http://journals.iucr.org/c/issues/2012/03/00/isscontsbdy.html Acta Crystallographica Section C: Crystal Structure Communications specializes in the rapid dissemination of high-quality studies of crystal and molecular structures of interest in fields such as chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. The numerical and text descriptions of each structure are submitted to the journal electronically as a Crystallographic Information File (CIF) and are checked and typeset automatically prior to peer review. The journal is well known for its high standards of structural reliability and presentation. Section C publishes approximately 1000 structures per year; readers have access to an archive that includes high-quality structural data for over 10000 compounds. en Copyright (c) 2012 International Union of Crystallography 2012-03-15 International Union of Crystallography International Union of Crystallography http://journals.iucr.org urn:issn:0108-2701 Acta Crystallographica Section C: Crystal Structure Communications specializes in the rapid dissemination of high-quality studies of crystal and molecular structures of interest in fields such as chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. The numerical and text descriptions of each structure are submitted to the journal electronically as a Crystallographic Information File (CIF) and are checked and typeset automatically prior to peer review. The journal is well known for its high standards of structural reliability and presentation. Section C publishes approximately 1000 structures per year; readers have access to an archive that includes high-quality structural data for over 10000 compounds. text/html Acta Crystallographica Section C: Crystal Structure Communications, Volume 68, Part 3, 2012 text monthly 1 2002-01-15T00:00+00:00 3 68 2012-03-15 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications i9 urn:issn:0108-2701 med@iucr.org March 2012 2012-03-15 http://journals.iucr.org/logos/rss10c.gif http://journals.iucr.org/c/issues/2012/03/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?ku3063 Work on the ternary Ni–Sn–Zn phase diagram revealed the existence of the title compound pentanickel tetratin zinc, Ni3.17Sn2.67Zn0.67 [Schmetterer et al. (2012). Intermetallics, doi:10.1016/j.intermet.2011.05.025]. It crystallizes in the Ni5Ga3Ge2 structure type (orthorhombic, Cmcm) and is related to the InNi2 type (hexagonal, P63/mmc) of the neighbouring Ni3Sn2 high-temperature (HT) phase, but is not a superstructure. The crystal structure was determined using single-crystal X-ray diffraction. Its homogeneity range was characterized using electron microprobe analysis. Phase analysis at various temperatures indicated that the phase decomposes between 1073 and 1173 K, where a more extended ternary solid solution of the Ni3Sn2 HT phase was found instead. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Schmetterer, C. Effenberger, H.S. Marker, M.C.J. Flandorfer, H. 2012-02-04 doi:10.1107/S0108270112000455 International Union of Crystallography The crystal structure of Ni5-δSn4Zn (δ ∼0.25) is an ordered representative of the Ni2GaGe prototype exhibiting some vacancies at one Ni site. The relation of building blocks to the NiAs structure type is shown. EN Work on the ternary Ni–Sn–Zn phase diagram revealed the existence of the title compound pentanickel tetratin zinc, Ni3.17Sn2.67Zn0.67 [Schmetterer et al. (2012). Intermetallics, doi:10.1016/j.intermet.2011.05.025]. It crystallizes in the Ni5Ga3Ge2 structure type (orthorhombic, Cmcm) and is related to the InNi2 type (hexagonal, P63/mmc) of the neighbouring Ni3Sn2 high-temperature (HT) phase, but is not a superstructure. The crystal structure was determined using single-crystal X-ray diffraction. Its homogeneity range was characterized using electron microprobe analysis. Phase analysis at various temperatures indicated that the phase decomposes between 1073 and 1173 K, where a more extended ternary solid solution of the Ni3Sn2 HT phase was found instead. text/html Ni5-δSn4Zn (δ ∼ 0.25) from single-crystal dataThis structure is also registered with Fachinformationszentrum (FIZ) Karlsruhe, D-76344 Eggenstein-Leopoldshafen [Germany, FAX: (49) 7247-808-666; e-mail: crysdata@fiz.karlsruhe.de] under the depository number CSD-421611. Information can be obtained on quoting the CSD number, the name of the author(s) and the citation of the paper. text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications inorganic compounds i9 i11 http://scripts.iucr.org/cgi-bin/paper?bi3029 The title phase, first detected in the early 1980s but hitherto unpublished, has been resynthesized and structurally characterized. Unambiguous determination of the chemical composition was not possible by structure analysis alone, but required additional analytical methods. The complex structure shows a close similarity to the structures of two related compounds, one known by the formula Pb1.6In8Bi4S19 and the other being the ternary compound Pb6In10S21. This is despite the fact that the three phases correspond to very different Pb:Bi ratios. A geometric mechanism is described by which the three structures can be transformed into each other, provided that the heavy atoms Pb and Bi are treated as equivalent. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Reis, I. Krämer, V. Seiler, A. Topa, D. Keller, E. 2012-02-04 doi:10.1107/S0108270112001011 International Union of Crystallography The crystal structure of Pb5.0(1)In8.4(1)Bi1.6(1)S20, a compositional variant of a new quaternary sulfide phase, is closely related to the structures of a ternary and another quaternary phase with very different Pb:Bi ratios. EN The title phase, first detected in the early 1980s but hitherto unpublished, has been resynthesized and structurally characterized. Unambiguous determination of the chemical composition was not possible by structure analysis alone, but required additional analytical methods. The complex structure shows a close similarity to the structures of two related compounds, one known by the formula Pb1.6In8Bi4S19 and the other being the ternary compound Pb6In10S21. This is despite the fact that the three phases correspond to very different Pb:Bi ratios. A geometric mechanism is described by which the three structures can be transformed into each other, provided that the heavy atoms Pb and Bi are treated as equivalent. text/html Pb5.0(1)In8.4(1)Bi1.6(1)S20, a new quaternary lead indium bismuth sulfide text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications inorganic compounds i12 i16 http://scripts.iucr.org/cgi-bin/paper?ku3062 The asymmetric unit of the title compound, {[La(C4H5O2)3(H2O)2]·C5H5N5·H2O}n, consists of an LaIII cation, three crotonate (but-2-enoate) anions and two coordinated water molecules forming the neutral complex, completed by an external adenine molecule and one hydration water molecule. The LaO10 coordination polyhedra, connected through the sharing of a single edge, form isolated chains running along the [100] direction. These one-dimensional structures are characterized by two different centrosymmetric La2O2 loops, with La...La distances of 4.5394 (6) and 4.5036 (6) Å. The unbound adenine and water solvent molecules form a highly planar hydrogen-bonded array parallel to (110) (r.m.s. deviation from the mean plane < 0.10 Å) which intersects the isolated La–crotonate chains in a slanted fashion to form an extremely connected hydrogen-bonded three-dimensional structure. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Atria, A.M. Garland, M.T. Baggio, R. 2012-02-04 doi:10.1107/S0108270112002247 International Union of Crystallography The asymmetric unit of the title compound, {[La(C4H5O2)3(H2O)2]·C5H5N5·H2O}n, consists of an LaIII cation, three crotonate (but-2-enoate) anions and two coordinated water molecules forming the neutral complex, completed by an external adenine molecule and one hydration water molecule. The LaO10 coordination polyhedra, connected through the sharing of a single edge, form isolated chains running along the [100] direction. These one-dimensional structures are characterized by two different centrosymmetric La2O2 loops, with La...La distances of 4.5394 (6) and 4.5036 (6) Å. The unbound adenine and water solvent molecules form a highly planar hydrogen-bonded array parallel to (110) (r.m.s. deviation from the mean plane < 0.10 Å) which intersects the isolated La–crotonate chains in a slanted fashion to form an extremely connected hydrogen-bonded three-dimensional structure. EN The asymmetric unit of the title compound, {[La(C4H5O2)3(H2O)2]·C5H5N5·H2O}n, consists of an LaIII cation, three crotonate (but-2-enoate) anions and two coordinated water molecules forming the neutral complex, completed by an external adenine molecule and one hydration water molecule. The LaO10 coordination polyhedra, connected through the sharing of a single edge, form isolated chains running along the [100] direction. These one-dimensional structures are characterized by two different centrosymmetric La2O2 loops, with La...La distances of 4.5394 (6) and 4.5036 (6) Å. The unbound adenine and water solvent molecules form a highly planar hydrogen-bonded array parallel to (110) (r.m.s. deviation from the mean plane < 0.10 Å) which intersects the isolated La–crotonate chains in a slanted fashion to form an extremely connected hydrogen-bonded three-dimensional structure. text/html Poly[[diaquabis(μ2-crotonato-κ3O:O,O′)(crotonato-κ2O,O′)lanthanum(III)] adenine monosolvate monohydrate] text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications metal-organic compounds m53 m56 http://scripts.iucr.org/cgi-bin/paper?fa3269 A novel CdII metal–organic framework, [Cd(C3H2O4)(NH3)]n, was synthesized by liquid diffusion conducted in the presence of ammonia. The CdII atom has seven-coordinate O6N pentagonal–bipyramidal geometry. Six CdII centers are joined by six malonate ligands to form an S6-symmetric [Cd6(malonate)6] metallomacrocycle, which is further extended through a side-on chelating malonate ligand to form a three-dimensional network. Topologically, each CdII center is connected to four others to yield an infinite three-periodic four-coordinated SOD (sodalite) network with point symbol {42·64}. The overall network structure in the crystal is maintained and stabilized by the presence of N—H...O hydrogen bonds. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Yuan, S. Liu, M.-J. Xie, H.-Y. Xu, M.-Z. Sun, D. 2012-02-04 doi:10.1107/S0108270112003277 International Union of Crystallography A novel CdII metal–organic framework, [Cd(C3H2O4)(NH3)]n, was synthesized by liquid diffusion conducted in the presence of ammonia. The CdII atom has seven-coordinate O6N pentagonal–bipyramidal geometry. Six CdII centers are joined by six malonate ligands to form an S6-symmetric [Cd6(malonate)6] metallomacrocycle, which is further extended through a side-on chelating malonate ligand to form a three-dimensional network. Topologically, each CdII center is connected to four others to yield an infinite three-periodic four-coordinated SOD (sodalite) network with point symbol {42·64}. The overall network structure in the crystal is maintained and stabilized by the presence of N—H...O hydrogen bonds. EN A novel CdII metal–organic framework, [Cd(C3H2O4)(NH3)]n, was synthesized by liquid diffusion conducted in the presence of ammonia. The CdII atom has seven-coordinate O6N pentagonal–bipyramidal geometry. Six CdII centers are joined by six malonate ligands to form an S6-symmetric [Cd6(malonate)6] metallomacrocycle, which is further extended through a side-on chelating malonate ligand to form a three-dimensional network. Topologically, each CdII center is connected to four others to yield an infinite three-periodic four-coordinated SOD (sodalite) network with point symbol {42·64}. The overall network structure in the crystal is maintained and stabilized by the presence of N—H...O hydrogen bonds. text/html A novel three-dimensional CdIImetal–organic framework based on [Cd6(malonate)6] metallomacrocycles with zeolite SOD (sodalite) topology: poly[ammine-μ3-malonato-cadmium(II)] text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications metal-organic compounds m57 m60 http://scripts.iucr.org/cgi-bin/paper?bi3033 The structure of the title compound, [U(C14H9N3O2)O2(CH3OH)2]·CH3OH, is the first to be reported for an actinide complex including triazole ligands. The UVI atom exhibits a pentagonal–bipyramidal NO6 coordination environment, involving two axial oxide ligands [U=O = 1.766 (3) and 1.789 (3) Å], four equatorial O atoms [U—O = 2.269 (3)–2.448 (3) Å] from the ligand and the two coordinated methanol molecules, and one equatorial N atom [U—N = 2.513 (4) Å] from the ligand. In the crystal structure, the complex molecules are linked via intermolecular N—H...O and O—H...O hydrogen bonds to form a two-dimensional structure. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Raspertova, I. Doroschuk, R. Khomenko, D. Lampeka, R. 2012-02-04 doi:10.1107/S0108270112003034 International Union of Crystallography The structure of the title compound, [U(C14H9N3O2)O2(CH3OH)2]·CH3OH, is the first to be reported for an actinide complex including triazole ligands. The UVI atom exhibits a pentagonal–bipyramidal NO6 coordination environment, involving two axial oxide ligands [U=O = 1.766 (3) and 1.789 (3) Å], four equatorial O atoms [U—O = 2.269 (3)–2.448 (3) Å] from the ligand and the two coordinated methanol molecules, and one equatorial N atom [U—N = 2.513 (4) Å] from the ligand. In the crystal structure, the complex molecules are linked via intermolecular N—H...O and O—H...O hydrogen bonds to form a two-dimensional structure. EN The structure of the title compound, [U(C14H9N3O2)O2(CH3OH)2]·CH3OH, is the first to be reported for an actinide complex including triazole ligands. The UVI atom exhibits a pentagonal–bipyramidal NO6 coordination environment, involving two axial oxide ligands [U=O = 1.766 (3) and 1.789 (3) Å], four equatorial O atoms [U—O = 2.269 (3)–2.448 (3) Å] from the ligand and the two coordinated methanol molecules, and one equatorial N atom [U—N = 2.513 (4) Å] from the ligand. In the crystal structure, the complex molecules are linked via intermolecular N—H...O and O—H...O hydrogen bonds to form a two-dimensional structure. text/html Bis(methanol-κO)dioxido[3,3′-(1H-1,2,4-triazole-3,5-diyl)diphenolato-κ3O,N4,O′]uranium(VI) methanol monosolvate text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications metal-organic compounds m61 m63 http://scripts.iucr.org/cgi-bin/paper?wq3009 Dimethyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C10H10Cl2N2OS2, (D1), dibenzyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C22H18Cl2N2OS2, (D2), dimethyl (3,4-dichlorobenzoyl)-1-methylcarbonohydrazonodithioate, C11H12Cl2N2OS2, (D3), 3,4-dichloro-N′-(1,3-dithiolan-2-ylidene)-N-methylbenzohydrazide, C11H10Cl2N2OS2, (D4), were synthesized as potential tuberculostatics. Compound (D1) (with two molecules in the asymmetric unit) was the only one showing tuberculostatic activity of the same range as the common drugs isoniazid and pyrazinamide. The molecular structures of the studied compounds depend on the substitution at the N atom adjacent to the carbonyl group. In the case of the unsubstituted derivatives (D1) and (D2), their central frames are generally planar with a twist of the 3,4-dichlorophenyl ring by 30–40°. Until now, coplanarity of the aromatic ring with the (methylene)carbonohydrazone fragment has been considered a prerequisite for tuberculostatic activity. The N-methylated derivatives (D3) and (D4) show an additional twist along the N—C(=O) bond by 20–30° due to the spatial repulsion introduced by the methyl substituent. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Szczesio, M. Olczak, A. Gobis, K. Foks, H. Główka, M.L. 2012-02-04 doi:10.1107/S0108270112001734 International Union of Crystallography Dimethyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C10H10Cl2N2OS2, (D1), dibenzyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C22H18Cl2N2OS2, (D2), dimethyl (3,4-dichlorobenzoyl)-1-methylcarbonohydrazonodithioate, C11H12Cl2N2OS2, (D3), 3,4-dichloro-N′-(1,3-dithiolan-2-ylidene)-N-methylbenzohydrazide, C11H10Cl2N2OS2, (D4), were synthesized as potential tuberculostatics. Compound (D1) (with two molecules in the asymmetric unit) was the only one showing tuberculostatic activity of the same range as the common drugs isoniazid and pyrazinamide. The molecular structures of the studied compounds depend on the substitution at the N atom adjacent to the carbonyl group. In the case of the unsubstituted derivatives (D1) and (D2), their central frames are generally planar with a twist of the 3,4-dichlorophenyl ring by 30–40°. Until now, coplanarity of the aromatic ring with the (methylene)carbonohydrazone fragment has been considered a prerequisite for tuberculostatic activity. The N-methylated derivatives (D3) and (D4) show an additional twist along the N—C(=O) bond by 20–30° due to the spatial repulsion introduced by the methyl substituent. EN Dimethyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C10H10Cl2N2OS2, (D1), dibenzyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate, C22H18Cl2N2OS2, (D2), dimethyl (3,4-dichlorobenzoyl)-1-methylcarbonohydrazonodithioate, C11H12Cl2N2OS2, (D3), 3,4-dichloro-N′-(1,3-dithiolan-2-ylidene)-N-methylbenzohydrazide, C11H10Cl2N2OS2, (D4), were synthesized as potential tuberculostatics. Compound (D1) (with two molecules in the asymmetric unit) was the only one showing tuberculostatic activity of the same range as the common drugs isoniazid and pyrazinamide. The molecular structures of the studied compounds depend on the substitution at the N atom adjacent to the carbonyl group. In the case of the unsubstituted derivatives (D1) and (D2), their central frames are generally planar with a twist of the 3,4-dichlorophenyl ring by 30–40°. Until now, coplanarity of the aromatic ring with the (methylene)carbonohydrazone fragment has been considered a prerequisite for tuberculostatic activity. The N-methylated derivatives (D3) and (D4) show an additional twist along the N—C(=O) bond by 20–30° due to the spatial repulsion introduced by the methyl substituent. text/html Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. IV. Diesters of benzoylcarbonohydrazonodithioic acidFor Part III, see Szczesio et al. (2011). text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications organic compounds o99 o103 http://scripts.iucr.org/cgi-bin/paper?gg3269 The title compound, C48H20F19N4O3P, prepared by the nucleophilic attack of triethyl phosphite on one of the 4-fluoro atoms of 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin, contains a single molecule in the asymmetric unit. The porphyrin unit is almost planar [largest non-H atom deviation = 0.174 (6) Å], and has the planes of the neighbouring benzene rings oriented at angles ranging from 64.3 (2) to 89.6 (3)° relative to the porphyrin core. The P=O group is almost coplanar with the attached benzene ring, subtending an angle of 4.0 (3)°. Several weak supramolecular interactions, namely C—H...π, C—F...π, P=O...π, C—H...(O,F) and F...F contacts, contribute to the crystal packing. Copyright (c) 2012 International Union of Crystallography urn:issn:0108-2701 Pereira, C.F. Fernandes, J.A. Rodrigues, J.M. Vilela, S.M.F. Tomé, J.C. Almeida Paz, F.A. 2012-02-04 doi:10.1107/S0108270112002934 International Union of Crystallography The title compound, C48H20F19N4O3P, prepared by the nucleophilic attack of triethyl phosphite on one of the 4-fluoro atoms of 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin, contains a single molecule in the asymmetric unit. The porphyrin unit is almost planar [largest non-H atom deviation = 0.174 (6) Å], and has the planes of the neighbouring benzene rings oriented at angles ranging from 64.3 (2) to 89.6 (3)° relative to the porphyrin core. The P=O group is almost coplanar with the attached benzene ring, subtending an angle of 4.0 (3)°. Several weak supramolecular interactions, namely C—H...π, C—F...π, P=O...π, C—H...(O,F) and F...F contacts, contribute to the crystal packing. EN The title compound, C48H20F19N4O3P, prepared by the nucleophilic attack of triethyl phosphite on one of the 4-fluoro atoms of 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin, contains a single molecule in the asymmetric unit. The porphyrin unit is almost planar [largest non-H atom deviation = 0.174 (6) Å], and has the planes of the neighbouring benzene rings oriented at angles ranging from 64.3 (2) to 89.6 (3)° relative to the porphyrin core. The P=O group is almost coplanar with the attached benzene ring, subtending an angle of 4.0 (3)°. Several weak supramolecular interactions, namely C—H...π, C—F...π, P=O...π, C—H...(O,F) and F...F contacts, contribute to the crystal packing. text/html 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin text 3 68 2012-02-04 Copyright (c) 2012 International Union of Crystallography Acta Crystallographica Section C: Crystal Structure Communications organic compounds o104 o107