with 0.75:0.25 occupancy. urn:issn:1600-5368 Ferrell, G.R. Moore, C. Rheingold, A.L. Daley, C.J.A. 2009-11-04 doi:10.1107/S1600536809045188 International Union of Crystallography The title extended solid coordination compound, {[Fe(C44H40N2O4P2)(C3H7NO)2](ClO4)2·2C3H7NO}n, was crystallized unexpectedly from the reaction mixture containing the Trost ligand (1R,2R)-(+)-1,2-diaminocyclohexane-N,N′-bis(2′-diphenylphosphinobenzoyl) and Fe(ClO4)2·6H2O in a 1:1 ratio in dimethylformamide (DMF) under reflux conditions. The polymeric complex is characterized by FeII metal centers that are coordinated by two oxidized Trost ligands, each coordinated in a bidentate fashion in a square plane, along with two DMF molecules above and below the plane [average Fe—ODMF = 2.086 (4) Å], forming an overall pseudo-octahedral geometry. The Trost ligand binds adjacent FeII centers, each FeII being bound through the O atom of one of the phosphine oxides [average Fe—OPPh2 = 2.115 (4) Å] and the carbonyl O atom of the adjacent amide [average Fe—Oamide = 2.192 (3) Å]. Disorder is observed in the co-solvated solvent: there are two DMF molecules per FeII centre, which were modeled as one DMF molecule with complete occupancy and the other being modeled in two positions with equal occupancy. Disorder was also observed with one of the perchlorate anions, which was modeled in two positions with 0.75:0.25 occupancy. en The title extended solid coordination compound, {[Fe(C44H40N2O4P2)(C3H7NO)2](ClO4)2·2C3H7NO}n, was crystallized unexpectedly from the reaction mixture containing the Trost ligand (1R,2R)-(+)-1,2-diaminocyclohexane-N,N′-bis(2′-diphenylphosphinobenzoyl) and Fe(ClO4)2·6H2O in a 1:1 ratio in dimethylformamide (DMF) under reflux conditions. The polymeric complex is characterized by FeII metal centers that are coordinated by two oxidized Trost ligands, each coordinated in a bidentate fashion in a square plane, along with two DMF molecules above and below the plane [average Fe—ODMF = 2.086 (4) Å], forming an overall pseudo-octahedral geometry. The Trost ligand binds adjacent FeII centers, each FeII being bound through the O atom of one of the phosphine oxides [average Fe—OPPh2 = 2.115 (4) Å] and the carbonyl O atom of the adjacent amide [average Fe—Oamide = 2.192 (3) Å]. Disorder is observed in the co-solvated solvent: there are two DMF molecules per FeII centre, which were modeled as one DMF molecule with complete occupancy and the other being modeled in two positions with equal occupancy. Disorder was also observed with one of the perchlorate anions, which was modeled in two positions with 0.75:0.25 occupancy. text/html catena-Poly[[[bis(N,N-dimethylformamide)iron(II)]-{μ-2,2′-bis(diphenylphosphinoyl)-N,N′-[(1R,2R)-cyclohexane-1,2-diyl]dibenzamide}] bis(perchlorate) N,N-dimethylformamide disolvate] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1512 m1513 http://scripts.iucr.org/cgi-bin/paper?bg2301 In the title compound, [Hf(C9H6NO)4]·2C7H8, the hafnium metal centre is coordinated by four N,O-donating bidentate quinolin-8-olate ligands arranged to give a square-antiprismatic coordination polyhedron with a slightly distorted dodecahedral geometry. The average Hf—O and Hf—N distances are 2.096 (3) and 2.398 (3) Å, respectively, and the average O—Hf—N bite angle is 70.99 (11)°. The crystal packing is controlled by π–π interactions between quinoline ligands of neighbouring molecules and hydrogen-bonding interactions. The interplanar distances vary between 3.138 (1) and 3.208 (2) Å, while the centroid–centroid distances range from 3.576 (1) to 4.074 (1) Å. urn:issn:1600-5368 Viljoen, J.A. Visser, H.G. Roodt, A. Steyn, M. 2009-11-04 doi:10.1107/S1600536809043244 International Union of Crystallography In the title compound, [Hf(C9H6NO)4]·2C7H8, the hafnium metal centre is coordinated by four N,O-donating bidentate quinolin-8-olate ligands arranged to give a square-antiprismatic coordination polyhedron with a slightly distorted dodecahedral geometry. The average Hf—O and Hf—N distances are 2.096 (3) and 2.398 (3) Å, respectively, and the average O—Hf—N bite angle is 70.99 (11)°. The crystal packing is controlled by π–π interactions between quinoline ligands of neighbouring molecules and hydrogen-bonding interactions. The interplanar distances vary between 3.138 (1) and 3.208 (2) Å, while the centroid–centroid distances range from 3.576 (1) to 4.074 (1) Å. en In the title compound, [Hf(C9H6NO)4]·2C7H8, the hafnium metal centre is coordinated by four N,O-donating bidentate quinolin-8-olate ligands arranged to give a square-antiprismatic coordination polyhedron with a slightly distorted dodecahedral geometry. The average Hf—O and Hf—N distances are 2.096 (3) and 2.398 (3) Å, respectively, and the average O—Hf—N bite angle is 70.99 (11)°. The crystal packing is controlled by π–π interactions between quinoline ligands of neighbouring molecules and hydrogen-bonding interactions. The interplanar distances vary between 3.138 (1) and 3.208 (2) Å, while the centroid–centroid distances range from 3.576 (1) to 4.074 (1) Å. text/html Tetrakis(quinolin-8-olato-κ2N,O)hafnium(IV) toluene disolvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1514 m1515 http://scripts.iucr.org/cgi-bin/paper?rz2375 The title complex molecule, [Zn2(C7H3NO5)2(H2O)6], is a centrosymmetric dimer containing two zinc(II) cations with distorted octahedral geometries provided by the O atoms of three water molecules and the two bridging bidentate 5-nitrosalicylate ligands. The separation between the metal centres in the dimer is 3.1790 (11) Å. The crystal structure is stabilized by O—H...O hydrogen bonds, one of which intradimeric, linking the dimers into a three-dimensional network. urn:issn:1600-5368 Li, Q.-S. Yin, M. Wei, H. Zhou, G.-J. 2009-11-04 doi:10.1107/S1600536809045607 International Union of Crystallography The title complex molecule, [Zn2(C7H3NO5)2(H2O)6], is a centrosymmetric dimer containing two zinc(II) cations with distorted octahedral geometries provided by the O atoms of three water molecules and the two bridging bidentate 5-nitrosalicylate ligands. The separation between the metal centres in the dimer is 3.1790 (11) Å. The crystal structure is stabilized by O—H...O hydrogen bonds, one of which intradimeric, linking the dimers into a three-dimensional network. en The title complex molecule, [Zn2(C7H3NO5)2(H2O)6], is a centrosymmetric dimer containing two zinc(II) cations with distorted octahedral geometries provided by the O atoms of three water molecules and the two bridging bidentate 5-nitrosalicylate ligands. The separation between the metal centres in the dimer is 3.1790 (11) Å. The crystal structure is stabilized by O—H...O hydrogen bonds, one of which intradimeric, linking the dimers into a three-dimensional network. text/html Bis(μ-5-nitro-2-oxidobenzoato)bis[triaquazinc(II)] text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1516 m1516 http://scripts.iucr.org/cgi-bin/paper?rk2177 In the title compound, [Zn(C5H5N2O2S)2(H2O)], the central Zn atom (2 site symmetry) is five-coordinated by two N and three O atoms [Zn—N = 2.047 (3) Å, Zn—O = 2.099 (2) and 1.974 (4) Å] in a distorted square-pyramidal geometry. Besides one O atom from a water molecule, two 2-aminothiazole-4-acetate ligands provide two N and two O atoms as coordinated atoms. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds connect the molecules into an infinite three-dimensional framework. urn:issn:1600-5368 Zhang, L.-J. Shen, X.-C. Yang, Y. Liang, H. 2009-11-04 doi:10.1107/S1600536809045589 International Union of Crystallography In the title compound, [Zn(C5H5N2O2S)2(H2O)], the central Zn atom (2 site symmetry) is five-coordinated by two N and three O atoms [Zn—N = 2.047 (3) Å, Zn—O = 2.099 (2) and 1.974 (4) Å] in a distorted square-pyramidal geometry. Besides one O atom from a water molecule, two 2-aminothiazole-4-acetate ligands provide two N and two O atoms as coordinated atoms. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds connect the molecules into an infinite three-dimensional framework. en In the title compound, [Zn(C5H5N2O2S)2(H2O)], the central Zn atom (2 site symmetry) is five-coordinated by two N and three O atoms [Zn—N = 2.047 (3) Å, Zn—O = 2.099 (2) and 1.974 (4) Å] in a distorted square-pyramidal geometry. Besides one O atom from a water molecule, two 2-aminothiazole-4-acetate ligands provide two N and two O atoms as coordinated atoms. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds connect the molecules into an infinite three-dimensional framework. text/html Bis(2-aminothiazole-4-acetato)aquazinc(II) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1517 m1517 http://scripts.iucr.org/cgi-bin/paper?hb5097 In the title complex, [Ni{N(CN)2}2(C7H9NO)2], the NiII ion (site symmetry \overline{1}) adopts a distorted trans-NiO2N4 octahedral geometry. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules, forming a chain along the c axis. urn:issn:1600-5368 Kong, L.-Q. Ju, X.-P. Li, D.-C. 2009-11-07 doi:10.1107/S1600536809043359 International Union of Crystallography In the title complex, [Ni{N(CN)2}2(C7H9NO)2], the NiII ion (site symmetry \overline{1}) adopts a distorted trans-NiO2N4 octahedral geometry. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules, forming a chain along the c axis. en In the title complex, [Ni{N(CN)2}2(C7H9NO)2], the NiII ion (site symmetry \overline{1}) adopts a distorted trans-NiO2N4 octahedral geometry. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules, forming a chain along the c axis. text/html Bis(dicyanamido-κN1)bis[2-(2-hydroxyethyl)pyridine-κ2N,O]nickel(II) text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1518 m1518 http://scripts.iucr.org/cgi-bin/paper?ci2938 In the title compound, {[Ag(C10H14N4)(H2O)](C14H8O4)0.5·2H2O}n, the AgI ion is three-coordinated by two N atoms from two independent 1,1′-(butane-1,4-diyl)di-1H-imidazole (BBI) ligands and one water O atom in a distorted T-shaped coordination geometry. The biphenyl-4,4′-dicarboxylate (BPDC) dianions do not coordinate to AgI ions but act as counter-ions. The AgI ions are linked by BBI ligands, forming a zigzag chain. These chains are linked into a two-dimensional supramolecular architecture by O—H...O hydrogen-bonding interactions between water molecules and carboxylate O atoms of the BPDC dianions. urn:issn:1600-5368 Zhang, Z. 2009-11-07 doi:10.1107/S1600536809045826 International Union of Crystallography In the title compound, {[Ag(C10H14N4)(H2O)](C14H8O4)0.5·2H2O}n, the AgI ion is three-coordinated by two N atoms from two independent 1,1′-(butane-1,4-diyl)di-1H-imidazole (BBI) ligands and one water O atom in a distorted T-shaped coordination geometry. The biphenyl-4,4′-dicarboxylate (BPDC) dianions do not coordinate to AgI ions but act as counter-ions. The AgI ions are linked by BBI ligands, forming a zigzag chain. These chains are linked into a two-dimensional supramolecular architecture by O—H...O hydrogen-bonding interactions between water molecules and carboxylate O atoms of the BPDC dianions. en In the title compound, {[Ag(C10H14N4)(H2O)](C14H8O4)0.5·2H2O}n, the AgI ion is three-coordinated by two N atoms from two independent 1,1′-(butane-1,4-diyl)di-1H-imidazole (BBI) ligands and one water O atom in a distorted T-shaped coordination geometry. The biphenyl-4,4′-dicarboxylate (BPDC) dianions do not coordinate to AgI ions but act as counter-ions. The AgI ions are linked by BBI ligands, forming a zigzag chain. These chains are linked into a two-dimensional supramolecular architecture by O—H...O hydrogen-bonding interactions between water molecules and carboxylate O atoms of the BPDC dianions. text/html catena-Poly[[[aquasilver(I)]-μ-1,1′-(butane-1,4-diyl)di-1H-imidazole-κ2N3:N3′] hemi(biphenyl-4,4′-dicarboxylate) dihydrate] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1519 m1520 http://scripts.iucr.org/cgi-bin/paper?dn2508 The title compound, [Ag(C9H7NO)2](C7H3N2O7), was prepared from 3,5-dinitrosalicylic acid (DNS), quinolin-8-ol and AgNO3. The AgI atom is coordinated by two N atoms and two O atoms from two quinolin-8-ols in a roughly planar [maximum deviation = 0.223 (2) Å] environment. The two quinolin-8-ol ligands are bent slightly with respect to each other, making a dihedral angle of 9.55 (9)°. The DNS anion interacts with the silver complex through O—H...O hydrogen bonds urn:issn:1600-5368 Zhang, C.-L. Jian, F.-F. 2009-11-07 doi:10.1107/S1600536809045905 International Union of Crystallography The title compound, [Ag(C9H7NO)2](C7H3N2O7), was prepared from 3,5-dinitrosalicylic acid (DNS), quinolin-8-ol and AgNO3. The AgI atom is coordinated by two N atoms and two O atoms from two quinolin-8-ols in a roughly planar [maximum deviation = 0.223 (2) Å] environment. The two quinolin-8-ol ligands are bent slightly with respect to each other, making a dihedral angle of 9.55 (9)°. The DNS anion interacts with the silver complex through O—H...O hydrogen bonds en The title compound, [Ag(C9H7NO)2](C7H3N2O7), was prepared from 3,5-dinitrosalicylic acid (DNS), quinolin-8-ol and AgNO3. The AgI atom is coordinated by two N atoms and two O atoms from two quinolin-8-ols in a roughly planar [maximum deviation = 0.223 (2) Å] environment. The two quinolin-8-ol ligands are bent slightly with respect to each other, making a dihedral angle of 9.55 (9)°. The DNS anion interacts with the silver complex through O—H...O hydrogen bonds text/html Bis(quinolin-8-ol)silver(I) 2-hydroxy-3,5-dinitrobenzoate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1521 m1521 http://scripts.iucr.org/cgi-bin/paper?bt5123 The title compound, [Zn(C2H8N2)3](SiF6), was synthesized ionothermally using choline chloride–imidazolidone as solvent and template provider. In the crystal structure, the anions and cations are located on special positions of site symmetry 3.2 and show a typical octahedral geometry. The ZnII ion is coordinated by six N atoms from three ethylenediamine molecules. The crystal structure displays weak hydrogen bonding between [SiF6]2− anions and the ethylenediamine NH hydrogen atoms. urn:issn:1600-5368 Li, Y. Shi, Q. Slawin, A.M.Z. Woollins, J.D. Dong, J. 2009-11-07 doi:10.1107/S1600536809045693 International Union of Crystallography The title compound, [Zn(C2H8N2)3](SiF6), was synthesized ionothermally using choline chloride–imidazolidone as solvent and template provider. In the crystal structure, the anions and cations are located on special positions of site symmetry 3.2 and show a typical octahedral geometry. The ZnII ion is coordinated by six N atoms from three ethylenediamine molecules. The crystal structure displays weak hydrogen bonding between [SiF6]2− anions and the ethylenediamine NH hydrogen atoms. en The title compound, [Zn(C2H8N2)3](SiF6), was synthesized ionothermally using choline chloride–imidazolidone as solvent and template provider. In the crystal structure, the anions and cations are located on special positions of site symmetry 3.2 and show a typical octahedral geometry. The ZnII ion is coordinated by six N atoms from three ethylenediamine molecules. The crystal structure displays weak hydrogen bonding between [SiF6]2− anions and the ethylenediamine NH hydrogen atoms. text/html Tris(ethylenediamine)zinc(II) hexafluoridosilicate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1522 m1522 http://scripts.iucr.org/cgi-bin/paper?hy2243 In the title compound, [Ag2(C5H2N2O4)(NH3)2], each of the two AgI atoms is coordinated by two N atoms from an ammonia molecule and a 5-carboxy-1H-imidazole-4-carboxylate ligand in an almost linear geometry, and by one carboxylate O atom with a weak interaction. The Ag atoms are assembled into a linear tetramer through Ag...Ag interactions. Each Ag tetramer is linked by four 5-carboxy-1H-imidazole-4-carboxylate ligands, forming a puckered chain. The complex involves a strong intramolecular O—H...O hydrogen bond. urn:issn:1600-5368 Zhou, R.-S. Song, J.-F. 2009-11-07 doi:10.1107/S1600536809045747 International Union of Crystallography In the title compound, [Ag2(C5H2N2O4)(NH3)2], each of the two AgI atoms is coordinated by two N atoms from an ammonia molecule and a 5-carboxy-1H-imidazole-4-carboxylate ligand in an almost linear geometry, and by one carboxylate O atom with a weak interaction. The Ag atoms are assembled into a linear tetramer through Ag...Ag interactions. Each Ag tetramer is linked by four 5-carboxy-1H-imidazole-4-carboxylate ligands, forming a puckered chain. The complex involves a strong intramolecular O—H...O hydrogen bond. en In the title compound, [Ag2(C5H2N2O4)(NH3)2], each of the two AgI atoms is coordinated by two N atoms from an ammonia molecule and a 5-carboxy-1H-imidazole-4-carboxylate ligand in an almost linear geometry, and by one carboxylate O atom with a weak interaction. The Ag atoms are assembled into a linear tetramer through Ag...Ag interactions. Each Ag tetramer is linked by four 5-carboxy-1H-imidazole-4-carboxylate ligands, forming a puckered chain. The complex involves a strong intramolecular O—H...O hydrogen bond. text/html (μ-5-Carboxy-1H-imidazole-4-carboxylato-κ4N1,O5:N3,O4)bis[amminesilver(I)] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1523 m1523 http://scripts.iucr.org/cgi-bin/paper?ci2959 In the title compound, [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O, the ZnII ion is in a distorted tetrahedral geometry being coordinated by two thiosemicarbazone ligands via N and S atoms. One of the Cp rings is disordered over two positions with occupancies of 0.55 and 0.45. The dihedral angle between the substituted Cp rings is 56.1 (5)° and the two phenyl rings are orientated at a dihedral angle of 41.7 (4)°. In the crystal structure, intermolecular O—H...S, N—H...O and C—H...N hydrogen bonds link the molecules into chains along the b axis. The structure is further consolidated by O—H...π interactions. urn:issn:1600-5368 Vikneswaran, M.R. Teoh, S.G. Yeap, C.S. Fun, H.-K. 2009-11-07 doi:10.1107/S1600536809046078 International Union of Crystallography In the title compound, [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O, the ZnII ion is in a distorted tetrahedral geometry being coordinated by two thiosemicarbazone ligands via N and S atoms. One of the Cp rings is disordered over two positions with occupancies of 0.55 and 0.45. The dihedral angle between the substituted Cp rings is 56.1 (5)° and the two phenyl rings are orientated at a dihedral angle of 41.7 (4)°. In the crystal structure, intermolecular O—H...S, N—H...O and C—H...N hydrogen bonds link the molecules into chains along the b axis. The structure is further consolidated by O—H...π interactions. en In the title compound, [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O, the ZnII ion is in a distorted tetrahedral geometry being coordinated by two thiosemicarbazone ligands via N and S atoms. One of the Cp rings is disordered over two positions with occupancies of 0.55 and 0.45. The dihedral angle between the substituted Cp rings is 56.1 (5)° and the two phenyl rings are orientated at a dihedral angle of 41.7 (4)°. In the crystal structure, intermolecular O—H...S, N—H...O and C—H...N hydrogen bonds link the molecules into chains along the b axis. The structure is further consolidated by O—H...π interactions. text/html Bis(1-ferrocenylmethylidene-4-phenylthiosemicarbazidato-κ2N1,S)zinc(II) monohydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1524 m1525 http://scripts.iucr.org/cgi-bin/paper?hy2244 The asymmetric unit of the title complex, [Ni(C16H20N2)2(H2O)2]Cl2·C3H7NO, consists of two NiII atoms, each lying on an inversion center, two Cl anions, two N,N′-dibenzylethane-1,2-diamine ligands, two coordinated water molecules and one N,N-dimethylformamide solvent molecule. Each NiII atom is six-coordinated in a distorted octahedral coordination geometry, with the equatorial plane formed by four N atoms and the axial positions occupied by two water molecules. The complex molecules are linked into a chain along [001] by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds. The C atoms and H atoms of the solvent molecule are disordered over two sites in a ratio of 0.52 (2):0.48 (2). urn:issn:1600-5368 Liu, Y.-F. Xia, H.-T. Wang, D.-Q. Gong, X.-L. 2009-11-07 doi:10.1107/S1600536809046042 International Union of Crystallography The asymmetric unit of the title complex, [Ni(C16H20N2)2(H2O)2]Cl2·C3H7NO, consists of two NiII atoms, each lying on an inversion center, two Cl anions, two N,N′-dibenzylethane-1,2-diamine ligands, two coordinated water molecules and one N,N-dimethylformamide solvent molecule. Each NiII atom is six-coordinated in a distorted octahedral coordination geometry, with the equatorial plane formed by four N atoms and the axial positions occupied by two water molecules. The complex molecules are linked into a chain along [001] by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds. The C atoms and H atoms of the solvent molecule are disordered over two sites in a ratio of 0.52 (2):0.48 (2). en The asymmetric unit of the title complex, [Ni(C16H20N2)2(H2O)2]Cl2·C3H7NO, consists of two NiII atoms, each lying on an inversion center, two Cl anions, two N,N′-dibenzylethane-1,2-diamine ligands, two coordinated water molecules and one N,N-dimethylformamide solvent molecule. Each NiII atom is six-coordinated in a distorted octahedral coordination geometry, with the equatorial plane formed by four N atoms and the axial positions occupied by two water molecules. The complex molecules are linked into a chain along [001] by N—H...Cl, N—H...O and O—H...Cl hydrogen bonds. The C atoms and H atoms of the solvent molecule are disordered over two sites in a ratio of 0.52 (2):0.48 (2). text/html Diaquabis(N,N′-dibenzylethane-1,2-diamine-κ2N,N′)nickel(II) dichloride N,N-dimethylformamide solvate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1526 m1527 http://scripts.iucr.org/cgi-bin/paper?wm2267 The title compound, [Rh2(C6H5N2O2)2(C2H3O)2I2(C5H9O3P)2], contains a binuclear centrosymmetric RhIII dimer bridged by iodide anions, with respective Rh...Rh and I...I distances of 4.1437 (5) and 3.9144 (5) Å. The RhIII atom is in a distorted octahedral RhCI2O2P coordination with considerably different Rh—I distances to the bridging iodide anions. There are no classical hydrogen-bonding interactions observed for this complex. urn:issn:1600-5368 Venter, J.A. Purcell, W. Visser, H.G. 2009-11-07 doi:10.1107/S1600536809043050 International Union of Crystallography The title compound, [Rh2(C6H5N2O2)2(C2H3O)2I2(C5H9O3P)2], contains a binuclear centrosymmetric RhIII dimer bridged by iodide anions, with respective Rh...Rh and I...I distances of 4.1437 (5) and 3.9144 (5) Å. The RhIII atom is in a distorted octahedral RhCI2O2P coordination with considerably different Rh—I distances to the bridging iodide anions. There are no classical hydrogen-bonding interactions observed for this complex. en The title compound, [Rh2(C6H5N2O2)2(C2H3O)2I2(C5H9O3P)2], contains a binuclear centrosymmetric RhIII dimer bridged by iodide anions, with respective Rh...Rh and I...I distances of 4.1437 (5) and 3.9144 (5) Å. The RhIII atom is in a distorted octahedral RhCI2O2P coordination with considerably different Rh—I distances to the bridging iodide anions. There are no classical hydrogen-bonding interactions observed for this complex. text/html Di-μ-iodido-bis[acetyl(4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane)(N-nitroso-N-oxidoaniline-κ2O,O′)rhodium(III)] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1528 m1529 http://scripts.iucr.org/cgi-bin/paper?om2294 The title complex, [Ni(C10H10N6)2][Ni(CN)4]·2H2O, contains an octahedral nickel(II) cation and a square-planar nickel(II) anion. Both the cation and the anion reside on a crystallographic center of inversion. The NiII center in the cation is coordinated by six pyrazol-1-yl rings of two chelating tripyrazol-1-ylmethane [HC(pz)3] ligands, with Ni—N distances that range between 2.0647 (19) and 2.0828 (19) Å. The NiII center in the anion is coordinated by four cyanide ligands, with Ni—C distances in the range 1.869 (2)–1.869 (3) Å. The [Ni(CN)4]2− anions are linked by inversion-related water molecules into extended chains that run parallel to the a axis. urn:issn:1600-5368 Lyubartseva, G. Parkin, S. 2009-11-07 doi:10.1107/S1600536809046108 International Union of Crystallography The title complex, [Ni(C10H10N6)2][Ni(CN)4]·2H2O, contains an octahedral nickel(II) cation and a square-planar nickel(II) anion. Both the cation and the anion reside on a crystallographic center of inversion. The NiII center in the cation is coordinated by six pyrazol-1-yl rings of two chelating tripyrazol-1-ylmethane [HC(pz)3] ligands, with Ni—N distances that range between 2.0647 (19) and 2.0828 (19) Å. The NiII center in the anion is coordinated by four cyanide ligands, with Ni—C distances in the range 1.869 (2)–1.869 (3) Å. The [Ni(CN)4]2− anions are linked by inversion-related water molecules into extended chains that run parallel to the a axis. en The title complex, [Ni(C10H10N6)2][Ni(CN)4]·2H2O, contains an octahedral nickel(II) cation and a square-planar nickel(II) anion. Both the cation and the anion reside on a crystallographic center of inversion. The NiII center in the cation is coordinated by six pyrazol-1-yl rings of two chelating tripyrazol-1-ylmethane [HC(pz)3] ligands, with Ni—N distances that range between 2.0647 (19) and 2.0828 (19) Å. The NiII center in the anion is coordinated by four cyanide ligands, with Ni—C distances in the range 1.869 (2)–1.869 (3) Å. The [Ni(CN)4]2− anions are linked by inversion-related water molecules into extended chains that run parallel to the a axis. text/html Bis(tripyrazol-1-ylmethane)nickel(II) tetracyanidonickelate(II) dihydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1530 m1530 http://scripts.iucr.org/cgi-bin/paper?hb5165 In the centrosymmetric dinuclear title compound, [Ti2(C10H8NO)2(C2H5O)6], the Ti atom is bonded to an N,O-bidentate quinolin-8-olate ligand, two terminal ethanolate anions and two bridging ethanolate anions in a distorted TiNO5 octahedral geometry. An intramolecular C—H...O hydrogen bond occurs; in the crystal, intermolecular C—H...O interactions help to establish the packing. urn:issn:1600-5368 Fazaeli, Y. Najafi, E. Amini, M.M. Khavasi, H.R. 2009-11-07 doi:10.1107/S1600536809045796 International Union of Crystallography In the centrosymmetric dinuclear title compound, [Ti2(C10H8NO)2(C2H5O)6], the Ti atom is bonded to an N,O-bidentate quinolin-8-olate ligand, two terminal ethanolate anions and two bridging ethanolate anions in a distorted TiNO5 octahedral geometry. An intramolecular C—H...O hydrogen bond occurs; in the crystal, intermolecular C—H...O interactions help to establish the packing. en In the centrosymmetric dinuclear title compound, [Ti2(C10H8NO)2(C2H5O)6], the Ti atom is bonded to an N,O-bidentate quinolin-8-olate ligand, two terminal ethanolate anions and two bridging ethanolate anions in a distorted TiNO5 octahedral geometry. An intramolecular C—H...O hydrogen bond occurs; in the crystal, intermolecular C—H...O interactions help to establish the packing. text/html Di-μ-ethanolato-bis[diethanolato(2-methylquinolin-8-olato)titanium(IV)] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1531 m1531 http://scripts.iucr.org/cgi-bin/paper?zq2009 In the structure of the title complex, [Cu(C7H5O2)(OH)(C12H12N2)(C7H6O2)]·H2O, the CuII ion is pentacoordinated in a tetragonal-pyramidal geometry with one O atom of a hydroxide group, one O atom of a benzoate anion and two N atoms of a 4,4′-dimethyl-2,2′-bipyridine ligand occupying the basal plane, and one O atom of a benzoic acid molecule located at the apical site. The title complex was refined with a metal-coordinated OH group and a `free' benzoic acid molecule, although it can be assumed that the proton is delocalized between the OH and the COOH group. The uncoordinated water molecule is equally disordered over two positions. The structure displays O—H...O hydrogen bonding. urn:issn:1600-5368 Yao, L. Li, W.-J. 2009-11-07 doi:10.1107/S1600536809043189 International Union of Crystallography In the structure of the title complex, [Cu(C7H5O2)(OH)(C12H12N2)(C7H6O2)]·H2O, the CuII ion is pentacoordinated in a tetragonal-pyramidal geometry with one O atom of a hydroxide group, one O atom of a benzoate anion and two N atoms of a 4,4′-dimethyl-2,2′-bipyridine ligand occupying the basal plane, and one O atom of a benzoic acid molecule located at the apical site. The title complex was refined with a metal-coordinated OH group and a `free' benzoic acid molecule, although it can be assumed that the proton is delocalized between the OH and the COOH group. The uncoordinated water molecule is equally disordered over two positions. The structure displays O—H...O hydrogen bonding. en In the structure of the title complex, [Cu(C7H5O2)(OH)(C12H12N2)(C7H6O2)]·H2O, the CuII ion is pentacoordinated in a tetragonal-pyramidal geometry with one O atom of a hydroxide group, one O atom of a benzoate anion and two N atoms of a 4,4′-dimethyl-2,2′-bipyridine ligand occupying the basal plane, and one O atom of a benzoic acid molecule located at the apical site. The title complex was refined with a metal-coordinated OH group and a `free' benzoic acid molecule, although it can be assumed that the proton is delocalized between the OH and the COOH group. The uncoordinated water molecule is equally disordered over two positions. The structure displays O—H...O hydrogen bonding. text/html (Benzoato-κO)(benzoic acid-κO)(4,4′-dimethyl-2,2′-bipyridine-κ2N,N′)hydroxidocopper(II) monohydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1532 m1532 http://scripts.iucr.org/cgi-bin/paper?br2124 In the title compound, [Pd(NO3)2(C10H17NO)2], the PdII centre is located on an inversion center and is coordinated in a square-planar geometry by two O atoms of the monodentate nitrate groups and two carbonyl O atoms of the 1-cyclohexylpyrrolidin-2-one ligands. urn:issn:1600-5368 Takahashi, Y. Ikeda, Y. 2009-11-07 doi:10.1107/S1600536809045930 International Union of Crystallography In the title compound, [Pd(NO3)2(C10H17NO)2], the PdII centre is located on an inversion center and is coordinated in a square-planar geometry by two O atoms of the monodentate nitrate groups and two carbonyl O atoms of the 1-cyclohexylpyrrolidin-2-one ligands. en In the title compound, [Pd(NO3)2(C10H17NO)2], the PdII centre is located on an inversion center and is coordinated in a square-planar geometry by two O atoms of the monodentate nitrate groups and two carbonyl O atoms of the 1-cyclohexylpyrrolidin-2-one ligands. text/html trans-Bis(1-cyclohexylpyrrolidin-2-one)dinitratopalladium(II) text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1533 m1534 http://scripts.iucr.org/cgi-bin/paper?bt5122 The AgI atom in the salt, [Ag(C4H6N2)2]NO3·2H2O, shows a nearly linear coordination [N—Ag—N = 178.26 (7)°]. The cation, anion and water molecules are linked by N—H...O and O—H...O hydrogen bonds into a layer motif extending parallel to (101). urn:issn:1600-5368 Cong, F.-D. Yu, F.-Y. Wei, Z. Ng, S.W. 2009-11-07 doi:10.1107/S1600536809045838 International Union of Crystallography The AgI atom in the salt, [Ag(C4H6N2)2]NO3·2H2O, shows a nearly linear coordination [N—Ag—N = 178.26 (7)°]. The cation, anion and water molecules are linked by N—H...O and O—H...O hydrogen bonds into a layer motif extending parallel to (101). en The AgI atom in the salt, [Ag(C4H6N2)2]NO3·2H2O, shows a nearly linear coordination [N—Ag—N = 178.26 (7)°]. The cation, anion and water molecules are linked by N—H...O and O—H...O hydrogen bonds into a layer motif extending parallel to (101). text/html Bis(2-methyl-1H-imidazole-κN3)silver(I) nitrate dihydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1535 m1535 http://scripts.iucr.org/cgi-bin/paper?ez2192 The structure of the title compound, [PdCl2(C21H21O3P)2]·C6H6, shows a square-planar geometry for the PdII atom within a Cl2[P(PhOMe)3]2 ligand set. The crystal structure contains benzene as solvent. The PdII atom sits on a centre of inversion and therefore the asymmetric unit contains the PdII atom, one Cl atom, one tris(4-methoxyphenyl)phosphine ligand and one half of the benzene solvent molecule. urn:issn:1600-5368 Blerk, C. van Holzapfel, C.W. 2009-11-07 doi:10.1107/S1600536809046261 International Union of Crystallography The structure of the title compound, [PdCl2(C21H21O3P)2]·C6H6, shows a square-planar geometry for the PdII atom within a Cl2[P(PhOMe)3]2 ligand set. The crystal structure contains benzene as solvent. The PdII atom sits on a centre of inversion and therefore the asymmetric unit contains the PdII atom, one Cl atom, one tris(4-methoxyphenyl)phosphine ligand and one half of the benzene solvent molecule. en The structure of the title compound, [PdCl2(C21H21O3P)2]·C6H6, shows a square-planar geometry for the PdII atom within a Cl2[P(PhOMe)3]2 ligand set. The crystal structure contains benzene as solvent. The PdII atom sits on a centre of inversion and therefore the asymmetric unit contains the PdII atom, one Cl atom, one tris(4-methoxyphenyl)phosphine ligand and one half of the benzene solvent molecule. text/html trans-Dichloridobis[tris(4-methoxyphenyl)phosphine]palladium(II) benzene monosolvate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1536 m1536 http://scripts.iucr.org/cgi-bin/paper?rz2381 In the polymeric title complex, [Fe(C16H8O8)(C10H8N2)2]n, the iron(II) cation is coordinated by four O atoms from three different 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands and two N atoms from two 4,4′-bipyridine ligands in a distorted octahedral geometry. The 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands bridge adjacent cations, forming chains parallel to the c axis. The chains are further connected by intermolecular O—H...N hydrogen bonds, forming two-dimensional supramolecular layers parallel to (010). urn:issn:1600-5368 Meng, Q.-H. Lai, H.-L. Lu, H. Luo, Y.-F. Zeng, R.-H. 2009-11-07 doi:10.1107/S1600536809046273 International Union of Crystallography In the polymeric title complex, [Fe(C16H8O8)(C10H8N2)2]n, the iron(II) cation is coordinated by four O atoms from three different 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands and two N atoms from two 4,4′-bipyridine ligands in a distorted octahedral geometry. The 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands bridge adjacent cations, forming chains parallel to the c axis. The chains are further connected by intermolecular O—H...N hydrogen bonds, forming two-dimensional supramolecular layers parallel to (010). en In the polymeric title complex, [Fe(C16H8O8)(C10H8N2)2]n, the iron(II) cation is coordinated by four O atoms from three different 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands and two N atoms from two 4,4′-bipyridine ligands in a distorted octahedral geometry. The 4,4′-dicarboxybiphenyl-3,3′-dicarboxylate ligands bridge adjacent cations, forming chains parallel to the c axis. The chains are further connected by intermolecular O—H...N hydrogen bonds, forming two-dimensional supramolecular layers parallel to (010). text/html Poly[bis(4,4′-bipyridine)(μ3-4,4′-dicarboxybiphenyl-3,3′-dicarboxylato)iron(II)] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1537 m1538 http://scripts.iucr.org/cgi-bin/paper?dn2503 In the title compound, [CuCl3(C6H16N3)]·H2O, the copper(II) ion is five-coordinated by two N atoms from the bidentate 4-(2-aminoethyl)piperazin-1-ium cation and three chloride ions in a distorted square-pyramidal environment. Intermolecular N—H...Cl and O—H...Cl hydrogen bonds build up an intricate three-dimensional network. urn:issn:1600-5368 Ikram, B. Fatma, Z. 2009-11-07 doi:10.1107/S1600536809046121 International Union of Crystallography In the title compound, [CuCl3(C6H16N3)]·H2O, the copper(II) ion is five-coordinated by two N atoms from the bidentate 4-(2-aminoethyl)piperazin-1-ium cation and three chloride ions in a distorted square-pyramidal environment. Intermolecular N—H...Cl and O—H...Cl hydrogen bonds build up an intricate three-dimensional network. en In the title compound, [CuCl3(C6H16N3)]·H2O, the copper(II) ion is five-coordinated by two N atoms from the bidentate 4-(2-aminoethyl)piperazin-1-ium cation and three chloride ions in a distorted square-pyramidal environment. Intermolecular N—H...Cl and O—H...Cl hydrogen bonds build up an intricate three-dimensional network. text/html [4-(2-Aminoethyl)piperazin-1-ium]trichloridocopper(II) monohydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1539 m1539 http://scripts.iucr.org/cgi-bin/paper?ci2960 The asymmetric unit of the title compound, (CH6N3)4[Cu(C6H5O7)2]·2H2O, contains one-half of a centrosymmetric CuII complex anion, two guanidinium cations and a water molecule. The CuII ion, lying on a crystallographic inversion center, is hexacoordinated with two citrate anions in a distorted octahedral geometry. An intramolecular O—H...O hydrogen bond generates an S(6) ring motif. In the crystal structure, molecules are linked into a three-dimensional framework by intermolecular N—H...O and O—H...O hydrogen bonds. urn:issn:1600-5368 Al-Dajani, M.T.M. Abdallah, H.H. Mohamed, N. Yeap, C.S. Fun, H.-K. 2009-11-07 doi:10.1107/S1600536809046170 International Union of Crystallography The asymmetric unit of the title compound, (CH6N3)4[Cu(C6H5O7)2]·2H2O, contains one-half of a centrosymmetric CuII complex anion, two guanidinium cations and a water molecule. The CuII ion, lying on a crystallographic inversion center, is hexacoordinated with two citrate anions in a distorted octahedral geometry. An intramolecular O—H...O hydrogen bond generates an S(6) ring motif. In the crystal structure, molecules are linked into a three-dimensional framework by intermolecular N—H...O and O—H...O hydrogen bonds. en The asymmetric unit of the title compound, (CH6N3)4[Cu(C6H5O7)2]·2H2O, contains one-half of a centrosymmetric CuII complex anion, two guanidinium cations and a water molecule. The CuII ion, lying on a crystallographic inversion center, is hexacoordinated with two citrate anions in a distorted octahedral geometry. An intramolecular O—H...O hydrogen bond generates an S(6) ring motif. In the crystal structure, molecules are linked into a three-dimensional framework by intermolecular N—H...O and O—H...O hydrogen bonds. text/html Tetraguanidinium bis[citrato(3−)]cuprate(II) dihydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1540 m1541 http://scripts.iucr.org/cgi-bin/paper?hy2242 The title complex, [Fe2(C2H5S)3(C12H21Si)2], has an unusual Fe2S3 core. The two 1,2,3,4-tetramethyl-5-(trimethylsilyl)cyclopentadienyl (Cp′) ligands coordinate to the Fe atoms with their C5 planes perpendicular [dihedral angles = 88.23 (7) and 88.55 (7)°] to the Fe—Fe vector, building two Cp′Fe subunits. These two subunits are bridged by three thiolate ligands. There are no significant differences in the coordination geometries between the two Fe atoms. The short Fe—Fe distance of 2.7842 (5) Å is clear evidence of an intermetallic bond. Such a diiron–sulfur structure might act as a model of active sites in some metalloproteins. urn:issn:1600-5368 Li, J. 2009-11-07 doi:10.1107/S1600536809045735 International Union of Crystallography The title complex, [Fe2(C2H5S)3(C12H21Si)2], has an unusual Fe2S3 core. The two 1,2,3,4-tetramethyl-5-(trimethylsilyl)cyclopentadienyl (Cp′) ligands coordinate to the Fe atoms with their C5 planes perpendicular [dihedral angles = 88.23 (7) and 88.55 (7)°] to the Fe—Fe vector, building two Cp′Fe subunits. These two subunits are bridged by three thiolate ligands. There are no significant differences in the coordination geometries between the two Fe atoms. The short Fe—Fe distance of 2.7842 (5) Å is clear evidence of an intermetallic bond. Such a diiron–sulfur structure might act as a model of active sites in some metalloproteins. en The title complex, [Fe2(C2H5S)3(C12H21Si)2], has an unusual Fe2S3 core. The two 1,2,3,4-tetramethyl-5-(trimethylsilyl)cyclopentadienyl (Cp′) ligands coordinate to the Fe atoms with their C5 planes perpendicular [dihedral angles = 88.23 (7) and 88.55 (7)°] to the Fe—Fe vector, building two Cp′Fe subunits. These two subunits are bridged by three thiolate ligands. There are no significant differences in the coordination geometries between the two Fe atoms. The short Fe—Fe distance of 2.7842 (5) Å is clear evidence of an intermetallic bond. Such a diiron–sulfur structure might act as a model of active sites in some metalloproteins. text/html Tri-μ-ethanethiolato-bis{[η5-1,2,3,4-tetramethyl-5-(trimethylsilyl)cyclopentadienyl]iron(II,III)}(FeII–FeIII) text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1542 m1542 http://scripts.iucr.org/cgi-bin/paper?ci2963 The three-dimensional coordination polymer, [Mn2(C12H6O4)2(C12H6N2O2)(H2O)]n, features a water-coordinated MnII ion and an N-heterocycle-chelated MnII ion, both in six-coordinate octahedral geometries. Of the two rigid dianions, one is bonded to four MnII ions, with each of the O atoms being connected to a different metal ion. The other dianion uses one carboxylate group to chelate to one MnII ion and its other carboxylate group to bind to two MnII ions. urn:issn:1600-5368 Cong, F.-D. Yu, F.-Y. Wei, Z. Ng, S.W. 2009-11-07 doi:10.1107/S1600536809046388 International Union of Crystallography The three-dimensional coordination polymer, [Mn2(C12H6O4)2(C12H6N2O2)(H2O)]n, features a water-coordinated MnII ion and an N-heterocycle-chelated MnII ion, both in six-coordinate octahedral geometries. Of the two rigid dianions, one is bonded to four MnII ions, with each of the O atoms being connected to a different metal ion. The other dianion uses one carboxylate group to chelate to one MnII ion and its other carboxylate group to bind to two MnII ions. en The three-dimensional coordination polymer, [Mn2(C12H6O4)2(C12H6N2O2)(H2O)]n, features a water-coordinated MnII ion and an N-heterocycle-chelated MnII ion, both in six-coordinate octahedral geometries. Of the two rigid dianions, one is bonded to four MnII ions, with each of the O atoms being connected to a different metal ion. The other dianion uses one carboxylate group to chelate to one MnII ion and its other carboxylate group to bind to two MnII ions. text/html Poly[aquabis(μ4-naphthalene-1,4-dicarboxylato)(1,10-phenanthroline-5,6-dione)dimanganese(II)] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1543 m1543 http://scripts.iucr.org/cgi-bin/paper?ci2964 The PbII atom in the polymeric title compound, [Pb(C8H4O4)(C12H6N2O2)]n, is chelated by the N-heterocycle, and adjacent atoms are bridged by rigid terephthalate dianions into a linear chain. The PbII atom is stereochemically active in a ψ-square-pyramidal coordination geometry in which the lone-pair electrons occupy a basal site. When three other weaker Pb...O interactions are considered, the geometry is a ψ-dodecahedron. urn:issn:1600-5368 Cong, F.-D. Yu, F.-Y. Wei, Z. Ng, S.W. 2009-11-07 doi:10.1107/S1600536809046455 International Union of Crystallography The PbII atom in the polymeric title compound, [Pb(C8H4O4)(C12H6N2O2)]n, is chelated by the N-heterocycle, and adjacent atoms are bridged by rigid terephthalate dianions into a linear chain. The PbII atom is stereochemically active in a ψ-square-pyramidal coordination geometry in which the lone-pair electrons occupy a basal site. When three other weaker Pb...O interactions are considered, the geometry is a ψ-dodecahedron. en The PbII atom in the polymeric title compound, [Pb(C8H4O4)(C12H6N2O2)]n, is chelated by the N-heterocycle, and adjacent atoms are bridged by rigid terephthalate dianions into a linear chain. The PbII atom is stereochemically active in a ψ-square-pyramidal coordination geometry in which the lone-pair electrons occupy a basal site. When three other weaker Pb...O interactions are considered, the geometry is a ψ-dodecahedron. text/html catena-Poly[[(1,10-phenanthroline-5,6-dione-κ2N,N′)lead(II)]-μ-terephthalato-κ2O1:O4] text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1544 m1544 http://scripts.iucr.org/cgi-bin/paper?hb5140 The asymmetric unit of the title compound, [Mo2(η5-C5H5)2(C22H29P)2(CO)4]·2C4H8O, contains two half-molecules of the organometallic species and two solvent molecules. Both organometallic molecules are completed by crystallographic inversion symmetry, yielding dimeric units with Mo—Mo single-bond lengths of 3.2703 (6) and 3.2548 (6) Å. Each Mo atom is also coordinated by an η5-cyclopentdienyl ligand, two carbonyl ligands, and a (dec-9-en-1-yl)diphenylphosphine ligand. urn:issn:1600-5368 Shultz, G. Zakharov, L.N. Tyler, D.R. 2009-11-11 doi:10.1107/S1600536809046327 International Union of Crystallography The asymmetric unit of the title compound, [Mo2(η5-C5H5)2(C22H29P)2(CO)4]·2C4H8O, contains two half-molecules of the organometallic species and two solvent molecules. Both organometallic molecules are completed by crystallographic inversion symmetry, yielding dimeric units with Mo—Mo single-bond lengths of 3.2703 (6) and 3.2548 (6) Å. Each Mo atom is also coordinated by an η5-cyclopentdienyl ligand, two carbonyl ligands, and a (dec-9-en-1-yl)diphenylphosphine ligand. en The asymmetric unit of the title compound, [Mo2(η5-C5H5)2(C22H29P)2(CO)4]·2C4H8O, contains two half-molecules of the organometallic species and two solvent molecules. Both organometallic molecules are completed by crystallographic inversion symmetry, yielding dimeric units with Mo—Mo single-bond lengths of 3.2703 (6) and 3.2548 (6) Å. Each Mo atom is also coordinated by an η5-cyclopentdienyl ligand, two carbonyl ligands, and a (dec-9-en-1-yl)diphenylphosphine ligand. text/html Tetracarbonylbis(η5-cyclopentadienyl)bis[(dec-9-en-1-yl)diphenylphosphine]dimolybdenum(0)(Mo—Mo) tetrahydrofuran disolvate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1545 m1545 http://scripts.iucr.org/cgi-bin/paper?hy2251 The title complex, [Ir(C11H6F2N)2(C9H8NO3)], consists of one IrIII ion, two C,N-bidentate 3,5-difluoro-2-(2-pyridyl)phenyl (F2ppy) ligands and one N,O-bidentate 3-allyloxypicolinate (pic-3-Oall) ligand. The IrIII ion is hexacoordinated by two C atoms and two N atoms from the F2ppy ligands and one N atom and one carboxylate O atom from the pic-3-Oall ligand, displaying a distorted octahedral geometry. In the crystal structure, weak intermolecular C—H...F and C—H...O hydrogen bonds link the complex molecules into a three-dimensional supramolecular structure. urn:issn:1600-5368 Zhao, Y.-L. Meng, J. 2009-11-11 doi:10.1107/S1600536809046479 International Union of Crystallography The title complex, [Ir(C11H6F2N)2(C9H8NO3)], consists of one IrIII ion, two C,N-bidentate 3,5-difluoro-2-(2-pyridyl)phenyl (F2ppy) ligands and one N,O-bidentate 3-allyloxypicolinate (pic-3-Oall) ligand. The IrIII ion is hexacoordinated by two C atoms and two N atoms from the F2ppy ligands and one N atom and one carboxylate O atom from the pic-3-Oall ligand, displaying a distorted octahedral geometry. In the crystal structure, weak intermolecular C—H...F and C—H...O hydrogen bonds link the complex molecules into a three-dimensional supramolecular structure. en The title complex, [Ir(C11H6F2N)2(C9H8NO3)], consists of one IrIII ion, two C,N-bidentate 3,5-difluoro-2-(2-pyridyl)phenyl (F2ppy) ligands and one N,O-bidentate 3-allyloxypicolinate (pic-3-Oall) ligand. The IrIII ion is hexacoordinated by two C atoms and two N atoms from the F2ppy ligands and one N atom and one carboxylate O atom from the pic-3-Oall ligand, displaying a distorted octahedral geometry. In the crystal structure, weak intermolecular C—H...F and C—H...O hydrogen bonds link the complex molecules into a three-dimensional supramolecular structure. text/html (3-Allyloxypicolinato-κ2N,O2)bis[3,5-difluoro-2-(2-pyridyl)phenyl-κ2C1,N]iridium(III) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1546 m1547 http://scripts.iucr.org/cgi-bin/paper?hb5188 In the title molecular salt, [Co(H2O)6](C7H8NO3S)2, the Co2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). urn:issn:1600-5368 Zhang, W. Chen, Y.-T. 2009-11-11 doi:10.1107/S1600536809046583 International Union of Crystallography In the title molecular salt, [Co(H2O)6](C7H8NO3S)2, the Co2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). en In the title molecular salt, [Co(H2O)6](C7H8NO3S)2, the Co2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). text/html Hexaaquacobalt(II) bis(4-amino-3-methylbenzenesulfonate) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1548 m1548 http://scripts.iucr.org/cgi-bin/paper?hb5189 In the title molecular salt, [Mg(H2O)6](C7H8NO3S)2, the Mg2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). urn:issn:1600-5368 Zhang. Chen, Y.-T. 2009-11-11 doi:10.1107/S1600536809046595 International Union of Crystallography In the title molecular salt, [Mg(H2O)6](C7H8NO3S)2, the Mg2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). en In the title molecular salt, [Mg(H2O)6](C7H8NO3S)2, the Mg2+ cation lies on an inversion centre. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds, thereby generating sheets parallel to (001). text/html Hexaaquamagnesium bis(4-amino-3-methylbenzenesulfonate) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1549 m1549 http://scripts.iucr.org/cgi-bin/paper?pv2226 In the title compound, [Cd(C2N3)2(C3H7NO)2], the Cd2+ ion lies on an inversion center and adopts an octahedral coordination geometry, in which four N atoms from four different dicyanamide ligands lie in the equatorial plane and two dimethylformamide O atoms occupy the axial positions. The Cd atoms are connected by two dicyanamide ligands, resulting in a neutral chain propagating parallel to [010]. urn:issn:1600-5368 Zhang, J. 2009-11-11 doi:10.1107/S1600536809046364 International Union of Crystallography In the title compound, [Cd(C2N3)2(C3H7NO)2], the Cd2+ ion lies on an inversion center and adopts an octahedral coordination geometry, in which four N atoms from four different dicyanamide ligands lie in the equatorial plane and two dimethylformamide O atoms occupy the axial positions. The Cd atoms are connected by two dicyanamide ligands, resulting in a neutral chain propagating parallel to [010]. en In the title compound, [Cd(C2N3)2(C3H7NO)2], the Cd2+ ion lies on an inversion center and adopts an octahedral coordination geometry, in which four N atoms from four different dicyanamide ligands lie in the equatorial plane and two dimethylformamide O atoms occupy the axial positions. The Cd atoms are connected by two dicyanamide ligands, resulting in a neutral chain propagating parallel to [010]. text/html catena-Poly[[bis(dimethylformamide-κO)cadmium(II)]-di-μ2-dicyanamido-κ4N1:N5] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1550 m1550 http://scripts.iucr.org/cgi-bin/paper?zl2248 The asymmetric unit of the title compound, [Er2(C10H8O6)3(H2O)4]·6H2O, comprises one Er3+ ion, one and a half 2,2′-(p-phenylenedioxy)diacetate (hqda) ligands, two coordinated water molecules and three uncoordinated water molecules. The Er3+ ion is nine-coordinated by seven O atoms from hqda ligands and two O atoms from water molecules. In the title compound, there are two types of crystallographically independent ligands: one with an inversion center in the middle of the ligand is chelating on both ends of the ligand towards each one Er center; the other hqda ligands are bridging-chelating on one side, and bridging on the other end of the ligand. Two adjacent Er3+ ions are thus chelated and bridged by –COO groups from hqda ligands in three coordination modes (briding–chelating, bridging and chelating). These building blocks are linked by OOC—CH2O—C6H4—OCH2—COO spacers, forming two-dimensional neutral layers. Adjacent layers are linked by O—H...O hydrogen-bonding interactions, forming a three-dimensional supermolecular network. urn:issn:1600-5368 Wei, D.-Y. Zhang, Y.-G. Wang, M.-L. Zhu, Z.-K. 2009-11-11 doi:10.1107/S1600536809046613 International Union of Crystallography The asymmetric unit of the title compound, [Er2(C10H8O6)3(H2O)4]·6H2O, comprises one Er3+ ion, one and a half 2,2′-(p-phenylenedioxy)diacetate (hqda) ligands, two coordinated water molecules and three uncoordinated water molecules. The Er3+ ion is nine-coordinated by seven O atoms from hqda ligands and two O atoms from water molecules. In the title compound, there are two types of crystallographically independent ligands: one with an inversion center in the middle of the ligand is chelating on both ends of the ligand towards each one Er center; the other hqda ligands are bridging-chelating on one side, and bridging on the other end of the ligand. Two adjacent Er3+ ions are thus chelated and bridged by –COO groups from hqda ligands in three coordination modes (briding–chelating, bridging and chelating). These building blocks are linked by OOC—CH2O—C6H4—OCH2—COO spacers, forming two-dimensional neutral layers. Adjacent layers are linked by O—H...O hydrogen-bonding interactions, forming a three-dimensional supermolecular network. en The asymmetric unit of the title compound, [Er2(C10H8O6)3(H2O)4]·6H2O, comprises one Er3+ ion, one and a half 2,2′-(p-phenylenedioxy)diacetate (hqda) ligands, two coordinated water molecules and three uncoordinated water molecules. The Er3+ ion is nine-coordinated by seven O atoms from hqda ligands and two O atoms from water molecules. In the title compound, there are two types of crystallographically independent ligands: one with an inversion center in the middle of the ligand is chelating on both ends of the ligand towards each one Er center; the other hqda ligands are bridging-chelating on one side, and bridging on the other end of the ligand. Two adjacent Er3+ ions are thus chelated and bridged by –COO groups from hqda ligands in three coordination modes (briding–chelating, bridging and chelating). These building blocks are linked by OOC—CH2O—C6H4—OCH2—COO spacers, forming two-dimensional neutral layers. Adjacent layers are linked by O—H...O hydrogen-bonding interactions, forming a three-dimensional supermolecular network. text/html Poly[[tetraaquabis[μ4-2,2′-(p-phenylenedioxy)diacetato][μ2-2,2′-(p-phenylenedioxy)diacetato]dierbium(III)] hexahydrate] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1551 m1552 http://scripts.iucr.org/cgi-bin/paper?jh2091 The title compound, [Sm2(C14H8O4)3(H2O)2]n, is composed of one-dimensional chains and is isostructural with previously reported compounds [Wang et al. (2003). Eur. J. Inorg. Chem. pp. 1355–1360]. The asymmetric unit contains two Sm atoms, each of which lies on a crystallographic twofold axis. Both crystallographically independent Sm atoms are coordinated by eight O atoms in a distorted dodecahedral arrangement. The polymeric chains run along [001]. Adjacent chains are connected through π–π interactions [centroid–centroid distance = 3.450 (2) Å], forming a two-dimensional supramolecular network. urn:issn:1600-5368 Wei, D.-Y. Zhang, Y.-G. Wang, M.-L. Zhu, Z.-K. 2009-11-11 doi:10.1107/S1600536809046625 International Union of Crystallography The title compound, [Sm2(C14H8O4)3(H2O)2]n, is composed of one-dimensional chains and is isostructural with previously reported compounds [Wang et al. (2003). Eur. J. Inorg. Chem. pp. 1355–1360]. The asymmetric unit contains two Sm atoms, each of which lies on a crystallographic twofold axis. Both crystallographically independent Sm atoms are coordinated by eight O atoms in a distorted dodecahedral arrangement. The polymeric chains run along [001]. Adjacent chains are connected through π–π interactions [centroid–centroid distance = 3.450 (2) Å], forming a two-dimensional supramolecular network. en The title compound, [Sm2(C14H8O4)3(H2O)2]n, is composed of one-dimensional chains and is isostructural with previously reported compounds [Wang et al. (2003). Eur. J. Inorg. Chem. pp. 1355–1360]. The asymmetric unit contains two Sm atoms, each of which lies on a crystallographic twofold axis. Both crystallographically independent Sm atoms are coordinated by eight O atoms in a distorted dodecahedral arrangement. The polymeric chains run along [001]. Adjacent chains are connected through π–π interactions [centroid–centroid distance = 3.450 (2) Å], forming a two-dimensional supramolecular network. text/html catena-Poly[diaquatris(μ3-biphenyl-2,2-dicarboxylato)disamarium(III)] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1553 m1554 http://scripts.iucr.org/cgi-bin/paper?ci2945 The asymmetric unit of the title CdII coordination polymer, [Cd2(C8H6O8)(H2O)3]n, contains two crystallographically independent CdII cations, one-half each of two independent anionic butane-1,2,3,4-tetracarboxylate units (L) and three water molecules. Both anionic units lie on inversion centers. One of the CdII ions is six-coordinated by four carboxylate O atoms from four L anions and two water O atoms in a distorted octahedral coordination environment. The other CdII ion is eight-coordinated by seven carboxylate O atoms from four L anions and one water O atom. The anionic units bridge neighboring CdII centers, forming a three-dimensional framework. O—H...O hydrogen-bonding interactions between the water molecules and carboxylate O atoms further stabilize the structure. urn:issn:1600-5368 Ma, C.-H. Yan, Y.-S. 2009-11-11 doi:10.1107/S1600536809045255 International Union of Crystallography The asymmetric unit of the title CdII coordination polymer, [Cd2(C8H6O8)(H2O)3]n, contains two crystallographically independent CdII cations, one-half each of two independent anionic butane-1,2,3,4-tetracarboxylate units (L) and three water molecules. Both anionic units lie on inversion centers. One of the CdII ions is six-coordinated by four carboxylate O atoms from four L anions and two water O atoms in a distorted octahedral coordination environment. The other CdII ion is eight-coordinated by seven carboxylate O atoms from four L anions and one water O atom. The anionic units bridge neighboring CdII centers, forming a three-dimensional framework. O—H...O hydrogen-bonding interactions between the water molecules and carboxylate O atoms further stabilize the structure. en The asymmetric unit of the title CdII coordination polymer, [Cd2(C8H6O8)(H2O)3]n, contains two crystallographically independent CdII cations, one-half each of two independent anionic butane-1,2,3,4-tetracarboxylate units (L) and three water molecules. Both anionic units lie on inversion centers. One of the CdII ions is six-coordinated by four carboxylate O atoms from four L anions and two water O atoms in a distorted octahedral coordination environment. The other CdII ion is eight-coordinated by seven carboxylate O atoms from four L anions and one water O atom. The anionic units bridge neighboring CdII centers, forming a three-dimensional framework. O—H...O hydrogen-bonding interactions between the water molecules and carboxylate O atoms further stabilize the structure. text/html Poly[triaqua(μ-butane-1,2,3,4-tetracarboxylato)dicadmium(II)] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1555 m1555 http://scripts.iucr.org/cgi-bin/paper?xu2666 The 4-carboxyimidazole-5-carboxylate(2−) dianion in the title compound, [Ni(C5H2N2O4)(C16H36N4)]·H2O, N,O′-chelates to the NiII atom, which shows an octahedral coordination. The macrocycle folds itself around the metal atom and binds to it through four secondary nitrogen atoms; adjacent molecules are linked by N—H...O hydrogen bonds into a linear chain. The water molecule is disordered over two positions. urn:issn:1600-5368 Ou, G.-C. Zhou, Q. Ng, S.W. 2009-11-11 doi:10.1107/S1600536809046145 International Union of Crystallography The 4-carboxyimidazole-5-carboxylate(2−) dianion in the title compound, [Ni(C5H2N2O4)(C16H36N4)]·H2O, N,O′-chelates to the NiII atom, which shows an octahedral coordination. The macrocycle folds itself around the metal atom and binds to it through four secondary nitrogen atoms; adjacent molecules are linked by N—H...O hydrogen bonds into a linear chain. The water molecule is disordered over two positions. en The 4-carboxyimidazole-5-carboxylate(2−) dianion in the title compound, [Ni(C5H2N2O4)(C16H36N4)]·H2O, N,O′-chelates to the NiII atom, which shows an octahedral coordination. The macrocycle folds itself around the metal atom and binds to it through four secondary nitrogen atoms; adjacent molecules are linked by N—H...O hydrogen bonds into a linear chain. The water molecule is disordered over two positions. text/html [4-Carboxyimidazole-5-carboxylato(2–)-κ2N1,O5](5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) monohydrate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1556 m1556 http://scripts.iucr.org/cgi-bin/paper?hg2584 In the title compound, [Au(C5H10NOS)(C21H21P)], two independent molecules comprise the asymmetric unit, and these are connected by an aurophilic interaction [Au...Au = 3.1351 (3) Å]. Each AuI atom is linearly coordinated within a S,P-donor set with the distortion from ideal linear geometry [S—Au—P = 175.31 (5) and 176.45 (5)°] ascribed to an intramolecular Au...O contact in each case [2.974 (4) and 3.027 (4) Å]. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-11 doi:10.1107/S1600536809046893 International Union of Crystallography In the title compound, [Au(C5H10NOS)(C21H21P)], two independent molecules comprise the asymmetric unit, and these are connected by an aurophilic interaction [Au...Au = 3.1351 (3) Å]. Each AuI atom is linearly coordinated within a S,P-donor set with the distortion from ideal linear geometry [S—Au—P = 175.31 (5) and 176.45 (5)°] ascribed to an intramolecular Au...O contact in each case [2.974 (4) and 3.027 (4) Å]. en In the title compound, [Au(C5H10NOS)(C21H21P)], two independent molecules comprise the asymmetric unit, and these are connected by an aurophilic interaction [Au...Au = 3.1351 (3) Å]. Each AuI atom is linearly coordinated within a S,P-donor set with the distortion from ideal linear geometry [S—Au—P = 175.31 (5) and 176.45 (5)°] ascribed to an intramolecular Au...O contact in each case [2.974 (4) and 3.027 (4) Å]. text/html [(Z)-N-Isopropyl-O-methylthiocarbamato-κS](tri-p-tolylphosphine-κP)gold(I) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1557 m1557 http://scripts.iucr.org/cgi-bin/paper?hg2583 In the title compound, [Au(C5H10NOS)(C18H15P)], the AuI atom is linearly coordinated within an S,P-donor set with distortion from an ideal linear geometry [S—Au—P = 176.71 (6)°] due to an intramolecular Au...O contact [2.943 (4) Å]. In the crystal structure, centrosymmetrically related molecules associate via C—H...O interactions. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-11 doi:10.1107/S1600536809046856 International Union of Crystallography In the title compound, [Au(C5H10NOS)(C18H15P)], the AuI atom is linearly coordinated within an S,P-donor set with distortion from an ideal linear geometry [S—Au—P = 176.71 (6)°] due to an intramolecular Au...O contact [2.943 (4) Å]. In the crystal structure, centrosymmetrically related molecules associate via C—H...O interactions. en In the title compound, [Au(C5H10NOS)(C18H15P)], the AuI atom is linearly coordinated within an S,P-donor set with distortion from an ideal linear geometry [S—Au—P = 176.71 (6)°] due to an intramolecular Au...O contact [2.943 (4) Å]. In the crystal structure, centrosymmetrically related molecules associate via C—H...O interactions. text/html [(Z)-O-Methyl-N-propylthiocarbamato-κS](triphenylphosphine-κP)gold(I) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1558 m1558 http://scripts.iucr.org/cgi-bin/paper?sj2663 The asymmetric unit of the title compound [Zn8(C16H12N2O4)4(H2O)4]·6C3H7NO, consists of eight ZnII cations, four tetravalent anionic ligands, L4− (L4− = 3,3′-(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)dibenzene-1,2-bis(olate), four coordinated water molecules and six N,N-dimethylformamide solvate molecules. The coordination complex comprises an octanuclear ZnII unit with its ZnII centers coordinated in two discrete distorted square-pyramidal geometries. Four ZnII atoms each coordinate to two nitrogen atoms and two phenolate oxygen atoms from an individual L4− ligand and one coordinated water molecule. The other four ZnII atoms each bind to five phenolate oxygen atoms from three different L4− ligands. In the crystal structure, the ZnII complex unit, coordinated water molecules and dimethylformamide solvate molecules are linked via O—H...O and C—H...O hydrogen bonds. Molecules are connected by additional intermolecular O—H...O and C—H...O hydrogen bonds, forming an extensive three dimensional framework. urn:issn:1600-5368 Xu, Q.-J. Lin, L.-R. Sun, D. Huang, R.-B. Zheng, L.-S. 2009-11-11 doi:10.1107/S1600536809046923 International Union of Crystallography The asymmetric unit of the title compound [Zn8(C16H12N2O4)4(H2O)4]·6C3H7NO, consists of eight ZnII cations, four tetravalent anionic ligands, L4− (L4− = 3,3′-(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)dibenzene-1,2-bis(olate), four coordinated water molecules and six N,N-dimethylformamide solvate molecules. The coordination complex comprises an octanuclear ZnII unit with its ZnII centers coordinated in two discrete distorted square-pyramidal geometries. Four ZnII atoms each coordinate to two nitrogen atoms and two phenolate oxygen atoms from an individual L4− ligand and one coordinated water molecule. The other four ZnII atoms each bind to five phenolate oxygen atoms from three different L4− ligands. In the crystal structure, the ZnII complex unit, coordinated water molecules and dimethylformamide solvate molecules are linked via O—H...O and C—H...O hydrogen bonds. Molecules are connected by additional intermolecular O—H...O and C—H...O hydrogen bonds, forming an extensive three dimensional framework. en The asymmetric unit of the title compound [Zn8(C16H12N2O4)4(H2O)4]·6C3H7NO, consists of eight ZnII cations, four tetravalent anionic ligands, L4− (L4− = 3,3′-(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)dibenzene-1,2-bis(olate), four coordinated water molecules and six N,N-dimethylformamide solvate molecules. The coordination complex comprises an octanuclear ZnII unit with its ZnII centers coordinated in two discrete distorted square-pyramidal geometries. Four ZnII atoms each coordinate to two nitrogen atoms and two phenolate oxygen atoms from an individual L4− ligand and one coordinated water molecule. The other four ZnII atoms each bind to five phenolate oxygen atoms from three different L4− ligands. In the crystal structure, the ZnII complex unit, coordinated water molecules and dimethylformamide solvate molecules are linked via O—H...O and C—H...O hydrogen bonds. Molecules are connected by additional intermolecular O—H...O and C—H...O hydrogen bonds, forming an extensive three dimensional framework. text/html Tetraaquatetrakis{μ3-3,3′-[(E,E)-ethane-1,2-diylbis(nitrilomethylidyne)]benzene-1,2-diolato}octazinc(II) N,N-dimethylformamide hexasolvate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1559 m1560 http://scripts.iucr.org/cgi-bin/paper?cv2645 The asymmetric unit of the title compound, [Zn(C8H12N2O4)(H2O)2]n, contains a ZnII ion residing on an inversion center, half of a centrosymmetric piperazine-1,4-diacetate ligand (L) and a water molecule. The ZnII ion is trans-coordinated by two N,O-bidentate L ligands and by two water molecules in a distorted octahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link polymeric chains into a three-dimensional supramolecular structure. urn:issn:1600-5368 Bi, J.-H. 2009-11-11 doi:10.1107/S1600536809045462 International Union of Crystallography The asymmetric unit of the title compound, [Zn(C8H12N2O4)(H2O)2]n, contains a ZnII ion residing on an inversion center, half of a centrosymmetric piperazine-1,4-diacetate ligand (L) and a water molecule. The ZnII ion is trans-coordinated by two N,O-bidentate L ligands and by two water molecules in a distorted octahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link polymeric chains into a three-dimensional supramolecular structure. en The asymmetric unit of the title compound, [Zn(C8H12N2O4)(H2O)2]n, contains a ZnII ion residing on an inversion center, half of a centrosymmetric piperazine-1,4-diacetate ligand (L) and a water molecule. The ZnII ion is trans-coordinated by two N,O-bidentate L ligands and by two water molecules in a distorted octahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link polymeric chains into a three-dimensional supramolecular structure. text/html catena-Poly[[diaquazinc(II)]-μ-piperazine-1,4-diacetato-κ4N1,O1:N4,O4] text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1561 m1561 http://scripts.iucr.org/cgi-bin/paper?hb5214 In the title salt, (C5H13N2O2)2[SnBr6], the Sn atom (site symmetry \overline{1}) exists in a slightly distorted octahedral geometry. The cation is non-planar as the terminal CH2NH3+ residue lies below the plane defined by the remaining non-H atoms. In the crystal, cations associate via N—H...O hydrogen bonds involving the ammonium and carbonyl residues, forming a 14-membered {...HNC2NCO}2 synthon. The cations and anions are arranged in alternating layers arranged along the a-axis direction, the major association between them being N—H...Br contacts. urn:issn:1600-5368 Howie, R.A. Lima, G.M. de Tiekink, E.R.T. Wardell, J.L. Wardell, S.M.S.V. 2009-11-11 doi:10.1107/S160053680904687X International Union of Crystallography In the title salt, (C5H13N2O2)2[SnBr6], the Sn atom (site symmetry \overline{1}) exists in a slightly distorted octahedral geometry. The cation is non-planar as the terminal CH2NH3+ residue lies below the plane defined by the remaining non-H atoms. In the crystal, cations associate via N—H...O hydrogen bonds involving the ammonium and carbonyl residues, forming a 14-membered {...HNC2NCO}2 synthon. The cations and anions are arranged in alternating layers arranged along the a-axis direction, the major association between them being N—H...Br contacts. en In the title salt, (C5H13N2O2)2[SnBr6], the Sn atom (site symmetry \overline{1}) exists in a slightly distorted octahedral geometry. The cation is non-planar as the terminal CH2NH3+ residue lies below the plane defined by the remaining non-H atoms. In the crystal, cations associate via N—H...O hydrogen bonds involving the ammonium and carbonyl residues, forming a 14-membered {...HNC2NCO}2 synthon. The cations and anions are arranged in alternating layers arranged along the a-axis direction, the major association between them being N—H...Br contacts. text/html Bis[2-(ethoxycarbonylamino)ethanaminium] hexabromidostannate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1562 m1562 http://scripts.iucr.org/cgi-bin/paper?wm2276 In the structure of the title compound, [Cu2(C6H6N4)2(H2O)2]SO4, the asymmetric unit contains half each of two 2,2′-diimidazole ligands, one Cu+ cation, one water molecule and half of a sulfate anion (2 symmetry). The dinuclear complex is completed through a twofold rotation axis, leading to a twisted ten-membered ring molecule. The dihedral angle between the two symmetry-related 2,2′-diimidazole ligands is 23.6 (1)°. The copper centre is coordinated by two N atoms of two symmetry-related 2,2′-diimidazole ligands in an almost linear fashion. The water molecule exhibits a weak coordination to Cu+ with a more remote distance of 2.591 (2) Å. The distance between the two copper centres is 2.5956 (6) Å. O—H...O and N—H...O hydrogen bonds between the complex cation, the water molecule and the sulfate anion lead to the formation of a three-dimensional network. urn:issn:1600-5368 Zhang, X. Wei, P. Hu, B. Li, B. Shi, C. 2009-11-14 doi:10.1107/S1600536809046996 International Union of Crystallography In the structure of the title compound, [Cu2(C6H6N4)2(H2O)2]SO4, the asymmetric unit contains half each of two 2,2′-diimidazole ligands, one Cu+ cation, one water molecule and half of a sulfate anion (2 symmetry). The dinuclear complex is completed through a twofold rotation axis, leading to a twisted ten-membered ring molecule. The dihedral angle between the two symmetry-related 2,2′-diimidazole ligands is 23.6 (1)°. The copper centre is coordinated by two N atoms of two symmetry-related 2,2′-diimidazole ligands in an almost linear fashion. The water molecule exhibits a weak coordination to Cu+ with a more remote distance of 2.591 (2) Å. The distance between the two copper centres is 2.5956 (6) Å. O—H...O and N—H...O hydrogen bonds between the complex cation, the water molecule and the sulfate anion lead to the formation of a three-dimensional network. en In the structure of the title compound, [Cu2(C6H6N4)2(H2O)2]SO4, the asymmetric unit contains half each of two 2,2′-diimidazole ligands, one Cu+ cation, one water molecule and half of a sulfate anion (2 symmetry). The dinuclear complex is completed through a twofold rotation axis, leading to a twisted ten-membered ring molecule. The dihedral angle between the two symmetry-related 2,2′-diimidazole ligands is 23.6 (1)°. The copper centre is coordinated by two N atoms of two symmetry-related 2,2′-diimidazole ligands in an almost linear fashion. The water molecule exhibits a weak coordination to Cu+ with a more remote distance of 2.591 (2) Å. The distance between the two copper centres is 2.5956 (6) Å. O—H...O and N—H...O hydrogen bonds between the complex cation, the water molecule and the sulfate anion lead to the formation of a three-dimensional network. text/html Bis(μ-2,2′-biimidazole-κ2N3:N3′)bis[aquacopper(I)] sulfate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1563 m1563 http://scripts.iucr.org/cgi-bin/paper?cv2640 In the title compound, [PdBr2(C19H17P)2], the PdII ion resides on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4266 (2) Å] and two P-donor ligands [Pd—P = 2.3462 (5) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 93.528 (12)°]. Weak intermolecular C—H...Br hydrogen bonds link molecules into chains extended in [1\overline{1}0]. urn:issn:1600-5368 Kirsten, L. Steyl, G. Roodt, A. 2009-11-14 doi:10.1107/S1600536809045401 International Union of Crystallography In the title compound, [PdBr2(C19H17P)2], the PdII ion resides on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4266 (2) Å] and two P-donor ligands [Pd—P = 2.3462 (5) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 93.528 (12)°]. Weak intermolecular C—H...Br hydrogen bonds link molecules into chains extended in [1\overline{1}0]. en In the title compound, [PdBr2(C19H17P)2], the PdII ion resides on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4266 (2) Å] and two P-donor ligands [Pd—P = 2.3462 (5) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 93.528 (12)°]. Weak intermolecular C—H...Br hydrogen bonds link molecules into chains extended in [1\overline{1}0]. text/html trans-Dibromidobis[diphenyl(p-tolyl)phosphine]palladium(II) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1564 m1564 http://scripts.iucr.org/cgi-bin/paper?cv2637 In the title compound, [PdBr2(C18H12Cl3P)2], the PdII ion is situated on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4252 (2) Å] and two P-donor ligands [Pd—P = 2.3317 (6) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 86.589 (15)°]. urn:issn:1600-5368 Kirsten, L. Steyl, G. 2009-11-14 doi:10.1107/S1600536809045413 International Union of Crystallography In the title compound, [PdBr2(C18H12Cl3P)2], the PdII ion is situated on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4252 (2) Å] and two P-donor ligands [Pd—P = 2.3317 (6) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 86.589 (15)°]. en In the title compound, [PdBr2(C18H12Cl3P)2], the PdII ion is situated on a centre of symmetry and is coordinated by two Br anions [Pd—Br = 2.4252 (2) Å] and two P-donor ligands [Pd—P = 2.3317 (6) Å] in a slightly distorted square-planar geometry [P—Pd—Br = 86.589 (15)°]. text/html trans-Dibromidobis[tris(4-chlorophenyl)phosphine]palladium(II) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1565 m1565 http://scripts.iucr.org/cgi-bin/paper?hy2247 In the title complex, [Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2]n, two of the benzimidazole-5,6-dicarboxylate ligands are protonated at the imidazole groups. Each GdIII ion is coordinated by six O atoms and one N atom from five ligands and one water molecule, displaying a distorted bicapped trigonal-prismatic geometry. The GdIII ions are linked by the carboxylate groups and imidazole N atoms, forming a layer parallel to (001). These layers are further connected by O—H...O and N—H...O hydrogen bonds into a three-dimensional supramolecular network. urn:issn:1600-5368 Huang, J.-X. Wu, Y.-Y. Huang, C.-D. Lian, Q.-Y. Zeng, R.-H. 2009-11-14 doi:10.1107/S1600536809046819 International Union of Crystallography In the title complex, [Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2]n, two of the benzimidazole-5,6-dicarboxylate ligands are protonated at the imidazole groups. Each GdIII ion is coordinated by six O atoms and one N atom from five ligands and one water molecule, displaying a distorted bicapped trigonal-prismatic geometry. The GdIII ions are linked by the carboxylate groups and imidazole N atoms, forming a layer parallel to (001). These layers are further connected by O—H...O and N—H...O hydrogen bonds into a three-dimensional supramolecular network. en In the title complex, [Gd2(C9H4N2O4)2(C9H5N2O4)2(H2O)2]n, two of the benzimidazole-5,6-dicarboxylate ligands are protonated at the imidazole groups. Each GdIII ion is coordinated by six O atoms and one N atom from five ligands and one water molecule, displaying a distorted bicapped trigonal-prismatic geometry. The GdIII ions are linked by the carboxylate groups and imidazole N atoms, forming a layer parallel to (001). These layers are further connected by O—H...O and N—H...O hydrogen bonds into a three-dimensional supramolecular network. text/html Poly[diaquabis(μ3-1H-benzimidazole-5,6-dicarboxylato-κ4N3:O5,O5′:O6)bis(μ2-1H,3H-benzimidazolium-5,6-dicarboxylato-κ3O5,O5′:O6)digadolinium(III)] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1566 m1567 http://scripts.iucr.org/cgi-bin/paper?bg2303 The title mixed-metal complex, {(NH4)2[Cu(C7H3NO4)2(H2O)2][CdCu(C7H3NO4)2(H2O)6]·6H2O}n, contains one octahedrally coordinated CdII center and two octahedrally coordinated CuII centers, each lying on an inversion center. The two CuII atoms are each coordinated by two O atoms and two N atoms from two 2,4-pydc (2,4-H2pydc = pyridine-2,4-dicarboxylic acid) ligands in the equatorial plane and two water molecules at the axial sites, thus producing two crystallographically independent [Cu(2,4-pydc)2(H2O)2]2− metalloligands. One metalloligand exists as a discrete anion and the other connects the Cd(H2O)4 units, forming a neutral chain. O—H...O and N—H...O hydrogen bonds connects the polymeric chains, complex anions, ammonium cations and uncoordinated water molecules into a three-dimensional supramolecular network. urn:issn:1600-5368 Wang, G.-H. Li, Z.-G. Jia, H.-Q. Hu, N.-H. Xu, J.-W. 2009-11-14 doi:10.1107/S1600536809046911 International Union of Crystallography The title mixed-metal complex, {(NH4)2[Cu(C7H3NO4)2(H2O)2][CdCu(C7H3NO4)2(H2O)6]·6H2O}n, contains one octahedrally coordinated CdII center and two octahedrally coordinated CuII centers, each lying on an inversion center. The two CuII atoms are each coordinated by two O atoms and two N atoms from two 2,4-pydc (2,4-H2pydc = pyridine-2,4-dicarboxylic acid) ligands in the equatorial plane and two water molecules at the axial sites, thus producing two crystallographically independent [Cu(2,4-pydc)2(H2O)2]2− metalloligands. One metalloligand exists as a discrete anion and the other connects the Cd(H2O)4 units, forming a neutral chain. O—H...O and N—H...O hydrogen bonds connects the polymeric chains, complex anions, ammonium cations and uncoordinated water molecules into a three-dimensional supramolecular network. en The title mixed-metal complex, {(NH4)2[Cu(C7H3NO4)2(H2O)2][CdCu(C7H3NO4)2(H2O)6]·6H2O}n, contains one octahedrally coordinated CdII center and two octahedrally coordinated CuII centers, each lying on an inversion center. The two CuII atoms are each coordinated by two O atoms and two N atoms from two 2,4-pydc (2,4-H2pydc = pyridine-2,4-dicarboxylic acid) ligands in the equatorial plane and two water molecules at the axial sites, thus producing two crystallographically independent [Cu(2,4-pydc)2(H2O)2]2− metalloligands. One metalloligand exists as a discrete anion and the other connects the Cd(H2O)4 units, forming a neutral chain. O—H...O and N—H...O hydrogen bonds connects the polymeric chains, complex anions, ammonium cations and uncoordinated water molecules into a three-dimensional supramolecular network. text/html catena-Poly[diammonium [diaquabis(pyridine-2,4-dicarboxylato-κ2N,O2)cuprate(II)] [[diaquacopper(II)]-μ-pyridine-2,4-dicarboxylato-κ3N,O2:O2′-[tetraaquacadmium(II)]-μ-pyridine-2,4-dicarboxylato-κ3O2:N,O2′] hexahydrate] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1568 m1569 http://scripts.iucr.org/cgi-bin/paper?hb5218 In the title compound, [Au(C7H14NOS)(C18H33P)], the AuI atom is coordinated within an S,P-donor set that defines a slightly distorted linear geometry [S—Au—P = 174.94 (2)°], with the distortion due to a short intramolecular Au...O contact [2.908 (2) Å]. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-14 doi:10.1107/S1600536809047084 International Union of Crystallography In the title compound, [Au(C7H14NOS)(C18H33P)], the AuI atom is coordinated within an S,P-donor set that defines a slightly distorted linear geometry [S—Au—P = 174.94 (2)°], with the distortion due to a short intramolecular Au...O contact [2.908 (2) Å]. en In the title compound, [Au(C7H14NOS)(C18H33P)], the AuI atom is coordinated within an S,P-donor set that defines a slightly distorted linear geometry [S—Au—P = 174.94 (2)°], with the distortion due to a short intramolecular Au...O contact [2.908 (2) Å]. text/html [(Z)-N,O-Disopropylthiocarbamato-κS](tricyclohexylphosphine-κP)gold(I) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1570 m1570 http://scripts.iucr.org/cgi-bin/paper?hg2586 The title compound, [Au(C6H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom with a deviation from linearity [S—Au—P = 176.66 (5)°] due to an intramolecular Au...O contact [2.991 (5) Å]. Supramolecular dimers are formed in the crystal structure mediated by C—H...N interactions. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-14 doi:10.1107/S1600536809047254 International Union of Crystallography The title compound, [Au(C6H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom with a deviation from linearity [S—Au—P = 176.66 (5)°] due to an intramolecular Au...O contact [2.991 (5) Å]. Supramolecular dimers are formed in the crystal structure mediated by C—H...N interactions. en The title compound, [Au(C6H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom with a deviation from linearity [S—Au—P = 176.66 (5)°] due to an intramolecular Au...O contact [2.991 (5) Å]. Supramolecular dimers are formed in the crystal structure mediated by C—H...N interactions. text/html [(Z)-O-Ethyl-N-propylthiocarbamato-κS](triphenylphosphine-κP)gold(I) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1571 m1571 http://scripts.iucr.org/cgi-bin/paper?ci2947 The title complex, [Eu2(C11H7O3)6(C12H8N2)2]·2H2O, has a centrosymmetric binuclear cage structure in which the two EuIII ions are both nine-coordinated and bridged by 6-hydroxy-1-naphthoate (L) ligands, with an Eu... Eu separation of 4.1594 (4) Å. The remaining coordination sites are occupied by two N atoms from one 1,10-phenanthroline (phen) and two O atoms from an L ligand. The six 6-hydroxy-1-naphthoate groups coordinate each EuIII atom in three different ways, namely μ2-η1:η1-bridging, μ1-η1:η1-chelating, and μ2-η1:η2-chelating/bridging modes. Adjacent discrete dinuclear units are linked into a two-dimensional sheet parallel to (011) by intermolecular O—H...O hydrogen-bonding interactions. The sheets are cross-linked by water molecules, forming a three-dimensional network. In addition, π–π stacking interactions, with a centroid–centroid separation of 3.547 (2) Å are observed. urn:issn:1600-5368 Liu, C.-S. Hu, M. Zhang, Q. 2009-11-14 doi:10.1107/S1600536809046091 International Union of Crystallography The title complex, [Eu2(C11H7O3)6(C12H8N2)2]·2H2O, has a centrosymmetric binuclear cage structure in which the two EuIII ions are both nine-coordinated and bridged by 6-hydroxy-1-naphthoate (L) ligands, with an Eu... Eu separation of 4.1594 (4) Å. The remaining coordination sites are occupied by two N atoms from one 1,10-phenanthroline (phen) and two O atoms from an L ligand. The six 6-hydroxy-1-naphthoate groups coordinate each EuIII atom in three different ways, namely μ2-η1:η1-bridging, μ1-η1:η1-chelating, and μ2-η1:η2-chelating/bridging modes. Adjacent discrete dinuclear units are linked into a two-dimensional sheet parallel to (011) by intermolecular O—H...O hydrogen-bonding interactions. The sheets are cross-linked by water molecules, forming a three-dimensional network. In addition, π–π stacking interactions, with a centroid–centroid separation of 3.547 (2) Å are observed. en The title complex, [Eu2(C11H7O3)6(C12H8N2)2]·2H2O, has a centrosymmetric binuclear cage structure in which the two EuIII ions are both nine-coordinated and bridged by 6-hydroxy-1-naphthoate (L) ligands, with an Eu... Eu separation of 4.1594 (4) Å. The remaining coordination sites are occupied by two N atoms from one 1,10-phenanthroline (phen) and two O atoms from an L ligand. The six 6-hydroxy-1-naphthoate groups coordinate each EuIII atom in three different ways, namely μ2-η1:η1-bridging, μ1-η1:η1-chelating, and μ2-η1:η2-chelating/bridging modes. Adjacent discrete dinuclear units are linked into a two-dimensional sheet parallel to (011) by intermolecular O—H...O hydrogen-bonding interactions. The sheets are cross-linked by water molecules, forming a three-dimensional network. In addition, π–π stacking interactions, with a centroid–centroid separation of 3.547 (2) Å are observed. text/html Tetrakis(μ-6-hydroxy-1-naphthoato)bis[(6-hydroxy-1-naphthoato)(1,10-phenanthroline)europium(III)] dihydrate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1572 m1573 http://scripts.iucr.org/cgi-bin/paper?im2155 In the molecular structure of the title compound, [Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2, the two CrII centers are bridged by three Cl atoms, forming a dinuclear complex. Each CrII center is coordinated by one chelating bis(2,6-diisopropylphenyl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetrahydrofuran molecule coordinates to the second CrII center. The coordination geometry at each CrII center can be best described as distorted octahedral. urn:issn:1600-5368 Peitz, S. Peulecke, N. Müller, B.H. Spannenberg, A. Rosenthal, U. 2009-11-14 doi:10.1107/S1600536809047266 International Union of Crystallography In the molecular structure of the title compound, [Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2, the two CrII centers are bridged by three Cl atoms, forming a dinuclear complex. Each CrII center is coordinated by one chelating bis(2,6-diisopropylphenyl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetrahydrofuran molecule coordinates to the second CrII center. The coordination geometry at each CrII center can be best described as distorted octahedral. en In the molecular structure of the title compound, [Cr2Cl4(C26H36N2)2(C4H8O)]·4.5CH2Cl2, the two CrII centers are bridged by three Cl atoms, forming a dinuclear complex. Each CrII center is coordinated by one chelating bis(2,6-diisopropylphenyl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetrahydrofuran molecule coordinates to the second CrII center. The coordination geometry at each CrII center can be best described as distorted octahedral. text/html Bis[N,N′-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-1κ2N,N′;2κ2N,N′-tri-μ-trichlorido-1:2κ6Cl:Cl-chlorido-1κCl-tetrahydrofuran-2κO-dichromium(II) dichloromethane 4.5-solvate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1574 m1574 http://scripts.iucr.org/cgi-bin/paper?fi2092 In the title compound, [ReBr(C27H27NP2)(CO)3], the ReI atom is octahedrally surrounded by three carbonyl ligands in a facial arrangement, a bromide ligand and the P,P′-bidentate ligand Bis(diphenylphosphino)propylamine. The compound exhibits substitutional disorder of the bromide ligand and the axial carbonyl ligand, with almost 50% occupancy for both Br amd CO [0.538 (4) and 0.462 (4), respectively]. In addition, the propyl chain on the N atom of the bidentate ligand exhibits a 0.648 (9):0.352 (9) disorder. C—H...O and C—H...Br hydrogen bonding consolidates the crystal packing. urn:issn:1600-5368 Schutte, M. Visser, H.G. Brink, A. 2009-11-14 doi:10.1107/S1600536809047242 International Union of Crystallography In the title compound, [ReBr(C27H27NP2)(CO)3], the ReI atom is octahedrally surrounded by three carbonyl ligands in a facial arrangement, a bromide ligand and the P,P′-bidentate ligand Bis(diphenylphosphino)propylamine. The compound exhibits substitutional disorder of the bromide ligand and the axial carbonyl ligand, with almost 50% occupancy for both Br amd CO [0.538 (4) and 0.462 (4), respectively]. In addition, the propyl chain on the N atom of the bidentate ligand exhibits a 0.648 (9):0.352 (9) disorder. C—H...O and C—H...Br hydrogen bonding consolidates the crystal packing. en In the title compound, [ReBr(C27H27NP2)(CO)3], the ReI atom is octahedrally surrounded by three carbonyl ligands in a facial arrangement, a bromide ligand and the P,P′-bidentate ligand Bis(diphenylphosphino)propylamine. The compound exhibits substitutional disorder of the bromide ligand and the axial carbonyl ligand, with almost 50% occupancy for both Br amd CO [0.538 (4) and 0.462 (4), respectively]. In addition, the propyl chain on the N atom of the bidentate ligand exhibits a 0.648 (9):0.352 (9) disorder. C—H...O and C—H...Br hydrogen bonding consolidates the crystal packing. text/html [N,N-Bis(diphenylphosphino)propylamine-κ2P,P]bromidotricarbonylrhenium(I) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1575 m1576 http://scripts.iucr.org/cgi-bin/paper?lh2938 The title complex, [Cu(C18H16Br2N2O4)(H2O)], lies on a crystallographic mirror plane with the CuII ion coordinated by two N atoms and two O atoms of a tetradentate Schiff base ligand and one O atom from a water ligand in a slightly distorted square-pyramidal environment. The mirror plane, which coincides with the Cu—Owater bond, imposes disorder of the atoms of the ethylene group. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into extended chains along [100]. urn:issn:1600-5368 Xie, H. 2009-11-14 doi:10.1107/S1600536809046212 International Union of Crystallography The title complex, [Cu(C18H16Br2N2O4)(H2O)], lies on a crystallographic mirror plane with the CuII ion coordinated by two N atoms and two O atoms of a tetradentate Schiff base ligand and one O atom from a water ligand in a slightly distorted square-pyramidal environment. The mirror plane, which coincides with the Cu—Owater bond, imposes disorder of the atoms of the ethylene group. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into extended chains along [100]. en The title complex, [Cu(C18H16Br2N2O4)(H2O)], lies on a crystallographic mirror plane with the CuII ion coordinated by two N atoms and two O atoms of a tetradentate Schiff base ligand and one O atom from a water ligand in a slightly distorted square-pyramidal environment. The mirror plane, which coincides with the Cu—Owater bond, imposes disorder of the atoms of the ethylene group. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into extended chains along [100]. text/html Aqua{4,4′-dibromo-6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1577 m1577 http://scripts.iucr.org/cgi-bin/paper?wm2279 The title compound, [Rh(C10H7N2O2)(C18H15P)(CO)]·(CH3)2CO, is the second structural report of a metal complex formed with the O,O′-C10H7N2O2 (neocupferrate) ligand. In the crystal structure, the metal centre is surrounded by one carbonyl ligand, one triphenylphosphine ligand and the bidentate neocupferrate ligand, forming a distorted square-planar RhCO2P coordination set which is best illustrated by the small O—Rh—O bite angle of 77.74 (10)°. There are no classical hydrogen-bond interactions observed for this complex. urn:issn:1600-5368 Venter, J.A. Purcell, W. Visser, H.G. Muller, T.J. 2009-11-14 doi:10.1107/S1600536809047321 International Union of Crystallography The title compound, [Rh(C10H7N2O2)(C18H15P)(CO)]·(CH3)2CO, is the second structural report of a metal complex formed with the O,O′-C10H7N2O2 (neocupferrate) ligand. In the crystal structure, the metal centre is surrounded by one carbonyl ligand, one triphenylphosphine ligand and the bidentate neocupferrate ligand, forming a distorted square-planar RhCO2P coordination set which is best illustrated by the small O—Rh—O bite angle of 77.74 (10)°. There are no classical hydrogen-bond interactions observed for this complex. en The title compound, [Rh(C10H7N2O2)(C18H15P)(CO)]·(CH3)2CO, is the second structural report of a metal complex formed with the O,O′-C10H7N2O2 (neocupferrate) ligand. In the crystal structure, the metal centre is surrounded by one carbonyl ligand, one triphenylphosphine ligand and the bidentate neocupferrate ligand, forming a distorted square-planar RhCO2P coordination set which is best illustrated by the small O—Rh—O bite angle of 77.74 (10)°. There are no classical hydrogen-bond interactions observed for this complex. text/html Carbonyl(N-nitroso-N-oxido-1-naphtylamine-κ2O,O′)(triphenylphosphine-κP)rhodium(I) acetone solvate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1578 m1578 http://scripts.iucr.org/cgi-bin/paper?si2220 The title compound, [Sn4(C8H17)8O2(C6H5N2O2)4], is a tetranuclear SnIV complex, built up by inversion symmetry around the central Sn2O2 ring. The SnIV coordination geometries are distorted SnO3C2 trigonal-bipyramidal and distorted SnO4C2 octahedral. The three-coordinate μ3-oxido bridging O atom in the Sn2O2 ring is attached to three Sn atoms. All non-H atoms, with the exception of the Sn-bonded octyl groups, lie approximately on a non-crystallographic mirror plane. urn:issn:1600-5368 Gao, Z. Li, F. 2009-11-14 doi:10.1107/S1600536809047345 International Union of Crystallography The title compound, [Sn4(C8H17)8O2(C6H5N2O2)4], is a tetranuclear SnIV complex, built up by inversion symmetry around the central Sn2O2 ring. The SnIV coordination geometries are distorted SnO3C2 trigonal-bipyramidal and distorted SnO4C2 octahedral. The three-coordinate μ3-oxido bridging O atom in the Sn2O2 ring is attached to three Sn atoms. All non-H atoms, with the exception of the Sn-bonded octyl groups, lie approximately on a non-crystallographic mirror plane. en The title compound, [Sn4(C8H17)8O2(C6H5N2O2)4], is a tetranuclear SnIV complex, built up by inversion symmetry around the central Sn2O2 ring. The SnIV coordination geometries are distorted SnO3C2 trigonal-bipyramidal and distorted SnO4C2 octahedral. The three-coordinate μ3-oxido bridging O atom in the Sn2O2 ring is attached to three Sn atoms. All non-H atoms, with the exception of the Sn-bonded octyl groups, lie approximately on a non-crystallographic mirror plane. text/html Tetrakis(μ2-5-methylpyrazine-2-carboxylato)-1:2κ3N1,O:O;2:3κ3O:N1,O;1:2κ2O:O′;3:4κ2O:O′-octaoctyl-1κ2C,2κ2C,3κ2C,4κ2C-di-μ3-oxido-1:2:3κ3O;1:3:4κ3O-tetratin(IV) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1579 m1579 http://scripts.iucr.org/cgi-bin/paper?si2219 The title complex, [Cd(C14H6O8S2)(C10H8N2)2]n, exhibits a chain-like polymeric structure with 9,10-dioxoanthracene-1,5-disulfonate anions bridging CdII atoms in a bis-monodentate mode. The CdII atom shows a distorted octahedral environment, with four N atoms from two chelating 2,2′-bipyridine ligands forming the equatorial plane and two sulfonate O atoms from two 9,10-dioxoanthracene-1,5-disulfonate anions occupying the apical positions. Weak C—H...O hydrogen-bonding contacts and π–π interactions [centroid–centroid distances = 3.6920 (12) and 3.7095 (12) Å] connect the complex molecules into a three-dimensional supramolecular framework. urn:issn:1600-5368 Jia, J. Zhang, Y. Zhao, Y. 2009-11-14 doi:10.1107/S1600536809046881 International Union of Crystallography The title complex, [Cd(C14H6O8S2)(C10H8N2)2]n, exhibits a chain-like polymeric structure with 9,10-dioxoanthracene-1,5-disulfonate anions bridging CdII atoms in a bis-monodentate mode. The CdII atom shows a distorted octahedral environment, with four N atoms from two chelating 2,2′-bipyridine ligands forming the equatorial plane and two sulfonate O atoms from two 9,10-dioxoanthracene-1,5-disulfonate anions occupying the apical positions. Weak C—H...O hydrogen-bonding contacts and π–π interactions [centroid–centroid distances = 3.6920 (12) and 3.7095 (12) Å] connect the complex molecules into a three-dimensional supramolecular framework. en The title complex, [Cd(C14H6O8S2)(C10H8N2)2]n, exhibits a chain-like polymeric structure with 9,10-dioxoanthracene-1,5-disulfonate anions bridging CdII atoms in a bis-monodentate mode. The CdII atom shows a distorted octahedral environment, with four N atoms from two chelating 2,2′-bipyridine ligands forming the equatorial plane and two sulfonate O atoms from two 9,10-dioxoanthracene-1,5-disulfonate anions occupying the apical positions. Weak C—H...O hydrogen-bonding contacts and π–π interactions [centroid–centroid distances = 3.6920 (12) and 3.7095 (12) Å] connect the complex molecules into a three-dimensional supramolecular framework. text/html catena-Poly[[bis(2,2′-bipyridine-κ2N,N′)cadmium(II)]-μ-9,10-dioxoanthracene-1,5-disulfonato-κ2O1:O5] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1580 m1581 http://scripts.iucr.org/cgi-bin/paper?xu2669 The title molecule, [Zn2(C9H10NO2)4(C10H14N2O)2], is a centrosymmetric binuclear complex, with Zn atoms [Zn...Zn′ = 2.8927 (4) Å] bridged by four carboxylate groups from the dimethylaminobenzoate (DMAB) ligands. The four carboxyl O atoms around the Zn atom form a distorted square-planar arrangement; the distorted square-pyramidal coordination geometry is completed by the pyridine N atom of the N,N-diethylnicotinamide (DENA) ligand. The Zn atom is displaced by 0.3326 (2) Å from the plane of the four O atoms, with an average Zn—O distance of 2.0416 (12) Å. The dihedral angles between the carboxylate groups and the adjacent benzene rings are 5.31 (8) and 11.00 (9)°, while the pyridine ring is oriented at dihedral angles of 66.26 (6) and 37.88 (7)° with respect to the benzene rings. Weak intramolecular C—H...O and intermolecular C—H...π interactions are present. urn:issn:1600-5368 Hökelek, T. Dal, H. Tercan, B. Aybirdi, Ö. Necefoğlu, H. 2009-11-14 doi:10.1107/S1600536809047473 International Union of Crystallography The title molecule, [Zn2(C9H10NO2)4(C10H14N2O)2], is a centrosymmetric binuclear complex, with Zn atoms [Zn...Zn′ = 2.8927 (4) Å] bridged by four carboxylate groups from the dimethylaminobenzoate (DMAB) ligands. The four carboxyl O atoms around the Zn atom form a distorted square-planar arrangement; the distorted square-pyramidal coordination geometry is completed by the pyridine N atom of the N,N-diethylnicotinamide (DENA) ligand. The Zn atom is displaced by 0.3326 (2) Å from the plane of the four O atoms, with an average Zn—O distance of 2.0416 (12) Å. The dihedral angles between the carboxylate groups and the adjacent benzene rings are 5.31 (8) and 11.00 (9)°, while the pyridine ring is oriented at dihedral angles of 66.26 (6) and 37.88 (7)° with respect to the benzene rings. Weak intramolecular C—H...O and intermolecular C—H...π interactions are present. en The title molecule, [Zn2(C9H10NO2)4(C10H14N2O)2], is a centrosymmetric binuclear complex, with Zn atoms [Zn...Zn′ = 2.8927 (4) Å] bridged by four carboxylate groups from the dimethylaminobenzoate (DMAB) ligands. The four carboxyl O atoms around the Zn atom form a distorted square-planar arrangement; the distorted square-pyramidal coordination geometry is completed by the pyridine N atom of the N,N-diethylnicotinamide (DENA) ligand. The Zn atom is displaced by 0.3326 (2) Å from the plane of the four O atoms, with an average Zn—O distance of 2.0416 (12) Å. The dihedral angles between the carboxylate groups and the adjacent benzene rings are 5.31 (8) and 11.00 (9)°, while the pyridine ring is oriented at dihedral angles of 66.26 (6) and 37.88 (7)° with respect to the benzene rings. Weak intramolecular C—H...O and intermolecular C—H...π interactions are present. text/html Tetrakis[μ-4-(dimethylamino)benzoato-κ2O:O′]bis[(N,N-diethylnicotinamide-κN1)zinc(II)] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1582 m1583 http://scripts.iucr.org/cgi-bin/paper?pk2197 The asymmetric unit of the title compound, [Ni(C10H9N4O2S)2(C5H5N)2]·0.5H2O, contains the distorted octahedral trans-[Ni(sdz)2(py)2] (sdz is the sulfadiazine anion and py is pyridine) complex molecule and half of a water molecule. A three-dimensional network is generated by N—H...O and O—H...O hydrogen bonds and C—H...O interactions between the complex and the water molecules. urn:issn:1600-5368 Wang, Y.-F. Li, F.-X. Peng, Y. Chen, Z.-F. Liang, H. 2009-11-14 doi:10.1107/S1600536809043621 International Union of Crystallography The asymmetric unit of the title compound, [Ni(C10H9N4O2S)2(C5H5N)2]·0.5H2O, contains the distorted octahedral trans-[Ni(sdz)2(py)2] (sdz is the sulfadiazine anion and py is pyridine) complex molecule and half of a water molecule. A three-dimensional network is generated by N—H...O and O—H...O hydrogen bonds and C—H...O interactions between the complex and the water molecules. en The asymmetric unit of the title compound, [Ni(C10H9N4O2S)2(C5H5N)2]·0.5H2O, contains the distorted octahedral trans-[Ni(sdz)2(py)2] (sdz is the sulfadiazine anion and py is pyridine) complex molecule and half of a water molecule. A three-dimensional network is generated by N—H...O and O—H...O hydrogen bonds and C—H...O interactions between the complex and the water molecules. text/html trans-Bis[4-amino-N-(pyrimidin-2-yl)benzenesulfonamidato]dipyridinenickel(II) hemihydrate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1584 m1584 http://scripts.iucr.org/cgi-bin/paper?rz2383 In the title mononuclear Schiff base complex, [Dy(NO3)3(C18H20N2O4)], the DyIII ion is ten-coordinated in a distorted hexadecahedral geometry by six O atoms of three nitrate anions and four O atoms of the Schiff base ligand. An intramolecular N—H...O hydrogen bond occurs. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds. urn:issn:1600-5368 Gao, T. Li, G.-M. Gao, P. Yan, P.-F. Hou, G.-F. 2009-11-14 doi:10.1107/S1600536809047436 International Union of Crystallography In the title mononuclear Schiff base complex, [Dy(NO3)3(C18H20N2O4)], the DyIII ion is ten-coordinated in a distorted hexadecahedral geometry by six O atoms of three nitrate anions and four O atoms of the Schiff base ligand. An intramolecular N—H...O hydrogen bond occurs. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds. en In the title mononuclear Schiff base complex, [Dy(NO3)3(C18H20N2O4)], the DyIII ion is ten-coordinated in a distorted hexadecahedral geometry by six O atoms of three nitrate anions and four O atoms of the Schiff base ligand. An intramolecular N—H...O hydrogen bond occurs. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds. text/html [N,N′-Bis(3-methoxy-2-oxidobenzylidene)ethylenediammonium-κ4O,O′,O′′,O′′′]tris(nitrato-κ2O,O′)dysprosium(III) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1585 m1585 http://scripts.iucr.org/cgi-bin/paper?wm2266 The title polyoxometalate-based organic-inorganic hybrid compound, (C5H10NO2)5[BW12O40]·3H2O, consists of one α-Keggin-type [BW12O40]5− polyoxoanion, five crystallographically independent l-prolinium cations and three uncoordinated water molecules. The polyoxoanion shows characteristic features with respect to bond lengths and angles. Several N—H...O and O—H...O hydrogen bonds between the organic cations, inorganic anions and crystal water molecules lead to a three-dimensional supramolecular structure. urn:issn:1600-5368 Raissi Shabari, A. Pourayoubi, M. Ghamari, D. 2009-11-14 doi:10.1107/S1600536809047357 International Union of Crystallography The title polyoxometalate-based organic-inorganic hybrid compound, (C5H10NO2)5[BW12O40]·3H2O, consists of one α-Keggin-type [BW12O40]5− polyoxoanion, five crystallographically independent l-prolinium cations and three uncoordinated water molecules. The polyoxoanion shows characteristic features with respect to bond lengths and angles. Several N—H...O and O—H...O hydrogen bonds between the organic cations, inorganic anions and crystal water molecules lead to a three-dimensional supramolecular structure. en The title polyoxometalate-based organic-inorganic hybrid compound, (C5H10NO2)5[BW12O40]·3H2O, consists of one α-Keggin-type [BW12O40]5− polyoxoanion, five crystallographically independent l-prolinium cations and three uncoordinated water molecules. The polyoxoanion shows characteristic features with respect to bond lengths and angles. Several N—H...O and O—H...O hydrogen bonds between the organic cations, inorganic anions and crystal water molecules lead to a three-dimensional supramolecular structure. text/html Pentakis(l-prolinium) dodecatungstoborate trihydrate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1586 m1586 http://scripts.iucr.org/cgi-bin/paper?lh2951 The title compound, [Au(C10H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom. The thiocarbamate ligand is orientated to place the aryl ring in close proximity to Au [the closest Au...C distance is 3.238 (4) Å], which results in a small deviation from the ideal linear P—Au—S geometry. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-14 doi:10.1107/S1600536809047618 International Union of Crystallography The title compound, [Au(C10H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom. The thiocarbamate ligand is orientated to place the aryl ring in close proximity to Au [the closest Au...C distance is 3.238 (4) Å], which results in a small deviation from the ideal linear P—Au—S geometry. en The title compound, [Au(C10H12NOS)(C18H15P)], features a linear S,P-donor set about the central Au atom. The thiocarbamate ligand is orientated to place the aryl ring in close proximity to Au [the closest Au...C distance is 3.238 (4) Å], which results in a small deviation from the ideal linear P—Au—S geometry. text/html [(Z)-O-Ethyl-N-(p-tolyl)thiocarbamato-κS](triphenylphosphine)-κP]gold(I) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1587 m1587 http://scripts.iucr.org/cgi-bin/paper?is2486 The asymmetric unit of the title complex, [PdI2(C10H8N2)], contains one half of the formula unit. The Pd2+ ion is located on a twofold rotation axis and is four-coordinated in a slightly distorted square-planar environment by two N atoms of the chelating 2,2′-bipyridine ligand and two iodide ions. The compound displays intermolecular π–π interactions between the pyridine rings of the ligand, the shortest centroid–centroid distance being 4.220 (4) Å. urn:issn:1600-5368 Ha, K. 2009-11-14 doi:10.1107/S1600536809047771 International Union of Crystallography The asymmetric unit of the title complex, [PdI2(C10H8N2)], contains one half of the formula unit. The Pd2+ ion is located on a twofold rotation axis and is four-coordinated in a slightly distorted square-planar environment by two N atoms of the chelating 2,2′-bipyridine ligand and two iodide ions. The compound displays intermolecular π–π interactions between the pyridine rings of the ligand, the shortest centroid–centroid distance being 4.220 (4) Å. en The asymmetric unit of the title complex, [PdI2(C10H8N2)], contains one half of the formula unit. The Pd2+ ion is located on a twofold rotation axis and is four-coordinated in a slightly distorted square-planar environment by two N atoms of the chelating 2,2′-bipyridine ligand and two iodide ions. The compound displays intermolecular π–π interactions between the pyridine rings of the ligand, the shortest centroid–centroid distance being 4.220 (4) Å. text/html (2,2′-Bipyridine-κ2N,N′)diiodidopalladium(II) text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1588 m1588 http://scripts.iucr.org/cgi-bin/paper?nk2011 In the title compound, [Zn(C14H8O5)(C15H11N3)]n, both the ZnII ion and the oxydibenzoate ligand are located on a twofold rotation axis. The ZnII centre is coordinated by three N atoms from a chelating 2,2′:6′,2′′-terpyridine ligand and two O atoms from two 2,2′-oxydibenzoate ligands, forming a distorted trigonal-bipyramidal coordination environment. Further coordination via the 2,2′-oxydibenzoate anions forms a one-dimensional coordination polymer extending parallel to [010]. Aromatic π–π stacking interactions are observed between adjacent terpyridine ligands with a centroid–centroid distance of 3.568 (2) Å. urn:issn:1600-5368 Gong, H.-Y. Bai, Y. Liu, W. 2009-11-14 doi:10.1107/S1600536809047679 International Union of Crystallography In the title compound, [Zn(C14H8O5)(C15H11N3)]n, both the ZnII ion and the oxydibenzoate ligand are located on a twofold rotation axis. The ZnII centre is coordinated by three N atoms from a chelating 2,2′:6′,2′′-terpyridine ligand and two O atoms from two 2,2′-oxydibenzoate ligands, forming a distorted trigonal-bipyramidal coordination environment. Further coordination via the 2,2′-oxydibenzoate anions forms a one-dimensional coordination polymer extending parallel to [010]. Aromatic π–π stacking interactions are observed between adjacent terpyridine ligands with a centroid–centroid distance of 3.568 (2) Å. en In the title compound, [Zn(C14H8O5)(C15H11N3)]n, both the ZnII ion and the oxydibenzoate ligand are located on a twofold rotation axis. The ZnII centre is coordinated by three N atoms from a chelating 2,2′:6′,2′′-terpyridine ligand and two O atoms from two 2,2′-oxydibenzoate ligands, forming a distorted trigonal-bipyramidal coordination environment. Further coordination via the 2,2′-oxydibenzoate anions forms a one-dimensional coordination polymer extending parallel to [010]. Aromatic π–π stacking interactions are observed between adjacent terpyridine ligands with a centroid–centroid distance of 3.568 (2) Å. text/html catena-Poly[[(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)zinc(II)]-μ-2,2′-oxydibenzoato-κ2O:O′] text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1589 m1589 http://scripts.iucr.org/cgi-bin/paper?bg2306 In the title compound, [Ni(C12H8N5)2(H2O)4]·2H2O, the NiII atom is coordinated by the two N atoms [Ni—N = 2.094 (3) Å] and four O atoms [Ni—O = 2.063 (3)–2.083 (2) Å] in a distorted octahedral geometry. The molecule is centrosymmetric and the NiII atom is located on an inversion center. Intermolecular O—H...N and O—H...O hydrogen bonds link the complex into a three-dimensional supramolecular framework. urn:issn:1600-5368 Zhang, Y.-L. Liu, T.-L. Sun, S.-J. 2009-11-14 doi:10.1107/S1600536809047102 International Union of Crystallography In the title compound, [Ni(C12H8N5)2(H2O)4]·2H2O, the NiII atom is coordinated by the two N atoms [Ni—N = 2.094 (3) Å] and four O atoms [Ni—O = 2.063 (3)–2.083 (2) Å] in a distorted octahedral geometry. The molecule is centrosymmetric and the NiII atom is located on an inversion center. Intermolecular O—H...N and O—H...O hydrogen bonds link the complex into a three-dimensional supramolecular framework. en In the title compound, [Ni(C12H8N5)2(H2O)4]·2H2O, the NiII atom is coordinated by the two N atoms [Ni—N = 2.094 (3) Å] and four O atoms [Ni—O = 2.063 (3)–2.083 (2) Å] in a distorted octahedral geometry. The molecule is centrosymmetric and the NiII atom is located on an inversion center. Intermolecular O—H...N and O—H...O hydrogen bonds link the complex into a three-dimensional supramolecular framework. text/html Tetraaquabis[3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazolido]nickel(II) dihydrate text 12 65 2009-11-14 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1590 m1590 http://scripts.iucr.org/cgi-bin/paper?fi2093 In the structure of the title compound, [Mo(C11H13NO3)O2(CH3OH)], the MoVI ion is octahedrally coordinated by two oxide O atoms, the N atom and two deprotonated OH groups of the tridentate Schiff base ligand 2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolate and by a methanol O atom. In the crystal structure, two complexes are linked via O—H...O hydrogen bonds, yielding a centrosymmetric arrangement involving the methanol hydroxy group and one of the ligand O atoms coordinated to the MoVI ion. urn:issn:1600-5368 Saeednia, S. Sheikhshoaie, I. Stoeckli-Evans, H. 2009-11-18 doi:10.1107/S1600536809047485 International Union of Crystallography In the structure of the title compound, [Mo(C11H13NO3)O2(CH3OH)], the MoVI ion is octahedrally coordinated by two oxide O atoms, the N atom and two deprotonated OH groups of the tridentate Schiff base ligand 2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolate and by a methanol O atom. In the crystal structure, two complexes are linked via O—H...O hydrogen bonds, yielding a centrosymmetric arrangement involving the methanol hydroxy group and one of the ligand O atoms coordinated to the MoVI ion. en In the structure of the title compound, [Mo(C11H13NO3)O2(CH3OH)], the MoVI ion is octahedrally coordinated by two oxide O atoms, the N atom and two deprotonated OH groups of the tridentate Schiff base ligand 2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolate and by a methanol O atom. In the crystal structure, two complexes are linked via O—H...O hydrogen bonds, yielding a centrosymmetric arrangement involving the methanol hydroxy group and one of the ligand O atoms coordinated to the MoVI ion. text/html Methanol{2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolato}dioxidomolybdenum(VI) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1591 m1591 http://scripts.iucr.org/cgi-bin/paper?hb5220 The Sn atom in the title compound, [Sn(C6H5)2(C3S5)(C2H6OS)], exists within a distorted trigonal-bipyramidal geometry defined by two S atoms of the 1,2-dithiole-3-thione-4,5-dithiolate dianion, two ipso-C atoms from the phenyl groups, and the O atom of the dimethyl sulfoxide molecule. In this description, one of the S atoms and the O occupy axial positions. In the crystal, centrosymmetrically related molecules associate via pairs of C—H...S contacts, forming dimeric aggregates. urn:issn:1600-5368 Comerlato, N.M. Tiekink, E.R.T. Wardell, J.L. Wardell, S.M.S.V. 2009-11-18 doi:10.1107/S1600536809047904 International Union of Crystallography The Sn atom in the title compound, [Sn(C6H5)2(C3S5)(C2H6OS)], exists within a distorted trigonal-bipyramidal geometry defined by two S atoms of the 1,2-dithiole-3-thione-4,5-dithiolate dianion, two ipso-C atoms from the phenyl groups, and the O atom of the dimethyl sulfoxide molecule. In this description, one of the S atoms and the O occupy axial positions. In the crystal, centrosymmetrically related molecules associate via pairs of C—H...S contacts, forming dimeric aggregates. en The Sn atom in the title compound, [Sn(C6H5)2(C3S5)(C2H6OS)], exists within a distorted trigonal-bipyramidal geometry defined by two S atoms of the 1,2-dithiole-3-thione-4,5-dithiolate dianion, two ipso-C atoms from the phenyl groups, and the O atom of the dimethyl sulfoxide molecule. In this description, one of the S atoms and the O occupy axial positions. In the crystal, centrosymmetrically related molecules associate via pairs of C—H...S contacts, forming dimeric aggregates. text/html (Dimethyl sulfoxide-κO)diphenyl(3-thioxo-3H-1,2-dithiole-4,5-dithiolato-κ2S4,S5)tin(IV) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1592 m1593 http://scripts.iucr.org/cgi-bin/paper?vm2009 In the title compound, [CoCl2(C13H9Cl2N3O2)2(C12H8N2)]·CH3OH, the CoII atom is octahedrally coordinated by two N atoms from the pyridyl rings of the tridentate N′-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide (H2L) ligand, two N atoms from the 1,10-phenanthroline ligand and two chloride ions. The acylhydrazone groups are not involved into the coordination of the metal ion. In the crystal packing an extended three-dimensional network formed by N—H...Cl, N—H...O, O—H...N, O—H...N and O—H...Cl hydrogen bonds is observed. urn:issn:1600-5368 Wang, Y. Liu, Z. Liu, B. 2009-11-18 doi:10.1107/S1600536809047680 International Union of Crystallography In the title compound, [CoCl2(C13H9Cl2N3O2)2(C12H8N2)]·CH3OH, the CoII atom is octahedrally coordinated by two N atoms from the pyridyl rings of the tridentate N′-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide (H2L) ligand, two N atoms from the 1,10-phenanthroline ligand and two chloride ions. The acylhydrazone groups are not involved into the coordination of the metal ion. In the crystal packing an extended three-dimensional network formed by N—H...Cl, N—H...O, O—H...N, O—H...N and O—H...Cl hydrogen bonds is observed. en In the title compound, [CoCl2(C13H9Cl2N3O2)2(C12H8N2)]·CH3OH, the CoII atom is octahedrally coordinated by two N atoms from the pyridyl rings of the tridentate N′-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide (H2L) ligand, two N atoms from the 1,10-phenanthroline ligand and two chloride ions. The acylhydrazone groups are not involved into the coordination of the metal ion. In the crystal packing an extended three-dimensional network formed by N—H...Cl, N—H...O, O—H...N, O—H...N and O—H...Cl hydrogen bonds is observed. text/html Dichlorido[N′-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide-κN](1,10-phenanthroline-κ2N,N′)cobalt(II) methanol monosolvate text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1594 m1594 http://scripts.iucr.org/cgi-bin/paper?zq2015 In the title three-dimensional heterometallic complex, {[AgDy(C6H4NO2)2(C2H3O2)(H2O)]ClO4}n, the Dy(III) ion is eight-coordinated by four O atoms from four different isonicotinate ligands, three O atoms from two different acetate ligands and one O atom of water molecule. The two-coordinate AgI ion is bonded to two N atoms from two different isonicotinate anions. These metal coordination units are connected by bridging isonicotinate and acetate ligands, generating a three-dimensional network. The coordinated water molecules link the carboxylate group and the acetate ligand by O—H...O hydrogen bonding. The perchlorate anion is disordered over two sites with site occupancy factors 0.508 (12) and 0.492 (12) and the methyl group of the acetate ligand is disordered over two positions of equal occupancy. urn:issn:1600-5368 Zhu, L.-C. 2009-11-18 doi:10.1107/S1600536809046637 International Union of Crystallography In the title three-dimensional heterometallic complex, {[AgDy(C6H4NO2)2(C2H3O2)(H2O)]ClO4}n, the Dy(III) ion is eight-coordinated by four O atoms from four different isonicotinate ligands, three O atoms from two different acetate ligands and one O atom of water molecule. The two-coordinate AgI ion is bonded to two N atoms from two different isonicotinate anions. These metal coordination units are connected by bridging isonicotinate and acetate ligands, generating a three-dimensional network. The coordinated water molecules link the carboxylate group and the acetate ligand by O—H...O hydrogen bonding. The perchlorate anion is disordered over two sites with site occupancy factors 0.508 (12) and 0.492 (12) and the methyl group of the acetate ligand is disordered over two positions of equal occupancy. en In the title three-dimensional heterometallic complex, {[AgDy(C6H4NO2)2(C2H3O2)(H2O)]ClO4}n, the Dy(III) ion is eight-coordinated by four O atoms from four different isonicotinate ligands, three O atoms from two different acetate ligands and one O atom of water molecule. The two-coordinate AgI ion is bonded to two N atoms from two different isonicotinate anions. These metal coordination units are connected by bridging isonicotinate and acetate ligands, generating a three-dimensional network. The coordinated water molecules link the carboxylate group and the acetate ligand by O—H...O hydrogen bonding. The perchlorate anion is disordered over two sites with site occupancy factors 0.508 (12) and 0.492 (12) and the methyl group of the acetate ligand is disordered over two positions of equal occupancy. text/html Poly[[μ2-acetato-aquadi-μ3-isonicotinato-dysprosium(III)silver(I)] perchlorate] text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1595 m1596 http://scripts.iucr.org/cgi-bin/paper?hb5221 In the title compound, [Au2Fe(C11H14NOS)2(C17H14P)2], the FeII atom is located on a crystallographic centre of inversion. For the AuI atom, the deviation from linearity defined by its S,P-donor set [S—Au—P = 178.17 (8) Å] is due to an intramolecular Au...O contact [3.079 (4) Å]. In the crystal, supramolecular chains mediated by C—H...N interactions are formed, which run parallel to [001]. urn:issn:1600-5368 Tadbuppa, P.P. Tiekink, E.R.T. 2009-11-18 doi:10.1107/S1600536809047898 International Union of Crystallography In the title compound, [Au2Fe(C11H14NOS)2(C17H14P)2], the FeII atom is located on a crystallographic centre of inversion. For the AuI atom, the deviation from linearity defined by its S,P-donor set [S—Au—P = 178.17 (8) Å] is due to an intramolecular Au...O contact [3.079 (4) Å]. In the crystal, supramolecular chains mediated by C—H...N interactions are formed, which run parallel to [001]. en In the title compound, [Au2Fe(C11H14NOS)2(C17H14P)2], the FeII atom is located on a crystallographic centre of inversion. For the AuI atom, the deviation from linearity defined by its S,P-donor set [S—Au—P = 178.17 (8) Å] is due to an intramolecular Au...O contact [3.079 (4) Å]. In the crystal, supramolecular chains mediated by C—H...N interactions are formed, which run parallel to [001]. text/html [μ-1,1′-Bis(diphenylphosphino)ferrocene-κ2P:P′]bis{[(Z)-O-isopropyl-N-(4-methylphenyl)thiocarbamato-κS]gold(I)} text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1597 m1597 http://scripts.iucr.org/cgi-bin/paper?hy2249 In the title complex, [ZnCl2(C10H9NO4)2], the ZnII ion lies on a twofold rotation axis and is four-coordinated by two carboxylate O atoms from two 3-(2-carboxyethenyl)pyridinium-1-acetate ligands in a monodentate mode and two Cl atoms in a distorted tetrahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into a double-chain structure extending parallel to [101]. urn:issn:1600-5368 Jing, X.-H. Sun, W.-W. Gao, E.-Q. 2009-11-18 doi:10.1107/S160053680904793X International Union of Crystallography In the title complex, [ZnCl2(C10H9NO4)2], the ZnII ion lies on a twofold rotation axis and is four-coordinated by two carboxylate O atoms from two 3-(2-carboxyethenyl)pyridinium-1-acetate ligands in a monodentate mode and two Cl atoms in a distorted tetrahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into a double-chain structure extending parallel to [101]. en In the title complex, [ZnCl2(C10H9NO4)2], the ZnII ion lies on a twofold rotation axis and is four-coordinated by two carboxylate O atoms from two 3-(2-carboxyethenyl)pyridinium-1-acetate ligands in a monodentate mode and two Cl atoms in a distorted tetrahedral geometry. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into a double-chain structure extending parallel to [101]. text/html Bis[3-(2-carboxyethenyl)pyridinium-1-acetato]dichloridozinc(II) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1598 m1598 http://scripts.iucr.org/cgi-bin/paper?hy2253 In the title centrosymmetric mononuclear copper(II) complex, [Cu(C8H7BrNO2)2], the CuII atom, lying on an inversion centre, is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O atoms and two oxime N atoms from two symmetry-related N,O-bidentate oxime-type ligands. Intermolecular C—H...O hydrogen bonds link neighbouring molecules into a one-dimensional supramolecular structure with an R22(14) ring motif. This structure is further stabilized by π–π stacking interactions between adjacent benzene rings [centroid–centroid distance = 3.862 (1) Å]. urn:issn:1600-5368 Chai, L.-Q. Yao, J. Gong, S.-S. 2009-11-18 doi:10.1107/S1600536809047989 International Union of Crystallography In the title centrosymmetric mononuclear copper(II) complex, [Cu(C8H7BrNO2)2], the CuII atom, lying on an inversion centre, is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O atoms and two oxime N atoms from two symmetry-related N,O-bidentate oxime-type ligands. Intermolecular C—H...O hydrogen bonds link neighbouring molecules into a one-dimensional supramolecular structure with an R22(14) ring motif. This structure is further stabilized by π–π stacking interactions between adjacent benzene rings [centroid–centroid distance = 3.862 (1) Å]. en In the title centrosymmetric mononuclear copper(II) complex, [Cu(C8H7BrNO2)2], the CuII atom, lying on an inversion centre, is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O atoms and two oxime N atoms from two symmetry-related N,O-bidentate oxime-type ligands. Intermolecular C—H...O hydrogen bonds link neighbouring molecules into a one-dimensional supramolecular structure with an R22(14) ring motif. This structure is further stabilized by π–π stacking interactions between adjacent benzene rings [centroid–centroid distance = 3.862 (1) Å]. text/html Bis[(E)-4-bromo-2-(methoxyiminomethyl)phenolato-κ2N,O1]copper(II) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1599 m1599 http://scripts.iucr.org/cgi-bin/paper?lh2939 The title complex, [Fe2(C2H5OS)2(NO)4], lies on a crystallographic inversion center. The Fe—Fe distance is characteristic of a metal–metal bond. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into a two-dimensional network. urn:issn:1600-5368 Lee, H.M. Chiou, S.-J. 2009-11-18 doi:10.1107/S1600536809048065 International Union of Crystallography The title complex, [Fe2(C2H5OS)2(NO)4], lies on a crystallographic inversion center. The Fe—Fe distance is characteristic of a metal–metal bond. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into a two-dimensional network. en The title complex, [Fe2(C2H5OS)2(NO)4], lies on a crystallographic inversion center. The Fe—Fe distance is characteristic of a metal–metal bond. In the crystal structure, intermolecular O—H...O hydrogen bonds link complex molecules into a two-dimensional network. text/html trans-Bis(μ-2-hydroxyethanethiolato-κ2S:S)bis[dinitrosyliron(II)](Fe—Fe) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1600 m1600 http://scripts.iucr.org/cgi-bin/paper?hy2246 The AgI atom in the title compound, [Ag(C3H3N4O2)(C18H15P)3]·H2O, exists in a distorted tetrahedral environment. The uncoordinated water molecule forms only one hydrogen bond to the uncoordinated carbonyl O atom. urn:issn:1600-5368 Zhao, J. Hu, Z.-Z. Zheng, X.-G. Ng, S.W. 2009-11-18 doi:10.1107/S1600536809048144 International Union of Crystallography The AgI atom in the title compound, [Ag(C3H3N4O2)(C18H15P)3]·H2O, exists in a distorted tetrahedral environment. The uncoordinated water molecule forms only one hydrogen bond to the uncoordinated carbonyl O atom. en The AgI atom in the title compound, [Ag(C3H3N4O2)(C18H15P)3]·H2O, exists in a distorted tetrahedral environment. The uncoordinated water molecule forms only one hydrogen bond to the uncoordinated carbonyl O atom. text/html [2-(Tetrazol-1-yl)acetato-κO]tris(triphenylphosphine-κP)silver(I) monohydrate text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1601 m1601 http://scripts.iucr.org/cgi-bin/paper?is2466 In the title compound, [Sn(C6H5)3Cl(C2H6OS)], the SnIV atom is coordinated by three phenyl groups, a chloride ion and a dimethyl sulfoxide molecule in a distorted trigonal-bipyramidal geometry. In the crystal, adjacent molecules are linked through intermolecular C—H...Cl hydrogen bonds, weak C—H...π interactions and π–π interactions [centroid–centroid distance = 3.934 (3) Å. An intramolecular C—H...π interaction is also observed. urn:issn:1600-5368 Kumar, S. Shadab, S.M. Idrees, M. 2009-11-18 doi:10.1107/S1600536809048090 International Union of Crystallography In the title compound, [Sn(C6H5)3Cl(C2H6OS)], the SnIV atom is coordinated by three phenyl groups, a chloride ion and a dimethyl sulfoxide molecule in a distorted trigonal-bipyramidal geometry. In the crystal, adjacent molecules are linked through intermolecular C—H...Cl hydrogen bonds, weak C—H...π interactions and π–π interactions [centroid–centroid distance = 3.934 (3) Å. An intramolecular C—H...π interaction is also observed. en In the title compound, [Sn(C6H5)3Cl(C2H6OS)], the SnIV atom is coordinated by three phenyl groups, a chloride ion and a dimethyl sulfoxide molecule in a distorted trigonal-bipyramidal geometry. In the crystal, adjacent molecules are linked through intermolecular C—H...Cl hydrogen bonds, weak C—H...π interactions and π–π interactions [centroid–centroid distance = 3.934 (3) Å. An intramolecular C—H...π interaction is also observed. text/html Chlorido(dimethyl sulfoxide-κO)triphenyltin(IV) text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1602 m1603 http://scripts.iucr.org/cgi-bin/paper?xu2654 In the crystal structure of the title compound, [Zn(C7H4O4S)(C10H8N2)(H2O)]·2H2O, the ZnII ion assumes a trigonal–bipyramidal coordination geometry completed by two N atoms from a 2,2′-bipyridine ligand, two O atoms from a 2-(3-thienyl)malonate anion and a water molecule. The S atom of the 2-(3-thienyl)malonate ligand is disordered over two sites with an occupancy ratio of 0.701 (5):0.299 (5). Intermolecular O—H...O hydrogen bonding is present in the crystal structure. urn:issn:1600-5368 Meng, C.-X. Zheng, X.-G. Fu, F. Zhang, X.-N. Zhang, P. 2009-11-18 doi:10.1107/S1600536809047448 International Union of Crystallography In the crystal structure of the title compound, [Zn(C7H4O4S)(C10H8N2)(H2O)]·2H2O, the ZnII ion assumes a trigonal–bipyramidal coordination geometry completed by two N atoms from a 2,2′-bipyridine ligand, two O atoms from a 2-(3-thienyl)malonate anion and a water molecule. The S atom of the 2-(3-thienyl)malonate ligand is disordered over two sites with an occupancy ratio of 0.701 (5):0.299 (5). Intermolecular O—H...O hydrogen bonding is present in the crystal structure. en In the crystal structure of the title compound, [Zn(C7H4O4S)(C10H8N2)(H2O)]·2H2O, the ZnII ion assumes a trigonal–bipyramidal coordination geometry completed by two N atoms from a 2,2′-bipyridine ligand, two O atoms from a 2-(3-thienyl)malonate anion and a water molecule. The S atom of the 2-(3-thienyl)malonate ligand is disordered over two sites with an occupancy ratio of 0.701 (5):0.299 (5). Intermolecular O—H...O hydrogen bonding is present in the crystal structure. text/html Aqua(2,2′-bipyridine-κ2N,N′)[2-(3-thienyl)malonato-κ2O,O′]zinc(II) dihydrate text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1604 m1605 http://scripts.iucr.org/cgi-bin/paper?pv2227 In the title compound, [Rh(C13H16NO)(C18H15P)(CO)]·0.5C3H6O, the Rh atom exhibits a square-planar coordination geometry, being coordinated by the N and O atoms of the bidentate β-diketonato ligand, a P atom from the triphenylphosphine unit and a C atom from the carbonyl group. The asymmetric unit also contains a disordered half-molecule, lying about an inversion center, of the acetone solvate. Intermolecular C—H...O hydrogen bonds are observed between a C—H group of the triphenylphosphine unit and a carbonyl O atom and between the methyl group of the enaminoketonato backbone and the solvent O atom. In addition, an intramolecular interaction is observed between a C—H group of the triphenylphosphine unit and the O atom of the enaminoketonato ligand. urn:issn:1600-5368 Venter, G.J.S. Steyl, G. Roodt, A. 2009-11-18 doi:10.1107/S160053680904817X International Union of Crystallography In the title compound, [Rh(C13H16NO)(C18H15P)(CO)]·0.5C3H6O, the Rh atom exhibits a square-planar coordination geometry, being coordinated by the N and O atoms of the bidentate β-diketonato ligand, a P atom from the triphenylphosphine unit and a C atom from the carbonyl group. The asymmetric unit also contains a disordered half-molecule, lying about an inversion center, of the acetone solvate. Intermolecular C—H...O hydrogen bonds are observed between a C—H group of the triphenylphosphine unit and a carbonyl O atom and between the methyl group of the enaminoketonato backbone and the solvent O atom. In addition, an intramolecular interaction is observed between a C—H group of the triphenylphosphine unit and the O atom of the enaminoketonato ligand. en In the title compound, [Rh(C13H16NO)(C18H15P)(CO)]·0.5C3H6O, the Rh atom exhibits a square-planar coordination geometry, being coordinated by the N and O atoms of the bidentate β-diketonato ligand, a P atom from the triphenylphosphine unit and a C atom from the carbonyl group. The asymmetric unit also contains a disordered half-molecule, lying about an inversion center, of the acetone solvate. Intermolecular C—H...O hydrogen bonds are observed between a C—H group of the triphenylphosphine unit and a carbonyl O atom and between the methyl group of the enaminoketonato backbone and the solvent O atom. In addition, an intramolecular interaction is observed between a C—H group of the triphenylphosphine unit and the O atom of the enaminoketonato ligand. text/html Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-κ2N,O](triphenylphosphine-κP)rhodium(I) acetone hemisolvate text 12 65 2009-11-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m1606 m1607 http://scripts.iucr.org/cgi-bin/paper?zl2243 The title compound, C12H12N2O2·2C2H4O2, was prepared from 1,2-di-4-pyridylethane, acetic acid, and hydrogen peroxide. The 1,2-di-4-pyridylethane N,N′-dioxide molecule is located on an inversion center. π–π stacking interactions between neighboring 1,2-di-4-pyridylethane N,N′-dioxide molecules are observed with a centroid–centroid distance of 3.613 Å, an interplanar distance of 3.317 Å, and a slippage of 1.433 Å. O—H...O hydrogen-bonding interactions between 1,2-di-4-pyridylethane N,N′-dioxide and acetic acid molecules result in distinct hydrogen-bonded units made of one N-oxide and two acetic acid molecules. These units are then linked into a three-dimensional network through weaker C—H...O hydrogen-bonding interactions. urn:issn:1600-5368 Boron, E.P. Knaust, J.M. 2009-11-04 doi:10.1107/S1600536809044912 International Union of Crystallography The title compound, C12H12N2O2·2C2H4O2, was prepared from 1,2-di-4-pyridylethane, acetic acid, and hydrogen peroxide. The 1,2-di-4-pyridylethane N,N′-dioxide molecule is located on an inversion center. π–π stacking interactions between neighboring 1,2-di-4-pyridylethane N,N′-dioxide molecules are observed with a centroid–centroid distance of 3.613 Å, an interplanar distance of 3.317 Å, and a slippage of 1.433 Å. O—H...O hydrogen-bonding interactions between 1,2-di-4-pyridylethane N,N′-dioxide and acetic acid molecules result in distinct hydrogen-bonded units made of one N-oxide and two acetic acid molecules. These units are then linked into a three-dimensional network through weaker C—H...O hydrogen-bonding interactions. en The title compound, C12H12N2O2·2C2H4O2, was prepared from 1,2-di-4-pyridylethane, acetic acid, and hydrogen peroxide. The 1,2-di-4-pyridylethane N,N′-dioxide molecule is located on an inversion center. π–π stacking interactions between neighboring 1,2-di-4-pyridylethane N,N′-dioxide molecules are observed with a centroid–centroid distance of 3.613 Å, an interplanar distance of 3.317 Å, and a slippage of 1.433 Å. O—H...O hydrogen-bonding interactions between 1,2-di-4-pyridylethane N,N′-dioxide and acetic acid molecules result in distinct hydrogen-bonded units made of one N-oxide and two acetic acid molecules. These units are then linked into a three-dimensional network through weaker C—H...O hydrogen-bonding interactions. text/html 1,2-Di-4-pyridylethane N,N′-dioxide–acetic acid (1/2) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2970 o2970 http://scripts.iucr.org/cgi-bin/paper?dn2504 The title compound, C16H19NO2, contains two molecules in the asymmetric unit. Each molecule is composed of three interconnected rings, two essentially planar rings, viz. the isoxazole and the methylbenzyl aromatic ring [maximum deviations of 0.0027 (13) and 0.0031 (19) Å from the isoxazole and methylbenzyl ring planes, respectively, in the first molecule, 0.0018 (12) and 0.019 (2) Å in the second molecule], and one cyclohexanol ring having a chair conformation. Although the two molecules have similar bond distances and angles, they differ in the orientation of the cyclohexanol ring with respect to the tolylisoxazole unit. In the first molecule, the dihedral angle between the isoxazole and methylbenzyl rings is 22.03 (8)° and between the isoxazole and cyclohexanol rings is 30.15 (8)°. The corresponding values in the second molecule are 6.13 (10) and 88.44 (8)°, respectively. In the crystal, the molecules are linked by O—H...O and O—H...N hydrogen bonds, building up a zigzag chain parallel to the a axis. urn:issn:1600-5368 Khalil, O. Bougrin, K. Benhida, R. Soufiaoui, M. Ammari, L.E. 2009-11-04 doi:10.1107/S1600536809044900 International Union of Crystallography The title compound, C16H19NO2, contains two molecules in the asymmetric unit. Each molecule is composed of three interconnected rings, two essentially planar rings, viz. the isoxazole and the methylbenzyl aromatic ring [maximum deviations of 0.0027 (13) and 0.0031 (19) Å from the isoxazole and methylbenzyl ring planes, respectively, in the first molecule, 0.0018 (12) and 0.019 (2) Å in the second molecule], and one cyclohexanol ring having a chair conformation. Although the two molecules have similar bond distances and angles, they differ in the orientation of the cyclohexanol ring with respect to the tolylisoxazole unit. In the first molecule, the dihedral angle between the isoxazole and methylbenzyl rings is 22.03 (8)° and between the isoxazole and cyclohexanol rings is 30.15 (8)°. The corresponding values in the second molecule are 6.13 (10) and 88.44 (8)°, respectively. In the crystal, the molecules are linked by O—H...O and O—H...N hydrogen bonds, building up a zigzag chain parallel to the a axis. en The title compound, C16H19NO2, contains two molecules in the asymmetric unit. Each molecule is composed of three interconnected rings, two essentially planar rings, viz. the isoxazole and the methylbenzyl aromatic ring [maximum deviations of 0.0027 (13) and 0.0031 (19) Å from the isoxazole and methylbenzyl ring planes, respectively, in the first molecule, 0.0018 (12) and 0.019 (2) Å in the second molecule], and one cyclohexanol ring having a chair conformation. Although the two molecules have similar bond distances and angles, they differ in the orientation of the cyclohexanol ring with respect to the tolylisoxazole unit. In the first molecule, the dihedral angle between the isoxazole and methylbenzyl rings is 22.03 (8)° and between the isoxazole and cyclohexanol rings is 30.15 (8)°. The corresponding values in the second molecule are 6.13 (10) and 88.44 (8)°, respectively. In the crystal, the molecules are linked by O—H...O and O—H...N hydrogen bonds, building up a zigzag chain parallel to the a axis. text/html 1-(3-p-Tolylisoxazol-5-yl)cyclohexanol text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2971 o2971 http://scripts.iucr.org/cgi-bin/paper?jj2012 In the title Schiff base compound, C13H14Cl2N3+·PF6−, the dihedral angle between the aromatic ring and imidazole ring in the cation is 6.10 (2)°. Intermolecular C—H...F hydrogen-bonding interactions and π–π stacking interactions [centoid–centroid distance = 3.7203 (12) Å] help stabilize the crystal packing. urn:issn:1600-5368 Liu, J. Li, B. Li, Y.-Q. Zheng, W.-J. 2009-11-04 doi:10.1107/S1600536809045115 International Union of Crystallography In the title Schiff base compound, C13H14Cl2N3+·PF6−, the dihedral angle between the aromatic ring and imidazole ring in the cation is 6.10 (2)°. Intermolecular C—H...F hydrogen-bonding interactions and π–π stacking interactions [centoid–centroid distance = 3.7203 (12) Å] help stabilize the crystal packing. en In the title Schiff base compound, C13H14Cl2N3+·PF6−, the dihedral angle between the aromatic ring and imidazole ring in the cation is 6.10 (2)°. Intermolecular C—H...F hydrogen-bonding interactions and π–π stacking interactions [centoid–centroid distance = 3.7203 (12) Å] help stabilize the crystal packing. text/html 1-{2-[(2,4-Dichlorobenzylidene)amino]ethyl}-3-methylimidazolium hexafluorophosphate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2972 o2972 http://scripts.iucr.org/cgi-bin/paper?hb5197 In the title compound, C31H29ClN2O2S, the pyrrolidine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom. The tetrahydropyridine ring has a half-chair conformation. The two rings are trans-fused. The chlorobenzene ring and the adjacent phenyl ring form a dihedral angle of 77.9 (1)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 88.0 (1)°. In the crystal, molecules are linked into chains along the a axis by N—H...Cl and C—H...Cl hydrogen bonds and the adjacent chains are cross-linked via C—H...π interactions. urn:issn:1600-5368 Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, H.-K. 2009-11-04 doi:10.1107/S1600536809045267 International Union of Crystallography In the title compound, C31H29ClN2O2S, the pyrrolidine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom. The tetrahydropyridine ring has a half-chair conformation. The two rings are trans-fused. The chlorobenzene ring and the adjacent phenyl ring form a dihedral angle of 77.9 (1)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 88.0 (1)°. In the crystal, molecules are linked into chains along the a axis by N—H...Cl and C—H...Cl hydrogen bonds and the adjacent chains are cross-linked via C—H...π interactions. en In the title compound, C31H29ClN2O2S, the pyrrolidine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom. The tetrahydropyridine ring has a half-chair conformation. The two rings are trans-fused. The chlorobenzene ring and the adjacent phenyl ring form a dihedral angle of 77.9 (1)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 88.0 (1)°. In the crystal, molecules are linked into chains along the a axis by N—H...Cl and C—H...Cl hydrogen bonds and the adjacent chains are cross-linked via C—H...π interactions. text/html 3-Benzyl-7-chloro-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2973 o2974 http://scripts.iucr.org/cgi-bin/paper?hb5179 In the title compound, C16H12N2O8·2C3H7NO, the complete tricyclic compound is generated by a crystallographic centre of symmetry. In the crystal, the tricycle is linked to two adjacent N,N-dimethylformamide solvent molecules by O—H...O hydrogen bonds. urn:issn:1600-5368 Ling, C.-S. Wang, X. Liu, Y. Wu, Q. 2009-11-04 doi:10.1107/S1600536809045437 International Union of Crystallography In the title compound, C16H12N2O8·2C3H7NO, the complete tricyclic compound is generated by a crystallographic centre of symmetry. In the crystal, the tricycle is linked to two adjacent N,N-dimethylformamide solvent molecules by O—H...O hydrogen bonds. en In the title compound, C16H12N2O8·2C3H7NO, the complete tricyclic compound is generated by a crystallographic centre of symmetry. In the crystal, the tricycle is linked to two adjacent N,N-dimethylformamide solvent molecules by O—H...O hydrogen bonds. text/html 3,3′-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1H,5H-pyrrolo[3,4-f]isoindole-2,6-diyl)dipropanoic acid N,N-dimethylformamide disolvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2975 o2975 http://scripts.iucr.org/cgi-bin/paper?xu2659 There are two independent molecules in the asymmetric unit of the title compound, C15H12ClN2O2. In each molecule, the two benzene rings adopt a cis configuration with respect to the epoxy ring. The dihedral angles between the epoxy ring and chlorophenyl rings are essentially identical in the two molecules [62.50 (9) and 62.67 (9)°]. Intermolecualar N—H...O and C—H...O hydrogen bonding is present in the crystal structure. urn:issn:1600-5368 He, L. Chen, L.-M. 2009-11-04 doi:10.1107/S1600536809045553 International Union of Crystallography There are two independent molecules in the asymmetric unit of the title compound, C15H12ClN2O2. In each molecule, the two benzene rings adopt a cis configuration with respect to the epoxy ring. The dihedral angles between the epoxy ring and chlorophenyl rings are essentially identical in the two molecules [62.50 (9) and 62.67 (9)°]. Intermolecualar N—H...O and C—H...O hydrogen bonding is present in the crystal structure. en There are two independent molecules in the asymmetric unit of the title compound, C15H12ClN2O2. In each molecule, the two benzene rings adopt a cis configuration with respect to the epoxy ring. The dihedral angles between the epoxy ring and chlorophenyl rings are essentially identical in the two molecules [62.50 (9) and 62.67 (9)°]. Intermolecualar N—H...O and C—H...O hydrogen bonding is present in the crystal structure. text/html 3-(3-Chlorophenyl)-N-phenyloxirane-2-carboxamide text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2976 o2976 http://scripts.iucr.org/cgi-bin/paper?cv2646 The molecular skeleton of the title molecule, C26H20N6S2, adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intramolecular π–π interactions between the pyrimidine rings [centroid–centroid distance = 3.654 (2) Å] and between the pyridine rings [centroid–centroid distance = 3.775 (2) Å] help to set the molecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12 (14) and 2.46 (14)°, respectively. urn:issn:1600-5368 Dong, H.-Z. Zhu, H.-B. Gou, S.-H. 2009-11-04 doi:10.1107/S1600536809045450 International Union of Crystallography The molecular skeleton of the title molecule, C26H20N6S2, adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intramolecular π–π interactions between the pyrimidine rings [centroid–centroid distance = 3.654 (2) Å] and between the pyridine rings [centroid–centroid distance = 3.775 (2) Å] help to set the molecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12 (14) and 2.46 (14)°, respectively. en The molecular skeleton of the title molecule, C26H20N6S2, adopts a cis conformation with the two arms positioned on one side of the benzene ring plane. Intramolecular π–π interactions between the pyrimidine rings [centroid–centroid distance = 3.654 (2) Å] and between the pyridine rings [centroid–centroid distance = 3.775 (2) Å] help to set the molecular conformation; the pyrimidine rings, as well as the pyridine rings, are nearly parallel, forming dihedral angles of 4.12 (14) and 2.46 (14)°, respectively. text/html cis-1,2-Bis{[4-(4-pyridyl)pyrimidin-2-yl]sulfanylmethyl}benzene text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2977 o2977 http://scripts.iucr.org/cgi-bin/paper?bh2256 The molecule of the title compound, C18H13N3O5, displays an E configuration with respect to the C=N double bond. The dihedral angle between the benzene ring and the naphthyl system is 1.1 (2)°. In the crystal structure, molecules are linked through intermolecular N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network. urn:issn:1600-5368 Yang, D.-S. 2009-11-04 doi:10.1107/S1600536809045279 International Union of Crystallography The molecule of the title compound, C18H13N3O5, displays an E configuration with respect to the C=N double bond. The dihedral angle between the benzene ring and the naphthyl system is 1.1 (2)°. In the crystal structure, molecules are linked through intermolecular N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network. en The molecule of the title compound, C18H13N3O5, displays an E configuration with respect to the C=N double bond. The dihedral angle between the benzene ring and the naphthyl system is 1.1 (2)°. In the crystal structure, molecules are linked through intermolecular N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network. text/html 3-Hydroxy-N′-(5-hydroxy-2-nitrobenzylidene)-2-naphthohydrazide text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2978 o2978 http://scripts.iucr.org/cgi-bin/paper?ez2187 The title compound, C15H13ClN6, contains two pyrimidine rings and one benzene ring, where the dihedral angle between the planes through the pyrimidine rings is 81.57 (10)°, and those between the pyrimidine rings and the benzene ring are 84.02 (8) and 89.46 (7)°, indicating that the three rings are almost perpendicular. In the crystal, intermolecular N—H...N hydrogen bonds link the molecules into infinite chains along (100). urn:issn:1600-5368 Tabatabaee, M. Masoodpour, L. Gassemzadeh, M. Hakimi, F. 2009-11-04 doi:10.1107/S1600536809045243 International Union of Crystallography The title compound, C15H13ClN6, contains two pyrimidine rings and one benzene ring, where the dihedral angle between the planes through the pyrimidine rings is 81.57 (10)°, and those between the pyrimidine rings and the benzene ring are 84.02 (8) and 89.46 (7)°, indicating that the three rings are almost perpendicular. In the crystal, intermolecular N—H...N hydrogen bonds link the molecules into infinite chains along (100). en The title compound, C15H13ClN6, contains two pyrimidine rings and one benzene ring, where the dihedral angle between the planes through the pyrimidine rings is 81.57 (10)°, and those between the pyrimidine rings and the benzene ring are 84.02 (8) and 89.46 (7)°, indicating that the three rings are almost perpendicular. In the crystal, intermolecular N—H...N hydrogen bonds link the molecules into infinite chains along (100). text/html N,N′-(4-Chlorobenzylidene)dipyrimidin-2-amine text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2979 o2979 http://scripts.iucr.org/cgi-bin/paper?om2292 There are two independent molecules in the asymmetric unit of the title compound, C19H24S2. In both molecules, the aliphatic segment of the ligand is in an all-trans conformation: the –S–(CH2)5–S–bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796 Å in the two molecules) and maximally extended. Their mean planes form dihedral angles of 4.08 (6)/20.47 (6) and 2.22 (6)/58.19 (6)° with the aromatic rings in the two molecules. The crystal packing is purely governed by weak intermolecular forces. urn:issn:1600-5368 Brito, I. Cárdenas, A. Albanez, J. Bolte, M. López-Rodríguez, M. 2009-11-04 doi:10.1107/S1600536809044870 International Union of Crystallography There are two independent molecules in the asymmetric unit of the title compound, C19H24S2. In both molecules, the aliphatic segment of the ligand is in an all-trans conformation: the –S–(CH2)5–S–bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796 Å in the two molecules) and maximally extended. Their mean planes form dihedral angles of 4.08 (6)/20.47 (6) and 2.22 (6)/58.19 (6)° with the aromatic rings in the two molecules. The crystal packing is purely governed by weak intermolecular forces. en There are two independent molecules in the asymmetric unit of the title compound, C19H24S2. In both molecules, the aliphatic segment of the ligand is in an all-trans conformation: the –S–(CH2)5–S–bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796 Å in the two molecules) and maximally extended. Their mean planes form dihedral angles of 4.08 (6)/20.47 (6) and 2.22 (6)/58.19 (6)° with the aromatic rings in the two molecules. The crystal packing is purely governed by weak intermolecular forces. text/html 1-Methyl-4-({5-[(4-methylphenyl)sulfanyl]pentyl}sulfanyl)benzene text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2980 o2980 http://scripts.iucr.org/cgi-bin/paper?rk2176 The title compound, the product of an acid-catalysed Wagner–Meerwein skeletal rearrangement, crystallizes as an ethanol monosolvate, C20H21NO8·C2H6O. The title molecule comprises a fused tricyclic system containing two five-membered rings (cyclopentane and tetrahydrofuran) in the usual envelope conformations and one six-membered ring (piperidinone) adopting a flattened twist–boat conformation. urn:issn:1600-5368 Gurbanov, A.V. Nikitina, E.V. Airiyan, I.K. Zaytsev, V.P. Khrustalev, V.N. 2009-11-04 doi:10.1107/S1600536809045528 International Union of Crystallography The title compound, the product of an acid-catalysed Wagner–Meerwein skeletal rearrangement, crystallizes as an ethanol monosolvate, C20H21NO8·C2H6O. The title molecule comprises a fused tricyclic system containing two five-membered rings (cyclopentane and tetrahydrofuran) in the usual envelope conformations and one six-membered ring (piperidinone) adopting a flattened twist–boat conformation. en The title compound, the product of an acid-catalysed Wagner–Meerwein skeletal rearrangement, crystallizes as an ethanol monosolvate, C20H21NO8·C2H6O. The title molecule comprises a fused tricyclic system containing two five-membered rings (cyclopentane and tetrahydrofuran) in the usual envelope conformations and one six-membered ring (piperidinone) adopting a flattened twist–boat conformation. text/html Methyl 4,5-diacetoxy-1-oxo-2-phenylperhydro-4,6-epoxycyclopenta[c]pyridine-7-carboxylate ethanol solvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2981 o2981 http://scripts.iucr.org/cgi-bin/paper?ci2954 In the title compound, C18H13Cl2NO2, the quinoline ring system is almost planar (r.m.s. deviation 0.009 Å), and the phenyl and carboxylate planes are twisted away from it by 59.2 (1) and 65.9 (2)°, respectively. urn:issn:1600-5368 Roopan, S.M. Khan, F.N. Vijetha, M. Hathwar, V.R. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045334 International Union of Crystallography In the title compound, C18H13Cl2NO2, the quinoline ring system is almost planar (r.m.s. deviation 0.009 Å), and the phenyl and carboxylate planes are twisted away from it by 59.2 (1) and 65.9 (2)°, respectively. en In the title compound, C18H13Cl2NO2, the quinoline ring system is almost planar (r.m.s. deviation 0.009 Å), and the phenyl and carboxylate planes are twisted away from it by 59.2 (1) and 65.9 (2)°, respectively. text/html Ethyl 2,6-dichloro-4-phenylquinoline-3-carboxylate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2982 o2982 http://scripts.iucr.org/cgi-bin/paper?xu2661 The asymmetric unit of the crystal structure of the title compound, C8H9ClN2O2, contains four independent molecules. The dihedral angles between the urea N—(C=O)—N planes and the benzene rings are 83.3 (3), 87.8 (1), 89.1 (1) and 17.5 (2)° in the four molecules. Extensive N—H...O hydrogen bonding is present in the crystal structure. urn:issn:1600-5368 Mai, X. Xia, H.-Y. Cao, Y.-S. Tong, W. Tu, G.-G. 2009-11-04 doi:10.1107/S160053680904553X International Union of Crystallography The asymmetric unit of the crystal structure of the title compound, C8H9ClN2O2, contains four independent molecules. The dihedral angles between the urea N—(C=O)—N planes and the benzene rings are 83.3 (3), 87.8 (1), 89.1 (1) and 17.5 (2)° in the four molecules. Extensive N—H...O hydrogen bonding is present in the crystal structure. en The asymmetric unit of the crystal structure of the title compound, C8H9ClN2O2, contains four independent molecules. The dihedral angles between the urea N—(C=O)—N planes and the benzene rings are 83.3 (3), 87.8 (1), 89.1 (1) and 17.5 (2)° in the four molecules. Extensive N—H...O hydrogen bonding is present in the crystal structure. text/html 1-(3-Chlorobenzyloxy)urea text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2983 o2983 http://scripts.iucr.org/cgi-bin/paper?ci2955 In the molecule of the title compound, C20H23NO3, the bulky methoxyphenyl substituents at the equatorial 2,6-positions crowd the vicinity of the equatorial amino H atom and prevent it from forming intermolecular hydrogen bonds. The piperidine ring adopts a distorted chair conformation. urn:issn:1600-5368 Nithya, P. Khan, F.N. Novanna, M. Hathwar, V.R. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045346 International Union of Crystallography In the molecule of the title compound, C20H23NO3, the bulky methoxyphenyl substituents at the equatorial 2,6-positions crowd the vicinity of the equatorial amino H atom and prevent it from forming intermolecular hydrogen bonds. The piperidine ring adopts a distorted chair conformation. en In the molecule of the title compound, C20H23NO3, the bulky methoxyphenyl substituents at the equatorial 2,6-positions crowd the vicinity of the equatorial amino H atom and prevent it from forming intermolecular hydrogen bonds. The piperidine ring adopts a distorted chair conformation. text/html 2,6-Bis(3-methoxyphenyl)-3-methylpiperidin-4-one text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2984 o2984 http://scripts.iucr.org/cgi-bin/paper?ci2956 The asymmetric unit of the title compound, C20H20ClNO2, contains two crystallographically independent molecules of similar geometry. The piperidine ring adopts a distorted boat conformation in both molecules, in which the N atom assumes an almost planar configuration. urn:issn:1600-5368 Khan, F.N. Nithya, P. Krishna Kumar, V. Hathwar, V.R. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045358 International Union of Crystallography The asymmetric unit of the title compound, C20H20ClNO2, contains two crystallographically independent molecules of similar geometry. The piperidine ring adopts a distorted boat conformation in both molecules, in which the N atom assumes an almost planar configuration. en The asymmetric unit of the title compound, C20H20ClNO2, contains two crystallographically independent molecules of similar geometry. The piperidine ring adopts a distorted boat conformation in both molecules, in which the N atom assumes an almost planar configuration. text/html 1-(2-Chloroacetyl)-3-methyl-2,6-diphenylpiperidin-4-one text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2985 o2985 http://scripts.iucr.org/cgi-bin/paper?ci2957 In the title compound, C19H16ClNO2, the quinoline ring system is planar (r.m.s. deviation = 0.008 Å). The phenyl group and the –CO2 fragment of the ester unit form dihedral angles of 60.0 (1) and 60.5 (1)°, respectively, with the quinoline ring system. urn:issn:1600-5368 Subashini, R. Khan, F.N. Mittal, S. Hathwar, V.R. Ng, S.W. 2009-11-04 doi:10.1107/S160053680904536X International Union of Crystallography In the title compound, C19H16ClNO2, the quinoline ring system is planar (r.m.s. deviation = 0.008 Å). The phenyl group and the –CO2 fragment of the ester unit form dihedral angles of 60.0 (1) and 60.5 (1)°, respectively, with the quinoline ring system. en In the title compound, C19H16ClNO2, the quinoline ring system is planar (r.m.s. deviation = 0.008 Å). The phenyl group and the –CO2 fragment of the ester unit form dihedral angles of 60.0 (1) and 60.5 (1)°, respectively, with the quinoline ring system. text/html Ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2986 o2986 http://scripts.iucr.org/cgi-bin/paper?ci2958 In the title compound, C18H14ClNO3, the dihydroquinolin-2-one ring system is almost planar (r.m.s. deviation = 0.033 Å). The carboxylate plane and the phenyl group are twisted away from the dihydroquinolin-2-one ring system by 50.3 (1) and 64.9 (1)°, respectively. In the crystal structure, inversion-related molecules form R22(8) dimers via pairs of N—H...O hydrogen bonds. urn:issn:1600-5368 Khan, F.N. Mittal, S. Anjum, S. Hathwar, V.R. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045425 International Union of Crystallography In the title compound, C18H14ClNO3, the dihydroquinolin-2-one ring system is almost planar (r.m.s. deviation = 0.033 Å). The carboxylate plane and the phenyl group are twisted away from the dihydroquinolin-2-one ring system by 50.3 (1) and 64.9 (1)°, respectively. In the crystal structure, inversion-related molecules form R22(8) dimers via pairs of N—H...O hydrogen bonds. en In the title compound, C18H14ClNO3, the dihydroquinolin-2-one ring system is almost planar (r.m.s. deviation = 0.033 Å). The carboxylate plane and the phenyl group are twisted away from the dihydroquinolin-2-one ring system by 50.3 (1) and 64.9 (1)°, respectively. In the crystal structure, inversion-related molecules form R22(8) dimers via pairs of N—H...O hydrogen bonds. text/html Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydroquinoline-3-carboxylate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2987 o2987 http://scripts.iucr.org/cgi-bin/paper?ci2961 In the title compound, C6H16N4O4·4H2O, the tetrazinane molecule lies across an inversion centre. The tetrazinane ring adopts a chair conformation, and all imino H atoms occupy axial positions. In the crystal, adjacent molecules are linked through O—H...O, O—H...N and N—H...O hydrogen bonds with water molecules generating a three-dimensional network. urn:issn:1600-5368 Kongsutjarit, S. Thamyongkit, P. Muangsin, N. Chaichit, N. Petsom, A. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045590 International Union of Crystallography In the title compound, C6H16N4O4·4H2O, the tetrazinane molecule lies across an inversion centre. The tetrazinane ring adopts a chair conformation, and all imino H atoms occupy axial positions. In the crystal, adjacent molecules are linked through O—H...O, O—H...N and N—H...O hydrogen bonds with water molecules generating a three-dimensional network. en In the title compound, C6H16N4O4·4H2O, the tetrazinane molecule lies across an inversion centre. The tetrazinane ring adopts a chair conformation, and all imino H atoms occupy axial positions. In the crystal, adjacent molecules are linked through O—H...O, O—H...N and N—H...O hydrogen bonds with water molecules generating a three-dimensional network. text/html 3,3,6,6-Tetrakis(hydroxymethyl)-1,2,4,5-tetrazinane tetrahydrate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2988 o2988 http://scripts.iucr.org/cgi-bin/paper?bt5121 The title methanol hemisolvated quinazolin-(3H)-one, C16H16N4O·0.5CH3OH, has an anilino substituent in the 2-position and an aminoethyl substituent in the 3-position of the planar fused-ring system (r.m.s. deviation = 0.019 Å). The anilino N atom donates an intramolecular hydrogen bond to the aminoethyl N atom. The molecule and the solvent methanol molecule are linked by N—H...N, N—H...O and O—H...O hydrogen bonds. The methanol molecule is disordered over two equally occupied positions about a twofold rotation axis. urn:issn:1600-5368 Gao, T. Jiao, Y.-H. Ng, S.W. 2009-11-04 doi:10.1107/S1600536809045516 International Union of Crystallography The title methanol hemisolvated quinazolin-(3H)-one, C16H16N4O·0.5CH3OH, has an anilino substituent in the 2-position and an aminoethyl substituent in the 3-position of the planar fused-ring system (r.m.s. deviation = 0.019 Å). The anilino N atom donates an intramolecular hydrogen bond to the aminoethyl N atom. The molecule and the solvent methanol molecule are linked by N—H...N, N—H...O and O—H...O hydrogen bonds. The methanol molecule is disordered over two equally occupied positions about a twofold rotation axis. en The title methanol hemisolvated quinazolin-(3H)-one, C16H16N4O·0.5CH3OH, has an anilino substituent in the 2-position and an aminoethyl substituent in the 3-position of the planar fused-ring system (r.m.s. deviation = 0.019 Å). The anilino N atom donates an intramolecular hydrogen bond to the aminoethyl N atom. The molecule and the solvent methanol molecule are linked by N—H...N, N—H...O and O—H...O hydrogen bonds. The methanol molecule is disordered over two equally occupied positions about a twofold rotation axis. text/html 3-(2-Aminoethyl)-2-anilinoquinazolin-4(3H)-one methanol hemisolvate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2989 o2989 http://scripts.iucr.org/cgi-bin/paper?jj2010 In the title Schiff base compound, C19H16N2O3, the dihedral angle between the mean planes of the benzene ring and the naphthyl ring system is 0.8 (2)°. The mean plane of the hydrazide group forms dihedral angles of 2.0 (2) and 2.2 (2)°, respectively, with the mean planes of the benzene ring and the naphthyl ring system. A strong intramolecular N—H...O hydrogen bond is present. In the crystal, intermolecular O—H...O hydrogen bonds form chains along the c axis and help to provide stability in the crystal packing. urn:issn:1600-5368 Hao, Y.-M. 2009-11-04 doi:10.1107/S1600536809043086 International Union of Crystallography In the title Schiff base compound, C19H16N2O3, the dihedral angle between the mean planes of the benzene ring and the naphthyl ring system is 0.8 (2)°. The mean plane of the hydrazide group forms dihedral angles of 2.0 (2) and 2.2 (2)°, respectively, with the mean planes of the benzene ring and the naphthyl ring system. A strong intramolecular N—H...O hydrogen bond is present. In the crystal, intermolecular O—H...O hydrogen bonds form chains along the c axis and help to provide stability in the crystal packing. en In the title Schiff base compound, C19H16N2O3, the dihedral angle between the mean planes of the benzene ring and the naphthyl ring system is 0.8 (2)°. The mean plane of the hydrazide group forms dihedral angles of 2.0 (2) and 2.2 (2)°, respectively, with the mean planes of the benzene ring and the naphthyl ring system. A strong intramolecular N—H...O hydrogen bond is present. In the crystal, intermolecular O—H...O hydrogen bonds form chains along the c axis and help to provide stability in the crystal packing. text/html 3-Hydroxy-N′-(2-methoxybenzylidene)-2-naphthohydrazide text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2990 o2990 http://scripts.iucr.org/cgi-bin/paper?si2212 The title compound, C19H14O4, was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole molecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94 (4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9 (1)°. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link two molecules into dimers, and π–π stacking interactions between inversion-related rings of the coumarin groups [centroid–centroid distance 3.8380 (15) Å with a slippage of 1.535 Å], which connect the dimers into columns extending along [010]. urn:issn:1600-5368 Xu, C.-L. Yang, N. Yang, G.-Y. Fan, S.-F. Niu, C.-Y. 2009-11-04 doi:10.1107/S1600536809045644 International Union of Crystallography The title compound, C19H14O4, was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole molecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94 (4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9 (1)°. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link two molecules into dimers, and π–π stacking interactions between inversion-related rings of the coumarin groups [centroid–centroid distance 3.8380 (15) Å with a slippage of 1.535 Å], which connect the dimers into columns extending along [010]. en The title compound, C19H14O4, was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole molecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94 (4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9 (1)°. In the crystal structure, weak intermolecular C—H...O hydrogen bonds link two molecules into dimers, and π–π stacking interactions between inversion-related rings of the coumarin groups [centroid–centroid distance 3.8380 (15) Å with a slippage of 1.535 Å], which connect the dimers into columns extending along [010]. text/html Cinnamyl 2-oxo-2H-chromene-3-carboxylate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2991 o2991 http://scripts.iucr.org/cgi-bin/paper?si2216 In the title spirodiclofen derivative, C22H17Cl3O4, the cyclohexane ring adopts a chair conformation [four C atoms are planar with a mean deviation of 0.018 Å and the two C atoms at the flap positions deviate by 0.613 (4) and −0.668 (5) Å from the plane]. The dihedral angles between the furan ring and the two benzene rings are 55.78 (3) and 49.92 (3)°. Weak intermolecular C—H...Cl interactions are observed in the crystal structure. urn:issn:1600-5368 Zhou, Y. Cheng, J.-L. Zhu, G.-N. Zhao, J.-H. 2009-11-04 doi:10.1107/S1600536809044109 International Union of Crystallography In the title spirodiclofen derivative, C22H17Cl3O4, the cyclohexane ring adopts a chair conformation [four C atoms are planar with a mean deviation of 0.018 Å and the two C atoms at the flap positions deviate by 0.613 (4) and −0.668 (5) Å from the plane]. The dihedral angles between the furan ring and the two benzene rings are 55.78 (3) and 49.92 (3)°. Weak intermolecular C—H...Cl interactions are observed in the crystal structure. en In the title spirodiclofen derivative, C22H17Cl3O4, the cyclohexane ring adopts a chair conformation [four C atoms are planar with a mean deviation of 0.018 Å and the two C atoms at the flap positions deviate by 0.613 (4) and −0.668 (5) Å from the plane]. The dihedral angles between the furan ring and the two benzene rings are 55.78 (3) and 49.92 (3)°. Weak intermolecular C—H...Cl interactions are observed in the crystal structure. text/html 3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4-chlorobenzoate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2992 o2992 http://scripts.iucr.org/cgi-bin/paper?bt5115 The title compound, C19H21N3O3S, was synthesized via an aza-Wittig reaction of a functionalized iminophosphorane with phenyl isocyanate under mild conditions. In the molecule, the fused thienopyrimidine ring system makes a dihedral angle of 66.30 (11)° with the phenyl ring. An intramolecular C—H...O hydrogen bond occurs. The terminal –OCH2CH3 group is disordered over two sites with refined occupancies of 0.537 (13) and 0.463 (13). The crystal packing is stabilized by intermolecular C—H...O and N—H...O hydrogen bonds. urn:issn:1600-5368 Zheng, A.-H. Huang, L.-Y. Chen, E. Luo, H. 2009-11-04 doi:10.1107/S1600536809045449 International Union of Crystallography The title compound, C19H21N3O3S, was synthesized via an aza-Wittig reaction of a functionalized iminophosphorane with phenyl isocyanate under mild conditions. In the molecule, the fused thienopyrimidine ring system makes a dihedral angle of 66.30 (11)° with the phenyl ring. An intramolecular C—H...O hydrogen bond occurs. The terminal –OCH2CH3 group is disordered over two sites with refined occupancies of 0.537 (13) and 0.463 (13). The crystal packing is stabilized by intermolecular C—H...O and N—H...O hydrogen bonds. en The title compound, C19H21N3O3S, was synthesized via an aza-Wittig reaction of a functionalized iminophosphorane with phenyl isocyanate under mild conditions. In the molecule, the fused thienopyrimidine ring system makes a dihedral angle of 66.30 (11)° with the phenyl ring. An intramolecular C—H...O hydrogen bond occurs. The terminal –OCH2CH3 group is disordered over two sites with refined occupancies of 0.537 (13) and 0.463 (13). The crystal packing is stabilized by intermolecular C—H...O and N—H...O hydrogen bonds. text/html Ethyl 2-isopropylamino-5-methyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2993 o2993 http://scripts.iucr.org/cgi-bin/paper?bt5117 The phenyl ring of the title compound, C12H10N4S, a purine derivative, is oriented at a dihedral angle of 76.65 (6)° with respect to the purine ring system. An intermolecular N—H...N hydrogen bonds stabilizes the crystal structure. urn:issn:1600-5368 Fatima, I. Munawar, M.A. Khan, M.A. Nadeem, S. Amjad, R. 2009-11-04 doi:10.1107/S1600536809045140 International Union of Crystallography The phenyl ring of the title compound, C12H10N4S, a purine derivative, is oriented at a dihedral angle of 76.65 (6)° with respect to the purine ring system. An intermolecular N—H...N hydrogen bonds stabilizes the crystal structure. en The phenyl ring of the title compound, C12H10N4S, a purine derivative, is oriented at a dihedral angle of 76.65 (6)° with respect to the purine ring system. An intermolecular N—H...N hydrogen bonds stabilizes the crystal structure. text/html 6-Benzylsulfanyl-9H-purine text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2994 o2994 http://scripts.iucr.org/cgi-bin/paper?vm2008 The title compound, C16H26N44+·2.5ClO4−·1.5NO3−, is an organic salt in which the cation is a fully protonated tetramine. The cation lies on an inversion center and, as a consequence, both benzene rings are parallel. The central chain is found in an all-trans arrangement, a conformation different from that observed in the crystal structure of the non-protonated molecule. The charges are balanced by a mixture of nitrate and perchlorate ions. One site is occupied by an ordered perchlorate ion, while the other contains both nitrate and perchlorate ions, with occupancies of 0.75 and 0.25, respectively. In the crystal, the NH2+ groups of the cation form N—H...O hydrogen bonds with the anions. The NH3+ groups also behave as donor groups, allowing the building of chains along [100], alternating cations and disordered anions being connected via N—H...O hydrogen bonds. urn:issn:1600-5368 Garza Rodríguez, L.A. Bernès, S. Nájera Martínez, B. Elizondo Martínez, P. Pérez Rodríguez, N. 2009-11-04 doi:10.1107/S160053680904519X International Union of Crystallography The title compound, C16H26N44+·2.5ClO4−·1.5NO3−, is an organic salt in which the cation is a fully protonated tetramine. The cation lies on an inversion center and, as a consequence, both benzene rings are parallel. The central chain is found in an all-trans arrangement, a conformation different from that observed in the crystal structure of the non-protonated molecule. The charges are balanced by a mixture of nitrate and perchlorate ions. One site is occupied by an ordered perchlorate ion, while the other contains both nitrate and perchlorate ions, with occupancies of 0.75 and 0.25, respectively. In the crystal, the NH2+ groups of the cation form N—H...O hydrogen bonds with the anions. The NH3+ groups also behave as donor groups, allowing the building of chains along [100], alternating cations and disordered anions being connected via N—H...O hydrogen bonds. en The title compound, C16H26N44+·2.5ClO4−·1.5NO3−, is an organic salt in which the cation is a fully protonated tetramine. The cation lies on an inversion center and, as a consequence, both benzene rings are parallel. The central chain is found in an all-trans arrangement, a conformation different from that observed in the crystal structure of the non-protonated molecule. The charges are balanced by a mixture of nitrate and perchlorate ions. One site is occupied by an ordered perchlorate ion, while the other contains both nitrate and perchlorate ions, with occupancies of 0.75 and 0.25, respectively. In the crystal, the NH2+ groups of the cation form N—H...O hydrogen bonds with the anions. The NH3+ groups also behave as donor groups, allowing the building of chains along [100], alternating cations and disordered anions being connected via N—H...O hydrogen bonds. text/html N,N′-Bis(2-ammoniobenzyl)ethane-1,2-diammonium–nitrate–perchlorate (1/1.5/2.5) text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2995 o2995 http://scripts.iucr.org/cgi-bin/paper?lh2937 In the title molecule, C24H32N4O2, the piperazine ring adopts a chair conformation and the dihedral angle between the two benzene rings is 35.4 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds link molecules into chains along [001]. urn:issn:1600-5368 Xu, R. Xu, X. Yang, X. Huang, Y. Xu, C. 2009-11-04 doi:10.1107/S1600536809045620 International Union of Crystallography In the title molecule, C24H32N4O2, the piperazine ring adopts a chair conformation and the dihedral angle between the two benzene rings is 35.4 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds link molecules into chains along [001]. en In the title molecule, C24H32N4O2, the piperazine ring adopts a chair conformation and the dihedral angle between the two benzene rings is 35.4 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds link molecules into chains along [001]. text/html 4,4′-[Piperazine-1,4-diylbis(propylenenitrilomethylidyne)]diphenol text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2996 o2996 http://scripts.iucr.org/cgi-bin/paper?xu2643 The molecule of the title compound, C28H42N6, has site symmetry \overline{1} with the centroid of the piperazine ring located on an inversion center. The piperazine ring adopts a chair conformation. The benzene ring and propylpiperazine are on opposite sides of the C=N bond, showing an E configuration. urn:issn:1600-5368 Xu, R.-B. Xu, X.-Y. Wang, D.-Q. Yang, X.-J. Li, S. 2009-11-04 doi:10.1107/S1600536809045619 International Union of Crystallography The molecule of the title compound, C28H42N6, has site symmetry \overline{1} with the centroid of the piperazine ring located on an inversion center. The piperazine ring adopts a chair conformation. The benzene ring and propylpiperazine are on opposite sides of the C=N bond, showing an E configuration. en The molecule of the title compound, C28H42N6, has site symmetry \overline{1} with the centroid of the piperazine ring located on an inversion center. The piperazine ring adopts a chair conformation. The benzene ring and propylpiperazine are on opposite sides of the C=N bond, showing an E configuration. text/html 1,4-Bis{3-[4-(dimethylamino)benzylideneamino]propyl}piperazine text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2997 o2997 http://scripts.iucr.org/cgi-bin/paper?bt5126 In the title compound, C15H19Br3N2O4S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, the molecules are linked into a three-dimensional network through intermolecular N—H...O, N—H...Br and O—H...Br hydrogen bonds. urn:issn:1600-5368 Arshad, M.N. Zia-ur-Rehman, M. Khan, I.U. Shafiq, M. 2009-11-04 doi:10.1107/S1600536809046029 International Union of Crystallography In the title compound, C15H19Br3N2O4S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, the molecules are linked into a three-dimensional network through intermolecular N—H...O, N—H...Br and O—H...Br hydrogen bonds. en In the title compound, C15H19Br3N2O4S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, the molecules are linked into a three-dimensional network through intermolecular N—H...O, N—H...Br and O—H...Br hydrogen bonds. text/html 4-Hydroxy-N-(2,4,6-tribromophenyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2998 o2998 http://scripts.iucr.org/cgi-bin/paper?xu2664 In the molecule of the title compound, C15H12BrNO2, the two benzene rings adopt a syn configuration with respect to the epoxy ring; the dihedral angles between the epoxy ring and the two benzene rings are 59.90 (13) and 68.01 (12)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. urn:issn:1600-5368 He, L. Qin, H.-M. Chen, L.-M. 2009-11-04 doi:10.1107/S1600536809045929 International Union of Crystallography In the molecule of the title compound, C15H12BrNO2, the two benzene rings adopt a syn configuration with respect to the epoxy ring; the dihedral angles between the epoxy ring and the two benzene rings are 59.90 (13) and 68.01 (12)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. en In the molecule of the title compound, C15H12BrNO2, the two benzene rings adopt a syn configuration with respect to the epoxy ring; the dihedral angles between the epoxy ring and the two benzene rings are 59.90 (13) and 68.01 (12)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. text/html 3-(2-Bromophenyl)-N-phenyloxirane-2-carboxamide text 12 65 2009-11-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o2999 o2999 http://scripts.iucr.org/cgi-bin/paper?xu2663 There are two independent molecules in the asymmetric unit of the title compound, C15H12BrNO2. In both molecules, the two benzene rings adopt a cis configuration with respect to the epoxy ring. In one molecule, the epoxy ring makes dihedral angles of 60.5 (2) and 77.92 (19)° with the two benzene rings; in the other molecule, the values are 61.0 (2) and 81.43 (19)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. urn:issn:1600-5368 He, L. Qin, H.-M. Chen, L.-M. 2009-11-07 doi:10.1107/S160053680904584X International Union of Crystallography There are two independent molecules in the asymmetric unit of the title compound, C15H12BrNO2. In both molecules, the two benzene rings adopt a cis configuration with respect to the epoxy ring. In one molecule, the epoxy ring makes dihedral angles of 60.5 (2) and 77.92 (19)° with the two benzene rings; in the other molecule, the values are 61.0 (2) and 81.43 (19)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. en There are two independent molecules in the asymmetric unit of the title compound, C15H12BrNO2. In both molecules, the two benzene rings adopt a cis configuration with respect to the epoxy ring. In one molecule, the epoxy ring makes dihedral angles of 60.5 (2) and 77.92 (19)° with the two benzene rings; in the other molecule, the values are 61.0 (2) and 81.43 (19)°. Intermolecular N—H...O and C—H...O hydrogen bonding is present in the crystal structure. text/html 3-(3-Bromophenyl)-N-phenyloxirane-2-carboxamide text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3000 o3000 http://scripts.iucr.org/cgi-bin/paper?hb5202 In the title compound, C31H29BrN2O2S, the pyrrolidine ring is in a twist conformation and the tetrahydropyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromobenzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intramolecular N—H...π interaction is observed. In the crystal, molecules are linked into chains running along [101] by C—H...O hydrogen bonds and the chains are cross-linked via weak C—H...π interactions. urn:issn:1600-5368 Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, H.-K. 2009-11-07 doi:10.1107/S1600536809045875 International Union of Crystallography In the title compound, C31H29BrN2O2S, the pyrrolidine ring is in a twist conformation and the tetrahydropyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromobenzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intramolecular N—H...π interaction is observed. In the crystal, molecules are linked into chains running along [101] by C—H...O hydrogen bonds and the chains are cross-linked via weak C—H...π interactions. en In the title compound, C31H29BrN2O2S, the pyrrolidine ring is in a twist conformation and the tetrahydropyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromobenzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intramolecular N—H...π interaction is observed. In the crystal, molecules are linked into chains running along [101] by C—H...O hydrogen bonds and the chains are cross-linked via weak C—H...π interactions. text/html 3-Benzyl-7-bromo-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3001 o3002 http://scripts.iucr.org/cgi-bin/paper?xu2660 In the molecule of the title compound, C28H22S2, the two thiophene rings are twisted with respect to the central benzene ring, making dihedral angles of 71.59 (12) and 50.71 (12)°. The two terminal benzene rings are oriented at dihedral angles of 37.59 (11) and 20.12 (11)° to their bonded thiophene rings. urn:issn:1600-5368 Miao, W.-J. Li, L.-H. Lu, S. Liu, G. Fan, C.-B. 2009-11-07 doi:10.1107/S1600536809045917 International Union of Crystallography In the molecule of the title compound, C28H22S2, the two thiophene rings are twisted with respect to the central benzene ring, making dihedral angles of 71.59 (12) and 50.71 (12)°. The two terminal benzene rings are oriented at dihedral angles of 37.59 (11) and 20.12 (11)° to their bonded thiophene rings. en In the molecule of the title compound, C28H22S2, the two thiophene rings are twisted with respect to the central benzene ring, making dihedral angles of 71.59 (12) and 50.71 (12)°. The two terminal benzene rings are oriented at dihedral angles of 37.59 (11) and 20.12 (11)° to their bonded thiophene rings. text/html 1,2-Bis(2-methyl-5-phenyl-3-thienyl)benzene text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3003 o3003 http://scripts.iucr.org/cgi-bin/paper?hb5134 In the centrosymmetric title compound, C64H62N4, the two phenylethynyl groups lie at diagonal meso positions. The 24-membered porphyrin has in-plane distortion with respect to the mean plane of the macrocycle and two intra-ring bifurcated N—H...(N,N) hydrogen bonds occur. The dihedral angles between the phenyl rings in the phenylethynyl group and the 3,5-bis(tert-butyl)phenyl group with respect to the mean plane of the porphyrin are 17.2 (2) and 59.2 (3)°. The tert-butyl groups are disordered over two sets of sites in a 0.661 (13):0.339 (13) ratio. urn:issn:1600-5368 Kim, H.J. Singh, A.P. Kim, H.-J. 2009-11-07 doi:10.1107/S1600536809045954 International Union of Crystallography In the centrosymmetric title compound, C64H62N4, the two phenylethynyl groups lie at diagonal meso positions. The 24-membered porphyrin has in-plane distortion with respect to the mean plane of the macrocycle and two intra-ring bifurcated N—H...(N,N) hydrogen bonds occur. The dihedral angles between the phenyl rings in the phenylethynyl group and the 3,5-bis(tert-butyl)phenyl group with respect to the mean plane of the porphyrin are 17.2 (2) and 59.2 (3)°. The tert-butyl groups are disordered over two sets of sites in a 0.661 (13):0.339 (13) ratio. en In the centrosymmetric title compound, C64H62N4, the two phenylethynyl groups lie at diagonal meso positions. The 24-membered porphyrin has in-plane distortion with respect to the mean plane of the macrocycle and two intra-ring bifurcated N—H...(N,N) hydrogen bonds occur. The dihedral angles between the phenyl rings in the phenylethynyl group and the 3,5-bis(tert-butyl)phenyl group with respect to the mean plane of the porphyrin are 17.2 (2) and 59.2 (3)°. The tert-butyl groups are disordered over two sets of sites in a 0.661 (13):0.339 (13) ratio. text/html 5,15-Bis(3,5-di-tert-butylphenyl)-10,20-bis(phenylethynyl)porphyrin text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3004 o3005 http://scripts.iucr.org/cgi-bin/paper?hb5210 In the title compound, C18H19N3O2, the dihedral angle between the benzene rings is 20.47 (10)° and an intramolecular N—H...O hydrogen bond occurs, generating an S(5) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds lead to R22(8) loops. urn:issn:1600-5368 Nasir, W. Munawar, M.A. Ahmad, S. Nadeem, S. Shahid, M. 2009-11-07 doi:10.1107/S1600536809045991 International Union of Crystallography In the title compound, C18H19N3O2, the dihedral angle between the benzene rings is 20.47 (10)° and an intramolecular N—H...O hydrogen bond occurs, generating an S(5) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds lead to R22(8) loops. en In the title compound, C18H19N3O2, the dihedral angle between the benzene rings is 20.47 (10)° and an intramolecular N—H...O hydrogen bond occurs, generating an S(5) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds lead to R22(8) loops. text/html 4-[(2,5-Dimethylanilino)acetyl]-3,4-dihydroquinoxalin-2(1H)-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3006 o3006 http://scripts.iucr.org/cgi-bin/paper?is2455 The title compound [systematic name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene], C52H56O4S4, is an alkylated product bearing four propyne groups at the lower rim of a 5,11,17,23-tetra-tert-butyl-tetrathiacalix[4]arene. The molecule is located on a crystallographic twofold rotation axis, running through two S atoms and perpendicular to the long axis of the molecule. The four propyne groups, located in an alternate fashion above and below the mean plane of the four S atoms, are almost parallel to the calixarene long axis. The dihedral angle between the two crystallographically independent benzene rings is 86.77 (14)°. Two tert-butyl groups are disordered over two positions with site occupancies of 0.59 (2) and 0.41 (2). urn:issn:1600-5368 Li, X. Han, H.-W. Meng, X.-G. 2009-11-07 doi:10.1107/S1600536809043992 International Union of Crystallography The title compound [systematic name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene], C52H56O4S4, is an alkylated product bearing four propyne groups at the lower rim of a 5,11,17,23-tetra-tert-butyl-tetrathiacalix[4]arene. The molecule is located on a crystallographic twofold rotation axis, running through two S atoms and perpendicular to the long axis of the molecule. The four propyne groups, located in an alternate fashion above and below the mean plane of the four S atoms, are almost parallel to the calixarene long axis. The dihedral angle between the two crystallographically independent benzene rings is 86.77 (14)°. Two tert-butyl groups are disordered over two positions with site occupancies of 0.59 (2) and 0.41 (2). en The title compound [systematic name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene], C52H56O4S4, is an alkylated product bearing four propyne groups at the lower rim of a 5,11,17,23-tetra-tert-butyl-tetrathiacalix[4]arene. The molecule is located on a crystallographic twofold rotation axis, running through two S atoms and perpendicular to the long axis of the molecule. The four propyne groups, located in an alternate fashion above and below the mean plane of the four S atoms, are almost parallel to the calixarene long axis. The dihedral angle between the two crystallographically independent benzene rings is 86.77 (14)°. Two tert-butyl groups are disordered over two positions with site occupancies of 0.59 (2) and 0.41 (2). text/html 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3007 o3007 http://scripts.iucr.org/cgi-bin/paper?xu2615 In the molecule of the title compound, C15H19NO2, the six-membered dihydropyridinone ring assumes a screw-boat conformation. In the crystal structure, molecules are linked via O—H...O hydrogen bonding between hydroxy and carbonyl groups, forming supramolecular chains along the a axis. urn:issn:1600-5368 Zheng, W. Xie, Q. Li, F. Qiu, Z.-B. 2009-11-07 doi:10.1107/S160053680903918X International Union of Crystallography In the molecule of the title compound, C15H19NO2, the six-membered dihydropyridinone ring assumes a screw-boat conformation. In the crystal structure, molecules are linked via O—H...O hydrogen bonding between hydroxy and carbonyl groups, forming supramolecular chains along the a axis. en In the molecule of the title compound, C15H19NO2, the six-membered dihydropyridinone ring assumes a screw-boat conformation. In the crystal structure, molecules are linked via O—H...O hydrogen bonding between hydroxy and carbonyl groups, forming supramolecular chains along the a axis. text/html 1-Ethyl-4-hydroxy-9-azatricyclo[7.4.1.02,7]tetradeca-2,4,6-trien-8-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3008 o3008 http://scripts.iucr.org/cgi-bin/paper?hb5132 There are two cations and two anions in the asymmetric unit of the title compound, C5H6N3O2+·HSeO4−. In the crystal, there are two independent chains of HSeO4− anions running along the a axis, linked by O—H...O hydrogen bonds. Ribbons of cations linked by N—H...O hydrogen bonds run along the b-axis direction, and are further hydrogen bonded to the anions by N—H...O and C—H...O links, generating a three-dimensional network. urn:issn:1600-5368 Akriche, S. Rzaigui, M. 2009-11-07 doi:10.1107/S1600536809042354 International Union of Crystallography There are two cations and two anions in the asymmetric unit of the title compound, C5H6N3O2+·HSeO4−. In the crystal, there are two independent chains of HSeO4− anions running along the a axis, linked by O—H...O hydrogen bonds. Ribbons of cations linked by N—H...O hydrogen bonds run along the b-axis direction, and are further hydrogen bonded to the anions by N—H...O and C—H...O links, generating a three-dimensional network. en There are two cations and two anions in the asymmetric unit of the title compound, C5H6N3O2+·HSeO4−. In the crystal, there are two independent chains of HSeO4− anions running along the a axis, linked by O—H...O hydrogen bonds. Ribbons of cations linked by N—H...O hydrogen bonds run along the b-axis direction, and are further hydrogen bonded to the anions by N—H...O and C—H...O links, generating a three-dimensional network. text/html 2-Amino-5-nitropyridinium hydrogen selenate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3009 o3010 http://scripts.iucr.org/cgi-bin/paper?ci2953 The asymmetric unit of the title compound, C14H11NO2·0.33H2O, contains three 3-hydroxy-3-phenylisoindolin-1-one (HPIO) molecules and one water molecule. The three independent HPIO molecules differ in the orientations of hydroxy and phenyl groups substituted at the 3-position with respect to the planar [r.m.s. deviations of 0.0173, 0.0170 and 0.0102 Å] dihydroisoindolin-1-one ring system. In the crystal structure, molecules are linked into a three-dimensional network by O—H...O, N—H...O and C—H...O hydrogen bonds. urn:issn:1600-5368 Liu, S. Zhang, X.-L. Zhang, W.-H. Zhu, H.-J. 2009-11-07 doi:10.1107/S160053680904608X International Union of Crystallography The asymmetric unit of the title compound, C14H11NO2·0.33H2O, contains three 3-hydroxy-3-phenylisoindolin-1-one (HPIO) molecules and one water molecule. The three independent HPIO molecules differ in the orientations of hydroxy and phenyl groups substituted at the 3-position with respect to the planar [r.m.s. deviations of 0.0173, 0.0170 and 0.0102 Å] dihydroisoindolin-1-one ring system. In the crystal structure, molecules are linked into a three-dimensional network by O—H...O, N—H...O and C—H...O hydrogen bonds. en The asymmetric unit of the title compound, C14H11NO2·0.33H2O, contains three 3-hydroxy-3-phenylisoindolin-1-one (HPIO) molecules and one water molecule. The three independent HPIO molecules differ in the orientations of hydroxy and phenyl groups substituted at the 3-position with respect to the planar [r.m.s. deviations of 0.0173, 0.0170 and 0.0102 Å] dihydroisoindolin-1-one ring system. In the crystal structure, molecules are linked into a three-dimensional network by O—H...O, N—H...O and C—H...O hydrogen bonds. text/html 3-Hydroxy-3-phenylisoindolin-1-one 0.33-hydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3011 o3011 http://scripts.iucr.org/cgi-bin/paper?cv2639 The molecular skeleton of the title molecule, C11H9NO3, is approximately planar (r.m.s. deviation = 0.0056 Å); the two rings form a dihedral angle of 6.5 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds involving the H atom of the hydroxy group and the N atom of the isoxazole ring link molecules into chains running along the c axis. urn:issn:1600-5368 Cheng, Q. Xu, X. Liu, L. Zhang, L. 2009-11-07 doi:10.1107/S1600536809045486 International Union of Crystallography The molecular skeleton of the title molecule, C11H9NO3, is approximately planar (r.m.s. deviation = 0.0056 Å); the two rings form a dihedral angle of 6.5 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds involving the H atom of the hydroxy group and the N atom of the isoxazole ring link molecules into chains running along the c axis. en The molecular skeleton of the title molecule, C11H9NO3, is approximately planar (r.m.s. deviation = 0.0056 Å); the two rings form a dihedral angle of 6.5 (1)°. In the crystal structure, intermolecular O—H...N hydrogen bonds involving the H atom of the hydroxy group and the N atom of the isoxazole ring link molecules into chains running along the c axis. text/html 4-(2-Hydroxybenzylidene)-3-methylisoxazol-5(4H)-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3012 o3012 http://scripts.iucr.org/cgi-bin/paper?lh2941 The title compound, C16H13FO2, was prepared from 4-methoxyhypnone and 2-fluorobenzophenone by a Claisen–Schmidt condensation reaction. The dihedral angle between the two benzene rings is 31.99 (2)°. In the crystal structure, molecules are linked by weak intermolecular C—H...O hydrogen bonds along [010]. urn:issn:1600-5368 Guo, H.-M. 2009-11-07 doi:10.1107/S1600536809045759 International Union of Crystallography The title compound, C16H13FO2, was prepared from 4-methoxyhypnone and 2-fluorobenzophenone by a Claisen–Schmidt condensation reaction. The dihedral angle between the two benzene rings is 31.99 (2)°. In the crystal structure, molecules are linked by weak intermolecular C—H...O hydrogen bonds along [010]. en The title compound, C16H13FO2, was prepared from 4-methoxyhypnone and 2-fluorobenzophenone by a Claisen–Schmidt condensation reaction. The dihedral angle between the two benzene rings is 31.99 (2)°. In the crystal structure, molecules are linked by weak intermolecular C—H...O hydrogen bonds along [010]. text/html 3-(2-Fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3013 o3013 http://scripts.iucr.org/cgi-bin/paper?hb5205 In the title compound, C10H9NOS2, the 1,3-thiazolidine and 2-methylphenyl rings are oriented at a dihedral angle of 84.44 (9)°. In the crystal, an unusual bifurcated C—H...(O,π) interaction leads to zigzag chains of molecules. urn:issn:1600-5368 Shahwar, D. Tahir, M.N. Yasmeen, A. Ahmad, N. Khan, M.A. 2009-11-07 doi:10.1107/S1600536809045814 International Union of Crystallography In the title compound, C10H9NOS2, the 1,3-thiazolidine and 2-methylphenyl rings are oriented at a dihedral angle of 84.44 (9)°. In the crystal, an unusual bifurcated C—H...(O,π) interaction leads to zigzag chains of molecules. en In the title compound, C10H9NOS2, the 1,3-thiazolidine and 2-methylphenyl rings are oriented at a dihedral angle of 84.44 (9)°. In the crystal, an unusual bifurcated C—H...(O,π) interaction leads to zigzag chains of molecules. text/html 3-(2-Methylphenyl)-2-thioxo-1,3-thiazolidin-4-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3014 o3014 http://scripts.iucr.org/cgi-bin/paper?hb5207 In the title compound, C9H13NOS2, the complete molecule is generated by crystallographic mirror symmetry, with all the non-H atoms of the rhodanine (2-thioxo-1,3-thiazolidin-4-one) system and two C atoms of the cyclohexyl ring lying on the reflecting plane. The conformation is stabilized by intramolecular C—H...O and C—H...S interactions. In the crystal, weak π–π interactions at a distance of 3.8140 (5) Å between the centroids of the heterocyclic rings occur. urn:issn:1600-5368 Shahwar, D. Tahir, M.N. Yasmeen, A. Ahmad, N. Khan, M.A. 2009-11-07 doi:10.1107/S1600536809045851 International Union of Crystallography In the title compound, C9H13NOS2, the complete molecule is generated by crystallographic mirror symmetry, with all the non-H atoms of the rhodanine (2-thioxo-1,3-thiazolidin-4-one) system and two C atoms of the cyclohexyl ring lying on the reflecting plane. The conformation is stabilized by intramolecular C—H...O and C—H...S interactions. In the crystal, weak π–π interactions at a distance of 3.8140 (5) Å between the centroids of the heterocyclic rings occur. en In the title compound, C9H13NOS2, the complete molecule is generated by crystallographic mirror symmetry, with all the non-H atoms of the rhodanine (2-thioxo-1,3-thiazolidin-4-one) system and two C atoms of the cyclohexyl ring lying on the reflecting plane. The conformation is stabilized by intramolecular C—H...O and C—H...S interactions. In the crystal, weak π–π interactions at a distance of 3.8140 (5) Å between the centroids of the heterocyclic rings occur. text/html 3-Cyclohexyl-2-thioxo-1,3-thiazolidin-4-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3015 o3015 http://scripts.iucr.org/cgi-bin/paper?hb5208 In the title compound, C10H9NOS2, the dihedral angle between the rhodanine (2-thioxo-1,3-thiazolidin-4-one) and 3-methylphenyl rings is 83.30 (3)°. The H atoms of the methyl group are disordered over two set of sites with an occupancy ratio of 0.58 (3):0.42 (3). In the crystal, the molecules interact by way of C—H...π and C=O...π interactions. urn:issn:1600-5368 Shahwar, D. Tahir, M.N. Yasmeen, A. Ahmad, N. Khan, M.A. 2009-11-07 doi:10.1107/S1600536809045863 International Union of Crystallography In the title compound, C10H9NOS2, the dihedral angle between the rhodanine (2-thioxo-1,3-thiazolidin-4-one) and 3-methylphenyl rings is 83.30 (3)°. The H atoms of the methyl group are disordered over two set of sites with an occupancy ratio of 0.58 (3):0.42 (3). In the crystal, the molecules interact by way of C—H...π and C=O...π interactions. en In the title compound, C10H9NOS2, the dihedral angle between the rhodanine (2-thioxo-1,3-thiazolidin-4-one) and 3-methylphenyl rings is 83.30 (3)°. The H atoms of the methyl group are disordered over two set of sites with an occupancy ratio of 0.58 (3):0.42 (3). In the crystal, the molecules interact by way of C—H...π and C=O...π interactions. text/html 3-(3-Methylphenyl)-2-thioxo-1,3-thiazolidin-4-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3016 o3016 http://scripts.iucr.org/cgi-bin/paper?lh2934 There are two formula units in the asymmetric unit of the title compound, C12H13NO3S·2H2O. In the crystal structure, molecules are linked by intermolecular O—H...O, N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional network. urn:issn:1600-5368 Xiao, Z. Zhan, D. 2009-11-07 doi:10.1107/S1600536809044596 International Union of Crystallography There are two formula units in the asymmetric unit of the title compound, C12H13NO3S·2H2O. In the crystal structure, molecules are linked by intermolecular O—H...O, N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional network. en There are two formula units in the asymmetric unit of the title compound, C12H13NO3S·2H2O. In the crystal structure, molecules are linked by intermolecular O—H...O, N—H...O and weak C—H...O hydrogen bonds, forming a three-dimensional network. text/html 5-(Dimethylammonio)naphthalene-1-sulfonate dihydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3017 o3017 http://scripts.iucr.org/cgi-bin/paper?bt5113 The crystal structure of the title compound, C14H11ClN2O2S, features a three-dimensional network stabilized by π–π interactions between the rings of the 4-methylphenylsulfonyl protecting group [centroid–centroid distance = 3.623 (1) Å]. The 4-methylphenylsulfonyl ring makes a dihedral angle of 79.60 (6)° with the 4-chloro-1H-pyrrolo[2,3-b]pyridine unit. urn:issn:1600-5368 Selig, R. Schollmeyer, D. Albrecht, W. Laufer, S. 2009-11-07 doi:10.1107/S1600536809044559 International Union of Crystallography The crystal structure of the title compound, C14H11ClN2O2S, features a three-dimensional network stabilized by π–π interactions between the rings of the 4-methylphenylsulfonyl protecting group [centroid–centroid distance = 3.623 (1) Å]. The 4-methylphenylsulfonyl ring makes a dihedral angle of 79.60 (6)° with the 4-chloro-1H-pyrrolo[2,3-b]pyridine unit. en The crystal structure of the title compound, C14H11ClN2O2S, features a three-dimensional network stabilized by π–π interactions between the rings of the 4-methylphenylsulfonyl protecting group [centroid–centroid distance = 3.623 (1) Å]. The 4-methylphenylsulfonyl ring makes a dihedral angle of 79.60 (6)° with the 4-chloro-1H-pyrrolo[2,3-b]pyridine unit. text/html 4-Chloro-1-(4-methylphenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3018 o3018 http://scripts.iucr.org/cgi-bin/paper?rz2378 In the molecule of the title compound, C28H32N2, the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, molecules are linked into chains running parallel to the a axis by intermolecular C—H...N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4). urn:issn:1600-5368 Zhou, J.-C. Zhang, Z.-Y. Li, N.-X. Zhang, C.-M. 2009-11-07 doi:10.1107/S1600536809045668 International Union of Crystallography In the molecule of the title compound, C28H32N2, the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, molecules are linked into chains running parallel to the a axis by intermolecular C—H...N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4). en In the molecule of the title compound, C28H32N2, the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, molecules are linked into chains running parallel to the a axis by intermolecular C—H...N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4). text/html 1-(4-tert-Butylbenzyl)-2-(4-tert-butylphenyl)-1H-benzimidazole text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3019 o3019 http://scripts.iucr.org/cgi-bin/paper?rz2384 The title compound, C25H22O2, was synthesized via the three-component coupling of benzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. In the crystal structure, centrosymmetrically related molecules are linked into dimers by pairs of intermolecular C—H...O hydrogen bonds. The dimers are further connected into a three-dimensional network by π–π aromatic stacking interactions involving the naphthalene ring system, with centroid–centroid separations of 3.695 (7) Å. urn:issn:1600-5368 Zhang, Y. Zang, H.-J. Cheng, B.-W. 2009-11-07 doi:10.1107/S1600536809046157 International Union of Crystallography The title compound, C25H22O2, was synthesized via the three-component coupling of benzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. In the crystal structure, centrosymmetrically related molecules are linked into dimers by pairs of intermolecular C—H...O hydrogen bonds. The dimers are further connected into a three-dimensional network by π–π aromatic stacking interactions involving the naphthalene ring system, with centroid–centroid separations of 3.695 (7) Å. en The title compound, C25H22O2, was synthesized via the three-component coupling of benzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. In the crystal structure, centrosymmetrically related molecules are linked into dimers by pairs of intermolecular C—H...O hydrogen bonds. The dimers are further connected into a three-dimensional network by π–π aromatic stacking interactions involving the naphthalene ring system, with centroid–centroid separations of 3.695 (7) Å. text/html 9,9-Dimethyl-12-phenyl-8,9-dihydro-12H-benzo[a]xanthen-11(10H)-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3020 o3020 http://scripts.iucr.org/cgi-bin/paper?pv2220 The title compound, C15H13ClN2O2, adopts an E conformation with respect to the azomethine C=N bond. The aniline and phenol rings are almost coplanar, making a dihedral angle of 3.33 (2)°. In the crystal, the molecules lie about inversion centers, forming dimers that are connected by intermolecular O—H...N hydrogen bonds, resulting in six-membered rings with graph-set motif R22(6). In addition, there is a strong intermolecular O—H...N hydrogen-bonding interaction, resulting in an S(6) ring motif. Weak π–π interactions between the benzene rings [centroid–centroid distance = 3.809 (1) Å] further stabilize the crystal structure. urn:issn:1600-5368 Xu, L. Wu, L. 2009-11-07 doi:10.1107/S1600536809045942 International Union of Crystallography The title compound, C15H13ClN2O2, adopts an E conformation with respect to the azomethine C=N bond. The aniline and phenol rings are almost coplanar, making a dihedral angle of 3.33 (2)°. In the crystal, the molecules lie about inversion centers, forming dimers that are connected by intermolecular O—H...N hydrogen bonds, resulting in six-membered rings with graph-set motif R22(6). In addition, there is a strong intermolecular O—H...N hydrogen-bonding interaction, resulting in an S(6) ring motif. Weak π–π interactions between the benzene rings [centroid–centroid distance = 3.809 (1) Å] further stabilize the crystal structure. en The title compound, C15H13ClN2O2, adopts an E conformation with respect to the azomethine C=N bond. The aniline and phenol rings are almost coplanar, making a dihedral angle of 3.33 (2)°. In the crystal, the molecules lie about inversion centers, forming dimers that are connected by intermolecular O—H...N hydrogen bonds, resulting in six-membered rings with graph-set motif R22(6). In addition, there is a strong intermolecular O—H...N hydrogen-bonding interaction, resulting in an S(6) ring motif. Weak π–π interactions between the benzene rings [centroid–centroid distance = 3.809 (1) Å] further stabilize the crystal structure. text/html 4-Chloro-2-((E)-{3-[1-(hydroxyimino)ethyl]phenyl}iminomethyl)phenol text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3021 o3021 http://scripts.iucr.org/cgi-bin/paper?bh2254 The title compound, C13H9Cl2NO2·H2O, represents a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The molecule is approximately planar (r.m.s. deviation 0.0818 Å), and the dihedral angle between the two aromatic rings is 7.46 (12)°. An O—H...N interaction generates an S(6) ring. In the crystal, molecules are linked by intermolecular O—H...O hydrogen bonds involving the solvent water molecule, forming chains. urn:issn:1600-5368 Şahin, Z.S. Gūmūş, S. Macit, M. Işık, Ş. 2009-11-07 doi:10.1107/S1600536809045103 International Union of Crystallography The title compound, C13H9Cl2NO2·H2O, represents a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The molecule is approximately planar (r.m.s. deviation 0.0818 Å), and the dihedral angle between the two aromatic rings is 7.46 (12)°. An O—H...N interaction generates an S(6) ring. In the crystal, molecules are linked by intermolecular O—H...O hydrogen bonds involving the solvent water molecule, forming chains. en The title compound, C13H9Cl2NO2·H2O, represents a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The molecule is approximately planar (r.m.s. deviation 0.0818 Å), and the dihedral angle between the two aromatic rings is 7.46 (12)°. An O—H...N interaction generates an S(6) ring. In the crystal, molecules are linked by intermolecular O—H...O hydrogen bonds involving the solvent water molecule, forming chains. text/html (E)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol monohydrate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3022 o3022 http://scripts.iucr.org/cgi-bin/paper?bt5112 The conformation of the title compound, C7H8N2O, is stabilized by an intramolecular O—H...N hydrogen bond. The crystal structure shows intermolecular N—H...O hydrogen bonds. urn:issn:1600-5368 Shang, Y.-F. Wang, Q.-M. Zhu, M.-L. Zhang, Y.-H. 2009-11-07 doi:10.1107/S1600536809045504 International Union of Crystallography The conformation of the title compound, C7H8N2O, is stabilized by an intramolecular O—H...N hydrogen bond. The crystal structure shows intermolecular N—H...O hydrogen bonds. en The conformation of the title compound, C7H8N2O, is stabilized by an intramolecular O—H...N hydrogen bond. The crystal structure shows intermolecular N—H...O hydrogen bonds. text/html 2-(Hydrazonomethyl)phenol text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3023 o3023 http://scripts.iucr.org/cgi-bin/paper?bt5125 The asymmetric unit of the title compound, C11H9N3O, contains two independent and nearly identical molecules (A and B). Molecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A molecule is connected to three B molecules via N—H...N and N—H...O hydrogen bonds and vice versa. Centrosymmetrically related molecules of the same residue form π–π interactions with centroid–centroid distances of 4.326 (1) and 3.826 (1) Å for the benzene rings of molecules A and B, respectively. urn:issn:1600-5368 Schollmeyer, D. Ferenc, D. Opatz, T. 2009-11-07 doi:10.1107/S1600536809045681 International Union of Crystallography The asymmetric unit of the title compound, C11H9N3O, contains two independent and nearly identical molecules (A and B). Molecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A molecule is connected to three B molecules via N—H...N and N—H...O hydrogen bonds and vice versa. Centrosymmetrically related molecules of the same residue form π–π interactions with centroid–centroid distances of 4.326 (1) and 3.826 (1) Å for the benzene rings of molecules A and B, respectively. en The asymmetric unit of the title compound, C11H9N3O, contains two independent and nearly identical molecules (A and B). Molecule A can be transformed to B using a rotation of approximately 85° around the [111] direction. Each A molecule is connected to three B molecules via N—H...N and N—H...O hydrogen bonds and vice versa. Centrosymmetrically related molecules of the same residue form π–π interactions with centroid–centroid distances of 4.326 (1) and 3.826 (1) Å for the benzene rings of molecules A and B, respectively. text/html (Z)-Amino(2-methyl-3-oxoisoindolin-1-ylidene)acetonitrile text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3024 o3024 http://scripts.iucr.org/cgi-bin/paper?is2482 In the title compound, C13H15NO5S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, molecules are linked through weak intermolecular C—H...O hydrogen bonds, resulting in zigzag chains lying along the c axis. urn:issn:1600-5368 Arshad, M.N. Zia-ur-Rehman, M. Khan, I.U. 2009-11-07 doi:10.1107/S1600536809046236 International Union of Crystallography In the title compound, C13H15NO5S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, molecules are linked through weak intermolecular C—H...O hydrogen bonds, resulting in zigzag chains lying along the c axis. en In the title compound, C13H15NO5S, the thiazine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intramolecular O—H...O hydrogen bond, forming a six-membered ring. In the crystal, molecules are linked through weak intermolecular C—H...O hydrogen bonds, resulting in zigzag chains lying along the c axis. text/html Methyl 4-hydroxy-2-propyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3025 o3025 http://scripts.iucr.org/cgi-bin/paper?vm2012 In the enantiopure crystal of the title compound, C4H10NO3+·Cl−, intermolecular O—H...Cl and N—H...Cl hydrogen bonds link the molecules into layers parallel to (001). urn:issn:1600-5368 Schouten, A. Lutz, M. 2009-11-07 doi:10.1107/S1600536809046480 International Union of Crystallography In the enantiopure crystal of the title compound, C4H10NO3+·Cl−, intermolecular O—H...Cl and N—H...Cl hydrogen bonds link the molecules into layers parallel to (001). en In the enantiopure crystal of the title compound, C4H10NO3+·Cl−, intermolecular O—H...Cl and N—H...Cl hydrogen bonds link the molecules into layers parallel to (001). text/html l-Serine methyl ester hydrochloride text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3026 o3026 http://scripts.iucr.org/cgi-bin/paper?fl2269 The crystal structure of the title compound (common name HEPES), C8H18N2O4S, has been redetermined at 100 K in order to properly elucidate the protonation state of the HEPES molecule. The piperazine ring has a chair conformation and one of the N atoms in the ring is protonated, which was not previously reported [Gao, Yin, Yang, & Xue (2004). Acta Cryst. E60, o1328–o1329]. The change of protonation state of the nitrogen atom significantly affects the intermolecular interactions in the HEPES crystal. The structure is stabilized by N—H...O and O—H...O hydrogen bonds and ionic interactions, as the title compound in solid state is a zwitterion. HEPES molecules pack in layers that are held together by ionic and weak interactions, while a hydrogen-bonded network connects the layers. urn:issn:1600-5368 Sledz, P. Minor, T. Chruszcz, M. 2009-11-07 doi:10.1107/S1600536809042512 International Union of Crystallography The crystal structure of the title compound (common name HEPES), C8H18N2O4S, has been redetermined at 100 K in order to properly elucidate the protonation state of the HEPES molecule. The piperazine ring has a chair conformation and one of the N atoms in the ring is protonated, which was not previously reported [Gao, Yin, Yang, & Xue (2004). Acta Cryst. E60, o1328–o1329]. The change of protonation state of the nitrogen atom significantly affects the intermolecular interactions in the HEPES crystal. The structure is stabilized by N—H...O and O—H...O hydrogen bonds and ionic interactions, as the title compound in solid state is a zwitterion. HEPES molecules pack in layers that are held together by ionic and weak interactions, while a hydrogen-bonded network connects the layers. en The crystal structure of the title compound (common name HEPES), C8H18N2O4S, has been redetermined at 100 K in order to properly elucidate the protonation state of the HEPES molecule. The piperazine ring has a chair conformation and one of the N atoms in the ring is protonated, which was not previously reported [Gao, Yin, Yang, & Xue (2004). Acta Cryst. E60, o1328–o1329]. The change of protonation state of the nitrogen atom significantly affects the intermolecular interactions in the HEPES crystal. The structure is stabilized by N—H...O and O—H...O hydrogen bonds and ionic interactions, as the title compound in solid state is a zwitterion. HEPES molecules pack in layers that are held together by ionic and weak interactions, while a hydrogen-bonded network connects the layers. text/html Redetermination of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate at 100 K text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3027 o3028 http://scripts.iucr.org/cgi-bin/paper?wn2364 In the crystal of the title compound, C8H8O3S, the molecules are linked into a three-dimensional array by intermolecular C—H...O hydrogen bonds. urn:issn:1600-5368 Qian, S.-S. Cui, H.-Y. 2009-11-07 doi:10.1107/S1600536809046406 International Union of Crystallography In the crystal of the title compound, C8H8O3S, the molecules are linked into a three-dimensional array by intermolecular C—H...O hydrogen bonds. en In the crystal of the title compound, C8H8O3S, the molecules are linked into a three-dimensional array by intermolecular C—H...O hydrogen bonds. text/html 4-(Methylsulfonyl)benzaldehyde text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3029 o3029 http://scripts.iucr.org/cgi-bin/paper?ci2962 In the title molecule, C10H12O4, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.033 Å). In the crystal, molecules are linked into chains along [001] by O—H...O hydrogen bonds. urn:issn:1600-5368 He, J. Yang, J. 2009-11-07 doi:10.1107/S1600536809046285 International Union of Crystallography In the title molecule, C10H12O4, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.033 Å). In the crystal, molecules are linked into chains along [001] by O—H...O hydrogen bonds. en In the title molecule, C10H12O4, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.033 Å). In the crystal, molecules are linked into chains along [001] by O—H...O hydrogen bonds. text/html 1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3030 o3030 http://scripts.iucr.org/cgi-bin/paper?hb5193 There are two molecules in the asymmetric unit of the title compound, C12H11BrN4O. The dihedral angles between the pyrazole and pyrimidine rings are 1.28 (17) and 1.56 (17)° in the two molecules. In one of the molecules, the but-3-ynyloxy side chain is disordered over two sets of sites in a 0.714 (8):0.286 (8) ratio. urn:issn:1600-5368 Heng, L.-S. Li, Y.-H. Mei, X.-D. Ning, J. 2009-11-07 doi:10.1107/S1600536809046194 International Union of Crystallography There are two molecules in the asymmetric unit of the title compound, C12H11BrN4O. The dihedral angles between the pyrazole and pyrimidine rings are 1.28 (17) and 1.56 (17)° in the two molecules. In one of the molecules, the but-3-ynyloxy side chain is disordered over two sets of sites in a 0.714 (8):0.286 (8) ratio. en There are two molecules in the asymmetric unit of the title compound, C12H11BrN4O. The dihedral angles between the pyrazole and pyrimidine rings are 1.28 (17) and 1.56 (17)° in the two molecules. In one of the molecules, the but-3-ynyloxy side chain is disordered over two sets of sites in a 0.714 (8):0.286 (8) ratio. text/html 4-(4-Bromo-3-methyl-1H-pyrazol-1-yl)-6-(but-3-ynyloxy)pyrimidine text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3031 o3031 http://scripts.iucr.org/cgi-bin/paper?ya2108 The asymmetric unit of the title compound, C21H21N5O3, consists of two geometrically similar molecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48 (18) and 1.34 (16)°, and the phenyl rings are twisted by 12.3 (1) and 8.7 (1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent molecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39. urn:issn:1600-5368 Zeng, X.-H. Deng, S.-H. Chen, P. Wang, H.-M. Ma, Z. 2009-11-07 doi:10.1107/S1600536809046017 International Union of Crystallography The asymmetric unit of the title compound, C21H21N5O3, consists of two geometrically similar molecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48 (18) and 1.34 (16)°, and the phenyl rings are twisted by 12.3 (1) and 8.7 (1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent molecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39. en The asymmetric unit of the title compound, C21H21N5O3, consists of two geometrically similar molecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48 (18) and 1.34 (16)°, and the phenyl rings are twisted by 12.3 (1) and 8.7 (1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent molecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39. text/html 6-Butyl-5-(4-methoxyphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3032 o3033 http://scripts.iucr.org/cgi-bin/paper?cv2628 The asymmetric unit of the title compound, C18H29NO3, contains two independent molecules. The benzene ring and the mean plane of the alkyl unit form dihedral angles of 83.69 (12) and 77.14 (11)° in the two molecules. In the crystal structure, weak C—H...O hydrogen bonds link molecules into double-layer ribbons extending in [110]. urn:issn:1600-5368 Yue, X.-G. 2009-11-07 doi:10.1107/S1600536809045966 International Union of Crystallography The asymmetric unit of the title compound, C18H29NO3, contains two independent molecules. The benzene ring and the mean plane of the alkyl unit form dihedral angles of 83.69 (12) and 77.14 (11)° in the two molecules. In the crystal structure, weak C—H...O hydrogen bonds link molecules into double-layer ribbons extending in [110]. en The asymmetric unit of the title compound, C18H29NO3, contains two independent molecules. The benzene ring and the mean plane of the alkyl unit form dihedral angles of 83.69 (12) and 77.14 (11)° in the two molecules. In the crystal structure, weak C—H...O hydrogen bonds link molecules into double-layer ribbons extending in [110]. text/html 1-Dodecyloxy-4-nitrobenzene text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3034 o3034 http://scripts.iucr.org/cgi-bin/paper?ng2679 In the title compound, C23H26N2O2S, the sulfur-bound phenyl group is aligned approximately parallel to one of the two rings of the benzhydryl group, making a dihedral angle of 1.15 (9)°. The other forms a dihedral angle of 59.20 (9)° with the phenyl group bound to the S atom. In the crystal, molecules are linked into strands along [100] by weak C—H...O contacts. Weak C–H...π interactions are also observed. urn:issn:1600-5368 Baidya, M. Mayr, H. Mayer, P. 2009-11-07 doi:10.1107/S160053680904642X International Union of Crystallography In the title compound, C23H26N2O2S, the sulfur-bound phenyl group is aligned approximately parallel to one of the two rings of the benzhydryl group, making a dihedral angle of 1.15 (9)°. The other forms a dihedral angle of 59.20 (9)° with the phenyl group bound to the S atom. In the crystal, molecules are linked into strands along [100] by weak C—H...O contacts. Weak C–H...π interactions are also observed. en In the title compound, C23H26N2O2S, the sulfur-bound phenyl group is aligned approximately parallel to one of the two rings of the benzhydryl group, making a dihedral angle of 1.15 (9)°. The other forms a dihedral angle of 59.20 (9)° with the phenyl group bound to the S atom. In the crystal, molecules are linked into strands along [100] by weak C—H...O contacts. Weak C–H...π interactions are also observed. text/html 4,4′-Bis(dimethylamino)benzhydryl phenyl sulfone text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3035 o3035 http://scripts.iucr.org/cgi-bin/paper?wn2363 In the title molecule, C14H16N2O2S, the heterocyclic ring adopts an envelope conformation with the plane through the five coplanar atoms making a dihedral angle of 88.99 (4)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Intermolecular N—H...S, N—H...O, C—H...O and C—H...S hydrogen bonds are found in the crystal structure. urn:issn:1600-5368 Anuradha, N. Thiruvalluvar, A. Pandiarajan, K. Chitra, S. Butcher, R.J. 2009-11-07 doi:10.1107/S160053680904639X International Union of Crystallography In the title molecule, C14H16N2O2S, the heterocyclic ring adopts an envelope conformation with the plane through the five coplanar atoms making a dihedral angle of 88.99 (4)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Intermolecular N—H...S, N—H...O, C—H...O and C—H...S hydrogen bonds are found in the crystal structure. en In the title molecule, C14H16N2O2S, the heterocyclic ring adopts an envelope conformation with the plane through the five coplanar atoms making a dihedral angle of 88.99 (4)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Intermolecular N—H...S, N—H...O, C—H...O and C—H...S hydrogen bonds are found in the crystal structure. text/html 5-Acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1H)-thione text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3036 o3036 http://scripts.iucr.org/cgi-bin/paper?lh2945 In the title molecule, C17H12O2, the dihedral angle between the mean plane of the benzene ring and that of the naphthalene ring system is 49.09 (6)°. In the crystal structure, molecules are linked to form centrosymmetric dimers via intermolecular O—H...O hydrogen bonds. The hydroxy H atom is disordered over two sites with refined occupancies of 0.62 (3) and 0.38 (3). urn:issn:1600-5368 Lima, C.F.R.A.C. Gomes, L.R. Santos, L.M.N.B.F. Low, J.N. 2009-11-07 doi:10.1107/S1600536809046339 International Union of Crystallography In the title molecule, C17H12O2, the dihedral angle between the mean plane of the benzene ring and that of the naphthalene ring system is 49.09 (6)°. In the crystal structure, molecules are linked to form centrosymmetric dimers via intermolecular O—H...O hydrogen bonds. The hydroxy H atom is disordered over two sites with refined occupancies of 0.62 (3) and 0.38 (3). en In the title molecule, C17H12O2, the dihedral angle between the mean plane of the benzene ring and that of the naphthalene ring system is 49.09 (6)°. In the crystal structure, molecules are linked to form centrosymmetric dimers via intermolecular O—H...O hydrogen bonds. The hydroxy H atom is disordered over two sites with refined occupancies of 0.62 (3) and 0.38 (3). text/html 4-(1-Naphthyl)benzoic acid text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3037 o3037 http://scripts.iucr.org/cgi-bin/paper?pv2221 The title compound, C14H11NO4, crystallizes with two molecules in the asymmetric unit. The major conformational difference between these two molecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O—N—C—C torsion angles being −1.9 (3) and 1.0 (3)° in the two molecules. urn:issn:1600-5368 Bibi, U. Siddiqi, H.M. Bolte, M. Akhter, Z. 2009-11-07 doi:10.1107/S1600536809046005 International Union of Crystallography The title compound, C14H11NO4, crystallizes with two molecules in the asymmetric unit. The major conformational difference between these two molecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O—N—C—C torsion angles being −1.9 (3) and 1.0 (3)° in the two molecules. en The title compound, C14H11NO4, crystallizes with two molecules in the asymmetric unit. The major conformational difference between these two molecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O—N—C—C torsion angles being −1.9 (3) and 1.0 (3)° in the two molecules. text/html 4-Nitrophenyl 2-methylbenzoate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3038 o3038 http://scripts.iucr.org/cgi-bin/paper?bt5118 All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) Å. The dihedral angle between the aromatic rings is 1.66 (6)°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network. urn:issn:1600-5368 Tanak, H. Köysal, Y. Yavuz, M. Işık, Ş. Gül, G. 2009-11-07 doi:10.1107/S1600536809045772 International Union of Crystallography All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) Å. The dihedral angle between the aromatic rings is 1.66 (6)°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network. en All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) Å. The dihedral angle between the aromatic rings is 1.66 (6)°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network. text/html 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3039 o3039 http://scripts.iucr.org/cgi-bin/paper?zl2250 The title compound, C5H6N2O2, was prepared from 2-methylpyrazine, acetic acid and hydrogen peroxide. In the crystal, π–π stacking interactions between neighboring molecules are observed, with a centroid–centroid distance of 3.7370 Å, an interplanar distance of 3.167 Å, and a slippage of 1.984 Å. Each molecule is linked to four neighbors through C—H...O hydrogen-bonding interactions, forming one-dimensional ribbons. urn:issn:1600-5368 Gratton, J.L. Knaust, J.M. 2009-11-07 doi:10.1107/S1600536809046534 International Union of Crystallography The title compound, C5H6N2O2, was prepared from 2-methylpyrazine, acetic acid and hydrogen peroxide. In the crystal, π–π stacking interactions between neighboring molecules are observed, with a centroid–centroid distance of 3.7370 Å, an interplanar distance of 3.167 Å, and a slippage of 1.984 Å. Each molecule is linked to four neighbors through C—H...O hydrogen-bonding interactions, forming one-dimensional ribbons. en The title compound, C5H6N2O2, was prepared from 2-methylpyrazine, acetic acid and hydrogen peroxide. In the crystal, π–π stacking interactions between neighboring molecules are observed, with a centroid–centroid distance of 3.7370 Å, an interplanar distance of 3.167 Å, and a slippage of 1.984 Å. Each molecule is linked to four neighbors through C—H...O hydrogen-bonding interactions, forming one-dimensional ribbons. text/html 2-Methylpyrazine 1,4-dioxide text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3040 o3040 http://scripts.iucr.org/cgi-bin/paper?bt5124 In the title salt, C11H14N3O+·C7H5O3−, the phenyl ring of the cation is oriented at an angle of 67.0 (1)° with respect to the five-membered pyrazolone ring. The carboxylate plane of the anion is twisted out from the plane of the aromatic ring at an angle of 13.7 (3)°. In the crystal, the cations form hydrogen-bonded dimers with an R22(10) ring motif. The salicylate anion has an intramolecular O—H...O hydrogen bond. urn:issn:1600-5368 Chitradevi, A. Athimoolam, S. Sridhar, B. Bahadur, S.A. 2009-11-07 doi:10.1107/S1600536809045760 International Union of Crystallography In the title salt, C11H14N3O+·C7H5O3−, the phenyl ring of the cation is oriented at an angle of 67.0 (1)° with respect to the five-membered pyrazolone ring. The carboxylate plane of the anion is twisted out from the plane of the aromatic ring at an angle of 13.7 (3)°. In the crystal, the cations form hydrogen-bonded dimers with an R22(10) ring motif. The salicylate anion has an intramolecular O—H...O hydrogen bond. en In the title salt, C11H14N3O+·C7H5O3−, the phenyl ring of the cation is oriented at an angle of 67.0 (1)° with respect to the five-membered pyrazolone ring. The carboxylate plane of the anion is twisted out from the plane of the aromatic ring at an angle of 13.7 (3)°. In the crystal, the cations form hydrogen-bonded dimers with an R22(10) ring motif. The salicylate anion has an intramolecular O—H...O hydrogen bond. text/html 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium 2-hydroxybenzoate text 12 65 2009-11-07 Acta Crystallographica Section E: Structure Reports Online organic compounds o3041 o3042 http://scripts.iucr.org/cgi-bin/paper?hb5201 In the crystal of the title hydrated molecular salt, C7H7N2+·C8H5Cl2O3·H2O, the components interact by way of N—H...O and O—H...O hydrogen bonds, leading to chains propagating in [100]. urn:issn:1600-5368 Liu, H.-L. Wang, Q.-Z. Jian, F.-F. 2009-11-11 doi:10.1107/S1600536809045899 International Union of Crystallography In the crystal of the title hydrated molecular salt, C7H7N2+·C8H5Cl2O3·H2O, the components interact by way of N—H...O and O—H...O hydrogen bonds, leading to chains propagating in [100]. en In the crystal of the title hydrated molecular salt, C7H7N2+·C8H5Cl2O3·H2O, the components interact by way of N—H...O and O—H...O hydrogen bonds, leading to chains propagating in [100]. text/html Benzimidazolium 2-(2,4-dichlorophenoxy)acetate monohydrate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3043 o3043 http://scripts.iucr.org/cgi-bin/paper?fj2253 In the title salt, C3H5N2+·C7H6NO2−, the carboxylate group of the 4-aminobenzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N—H...O hydrogen-bonding interactions between the anion and cation, and weak intermolecular C—H...O contacts with carboxylate O-atom acceptors of the 4-aminobenzoate anion result in extended three-dimensional R44(22) and R56(30) edge-fused rings along the [100], [010] and [001] directions. urn:issn:1600-5368 Moreno-Fuquen, R. Kennedy, A.R. Gilmour, D. De Almeida Santos, R.H. Viana, R.B. 2009-11-11 doi:10.1107/S160053680904625X International Union of Crystallography In the title salt, C3H5N2+·C7H6NO2−, the carboxylate group of the 4-aminobenzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N—H...O hydrogen-bonding interactions between the anion and cation, and weak intermolecular C—H...O contacts with carboxylate O-atom acceptors of the 4-aminobenzoate anion result in extended three-dimensional R44(22) and R56(30) edge-fused rings along the [100], [010] and [001] directions. en In the title salt, C3H5N2+·C7H6NO2−, the carboxylate group of the 4-aminobenzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N—H...O hydrogen-bonding interactions between the anion and cation, and weak intermolecular C—H...O contacts with carboxylate O-atom acceptors of the 4-aminobenzoate anion result in extended three-dimensional R44(22) and R56(30) edge-fused rings along the [100], [010] and [001] directions. text/html Imidazolium 4-aminobenzoate text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3044 o3045 http://scripts.iucr.org/cgi-bin/paper?su2151 The title compound, C20H18N2O4, is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxyphenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring. urn:issn:1600-5368 Malik, K.I. Munawar, M.A. Khan, M.A. Nadeem, S. Mukhtar-ul-Hassan 2009-11-11 doi:10.1107/S1600536809046200 International Union of Crystallography The title compound, C20H18N2O4, is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxyphenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring. en The title compound, C20H18N2O4, is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxyphenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring. text/html (4Z)-4-[(2E)-1-Hydroxy-3-(4-methoxyphenyl)prop-2-enylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3046 o3046 http://scripts.iucr.org/cgi-bin/paper?sj2669 The molecule of the title compound, C12H7BrN2O2S, is essentially planar with a maximum deviation of 0.234 (3) Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thiazole ring is 12.9 (1)°. In the crystal, strong N—H...O, N—H...N and weak but highly directional C—H...O hydrogen bonds provide the links between the molecules. In addition, C—H...π and π–π interactions [centroid–centroid distances = 3.950 (3)–4.024 (3) Å] provide additional stability to the interlayer regions in the lattice. urn:issn:1600-5368 Chopra, D. Choudhury, A.R. Venugopal, K.N. Govender, T. Kruger, H.G. Maguire, G.E.M. Row, T.N. 2009-11-11 doi:10.1107/S1600536809046674 International Union of Crystallography The molecule of the title compound, C12H7BrN2O2S, is essentially planar with a maximum deviation of 0.234 (3) Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thiazole ring is 12.9 (1)°. In the crystal, strong N—H...O, N—H...N and weak but highly directional C—H...O hydrogen bonds provide the links between the molecules. In addition, C—H...π and π–π interactions [centroid–centroid distances = 3.950 (3)–4.024 (3) Å] provide additional stability to the interlayer regions in the lattice. en The molecule of the title compound, C12H7BrN2O2S, is essentially planar with a maximum deviation of 0.234 (3) Å from the mean plane through all non-H atoms. The dihedral angle between the coumarin ring plane and that of the five-membered thiazole ring is 12.9 (1)°. In the crystal, strong N—H...O, N—H...N and weak but highly directional C—H...O hydrogen bonds provide the links between the molecules. In addition, C—H...π and π–π interactions [centroid–centroid distances = 3.950 (3)–4.024 (3) Å] provide additional stability to the interlayer regions in the lattice. text/html 3-(2-Amino-1,3-thiazol-4-yl)-6-bromo-2H-chromen-2-one text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3047 o3048 http://scripts.iucr.org/cgi-bin/paper?xu2638 In the title compound, C27H26N2O6, the imidazolidine ring adopts an envelope conformation. The methyl group on the imidazolidine ring is disordered over two positions with occupancies of 0.517 (11) and 0.483 (11), and the 3,4-methylenedioxyphenyl at the 3-position of imidazolidine ring is also disordered over two positions with occupancies of 0.60 (2) and 0.40 (2). urn:issn:1600-5368 Yang, S.-P. Han, L.-J. Wen, A.-P. Wang, D.-Q. 2009-11-11 doi:10.1107/S1600536809046662 International Union of Crystallography In the title compound, C27H26N2O6, the imidazolidine ring adopts an envelope conformation. The methyl group on the imidazolidine ring is disordered over two positions with occupancies of 0.517 (11) and 0.483 (11), and the 3,4-methylenedioxyphenyl at the 3-position of imidazolidine ring is also disordered over two positions with occupancies of 0.60 (2) and 0.40 (2). en In the title compound, C27H26N2O6, the imidazolidine ring adopts an envelope conformation. The methyl group on the imidazolidine ring is disordered over two positions with occupancies of 0.517 (11) and 0.483 (11), and the 3,4-methylenedioxyphenyl at the 3-position of imidazolidine ring is also disordered over two positions with occupancies of 0.60 (2) and 0.40 (2). text/html 4-Methyl-1,3-bis(3,4-methylenedioxybenzyl)-2-(3,4-methylenedioxyphenyl)imidazolidine text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3049 o3049 http://scripts.iucr.org/cgi-bin/paper?jh2110 In the crystal structure of the title compound, C17H10N4O5, the molecules lie on twofold axes (through the ketone bridge C and O atoms). The dihedral angle between the two phthalazine rings is 52.25 (1)°. In the crystal, intermolecular N—H...O and O—H...O interactions link the molecules. urn:issn:1600-5368 Zhou, R.-S. Song, J.-F. 2009-11-11 doi:10.1107/S1600536809046509 International Union of Crystallography In the crystal structure of the title compound, C17H10N4O5, the molecules lie on twofold axes (through the ketone bridge C and O atoms). The dihedral angle between the two phthalazine rings is 52.25 (1)°. In the crystal, intermolecular N—H...O and O—H...O interactions link the molecules. en In the crystal structure of the title compound, C17H10N4O5, the molecules lie on twofold axes (through the ketone bridge C and O atoms). The dihedral angle between the two phthalazine rings is 52.25 (1)°. In the crystal, intermolecular N—H...O and O—H...O interactions link the molecules. text/html 4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin-1(2H)-one text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3050 o3050 http://scripts.iucr.org/cgi-bin/paper?rn2064 The complete molecule of the title compound, C28H24N2O2, is generated by a centre of inversion (at the mid-point of the N—N bond). The substituents at the ends of the C=N bonds adopt an E,E configuration. The central –CH=N—N=CH– fragment is planar, but as a whole the molecule is not: the benzyloxy group is rotated about the O—C bond by 69.3 (2)° with respect to the plane of the benzylidene hydrazine unit. urn:issn:1600-5368 Cen, F.-F. Xu, C. Wang, Z.-Q. Cheng, L. Zhang, Y.-Q. 2009-11-11 doi:10.1107/S1600536809046728 International Union of Crystallography The complete molecule of the title compound, C28H24N2O2, is generated by a centre of inversion (at the mid-point of the N—N bond). The substituents at the ends of the C=N bonds adopt an E,E configuration. The central –CH=N—N=CH– fragment is planar, but as a whole the molecule is not: the benzyloxy group is rotated about the O—C bond by 69.3 (2)° with respect to the plane of the benzylidene hydrazine unit. en The complete molecule of the title compound, C28H24N2O2, is generated by a centre of inversion (at the mid-point of the N—N bond). The substituents at the ends of the C=N bonds adopt an E,E configuration. The central –CH=N—N=CH– fragment is planar, but as a whole the molecule is not: the benzyloxy group is rotated about the O—C bond by 69.3 (2)° with respect to the plane of the benzylidene hydrazine unit. text/html 2-Benzyloxybenzaldehyde azine text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3051 o3051 http://scripts.iucr.org/cgi-bin/paper?zl2251 The title compound, C6H8N2O2, was prepared from 2,5-dimethylpyrazine, acetic acid, and hydrogen peroxide. The 2,5-dimethylpyrazine 1,4-dioxide molecule is located on an inversion center. π–π interactions between neighboring 2,5-dimethylpyrazine 1,4-dioxide molecules are observed with an interplanar distance of 3.191 Å. Each 2,5-dimethylpyrazine 1,4-dioxide molecule is linked to four neighboring N-oxide molecules through C—H...O hydrogen-bonding interactions, forming two-dimensional layers. urn:issn:1600-5368 Brown, C.J. Knaust, J.M. 2009-11-11 doi:10.1107/S1600536809046741 International Union of Crystallography The title compound, C6H8N2O2, was prepared from 2,5-dimethylpyrazine, acetic acid, and hydrogen peroxide. The 2,5-dimethylpyrazine 1,4-dioxide molecule is located on an inversion center. π–π interactions between neighboring 2,5-dimethylpyrazine 1,4-dioxide molecules are observed with an interplanar distance of 3.191 Å. Each 2,5-dimethylpyrazine 1,4-dioxide molecule is linked to four neighboring N-oxide molecules through C—H...O hydrogen-bonding interactions, forming two-dimensional layers. en The title compound, C6H8N2O2, was prepared from 2,5-dimethylpyrazine, acetic acid, and hydrogen peroxide. The 2,5-dimethylpyrazine 1,4-dioxide molecule is located on an inversion center. π–π interactions between neighboring 2,5-dimethylpyrazine 1,4-dioxide molecules are observed with an interplanar distance of 3.191 Å. Each 2,5-dimethylpyrazine 1,4-dioxide molecule is linked to four neighboring N-oxide molecules through C—H...O hydrogen-bonding interactions, forming two-dimensional layers. text/html 2,5-Dimethylpyrazine 1,4-dioxide text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3052 o3052 http://scripts.iucr.org/cgi-bin/paper?is2484 In the title compound, C19H23NO2S, the cyclohexyl ring exists in a chair form. The dihedral angle between the two terminal phenyl rings is 86.70 (6)°. No significant interactions are observed except for a weak intramolecular C—H...O hydrogen bond. urn:issn:1600-5368 Haider, Z. Khan, I.U. Zia-ur-Rehman, M. Arshad, M.N. 2009-11-11 doi:10.1107/S1600536809046960 International Union of Crystallography In the title compound, C19H23NO2S, the cyclohexyl ring exists in a chair form. The dihedral angle between the two terminal phenyl rings is 86.70 (6)°. No significant interactions are observed except for a weak intramolecular C—H...O hydrogen bond. en In the title compound, C19H23NO2S, the cyclohexyl ring exists in a chair form. The dihedral angle between the two terminal phenyl rings is 86.70 (6)°. No significant interactions are observed except for a weak intramolecular C—H...O hydrogen bond. text/html N-Benzyl-N-cyclohexylbenzenesulfonamide text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3053 o3053 http://scripts.iucr.org/cgi-bin/paper?fb2172 In the title molecule, C9H8N2O2, the dihedral angle between the pyridine and the pyrrolidine rings is 64.58 (12)°. In the crystal structure, weak C—H...π-electron ring interactions stabilize the packing. urn:issn:1600-5368 Hou, H.-B. Liu, Y.-M. Yang, L.-F. 2009-11-11 doi:10.1107/S1600536809046522 International Union of Crystallography In the title molecule, C9H8N2O2, the dihedral angle between the pyridine and the pyrrolidine rings is 64.58 (12)°. In the crystal structure, weak C—H...π-electron ring interactions stabilize the packing. en In the title molecule, C9H8N2O2, the dihedral angle between the pyridine and the pyrrolidine rings is 64.58 (12)°. In the crystal structure, weak C—H...π-electron ring interactions stabilize the packing. text/html 1-(3-Pyridyl)pyrrolidine-2,5-dione text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3054 o3054 http://scripts.iucr.org/cgi-bin/paper?lh2946 The asymmetric unit of the title compound, C5H4Cl2N2O, contains one half-molecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, molecules are linked into chains along the c axis by weak intermolecular C—H...O hydrogen bonds. urn:issn:1600-5368 Goh, J.H. Fun, H.-K. Rukmini, P.V.R. Kalluraya, B. 2009-11-11 doi:10.1107/S1600536809046947 International Union of Crystallography The asymmetric unit of the title compound, C5H4Cl2N2O, contains one half-molecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, molecules are linked into chains along the c axis by weak intermolecular C—H...O hydrogen bonds. en The asymmetric unit of the title compound, C5H4Cl2N2O, contains one half-molecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, molecules are linked into chains along the c axis by weak intermolecular C—H...O hydrogen bonds. text/html 4,5-Dichloro-2-methylpyridazin-3(2H)-one text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3055 o3055 http://scripts.iucr.org/cgi-bin/paper?dn2510 The title compound, C7H5NO4, is essentially planar, with a maximum deviation from the mean plane of 0.0116 (11) Å for the hydroxy O atom. The molecular and crystal structure are stabilized by intra- and intermolecular interactions. An intramolecular O—H...O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C—H...O interactions result in the formation of C(5) chains and R22(8) rings forming an approximately planar network parallel to (10\overline{1}). These planes are interconnected through π–π interactions [centroid–centroid distance 3.582 (2) Å]. urn:issn:1600-5368 Tanak, H. Macit, M. Yavuz, M. Işık, Ş. 2009-11-11 doi:10.1107/S1600536809046807 International Union of Crystallography The title compound, C7H5NO4, is essentially planar, with a maximum deviation from the mean plane of 0.0116 (11) Å for the hydroxy O atom. The molecular and crystal structure are stabilized by intra- and intermolecular interactions. An intramolecular O—H...O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C—H...O interactions result in the formation of C(5) chains and R22(8) rings forming an approximately planar network parallel to (10\overline{1}). These planes are interconnected through π–π interactions [centroid–centroid distance 3.582 (2) Å]. en The title compound, C7H5NO4, is essentially planar, with a maximum deviation from the mean plane of 0.0116 (11) Å for the hydroxy O atom. The molecular and crystal structure are stabilized by intra- and intermolecular interactions. An intramolecular O—H...O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C—H...O interactions result in the formation of C(5) chains and R22(8) rings forming an approximately planar network parallel to (10\overline{1}). These planes are interconnected through π–π interactions [centroid–centroid distance 3.582 (2) Å]. text/html 2-Hydroxy-5-nitrobenzaldehyde text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3056 o3057 http://scripts.iucr.org/cgi-bin/paper?dn2509 The title organic salt, C4H6N3O+·C4H3O4−·C4H5N3O, was synthesized from cytosine base and maleic acid. An intramolecular O—H...O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by intermolecular N—H...O, N—H...N and C—H...O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101). urn:issn:1600-5368 Benali-Cherif, N. Falek, W. Direm, A. 2009-11-11 doi:10.1107/S1600536809046571 International Union of Crystallography The title organic salt, C4H6N3O+·C4H3O4−·C4H5N3O, was synthesized from cytosine base and maleic acid. An intramolecular O—H...O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by intermolecular N—H...O, N—H...N and C—H...O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101). en The title organic salt, C4H6N3O+·C4H3O4−·C4H5N3O, was synthesized from cytosine base and maleic acid. An intramolecular O—H...O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by intermolecular N—H...O, N—H...N and C—H...O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101). text/html Cytosinium–hydrogen maleate–cytosine (1/1/1) text 12 65 2009-11-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o3058 o3059 http://scripts.iucr.org/cgi-bin/paper?tk2567 In the title salt hydrate, C5H6NO+·C6HCl2O4−·H2O, the three components are held together by O—H...O and N—H...O hydrogen bonds, as well as by C—H...O contacts, forming a double-tape structure along the c axis. Within each tape, the pyridinium ring and the chloranilate ring are almost coplanar, forming a dihedral angle of 2.35 (7)°. urn:issn:1600-5368 Gotoh, K. Ishida, H. 2009-11-11 doi:10.1107/S1600536809046844 International Union of Crystallography In the title salt hydrate, C5H6NO+·C6HCl2O4−·H2O, the three components are held together by O—H...O and N—H...O hydrogen bonds, as well as by C—H...O contacts, forming a double-tape structure along the c axis. Within each tape, the pyridinium ring and the chloranilate ring are almost coplanar, forming a dihedral angle of 2.35 (7)°. en