Acta Crystallographica Section C

Crystal Structure Communications

Volume 55, Part 1 (January 1999)

• cif-access (metal-organic compounds)
• cif-access (inorganic compounds)
• cif-access (organic compounds)
• editorial
• inorganic compounds
• metal-organic compounds
• organic compounds
• international union of crystallography

cif-access (metal-organic compounds)

 

A cylindrical macrocycle with two diaza-18-crown-6 macrocycles encapsulating two silver cations

H. Plenio and R. Diodone

Synopsis: In the crystals of -[N:N^';N:N^'-bis(2-chloro-1,3-xylyl)bis(di-aza-18-crown-6)]disilver(I) bis(trifluoromethanesulfonate), each Ag^I ion is coordinated primarily by two N atoms in an almost linear fashion and further coordinated by four weaker contacts to the O atoms of the diaza-18-crown-6 unit.

Formula: [Ag₂(C₄₀H₆₂Cl₂N₄O₈)](CF₃SO₃)₂

cif-access (inorganic compounds)

 

Tricarbonyl[(2,3,6,7-)-2,3-dimethylene-2,3-dihydrofuran]iron(0) at 120K

R. Boese, W. R. Roth, D. Bläser, R. Latz and A. Bäumen

Synopsis: The Fe atom is coordinated to the exocyclic double bonds of the organic ligand and the carbonyl groups in a pentagonal fashion, with the carbonyl groups in a piano-chair conformation. The Fe-C distances correspond generally to those of the butadiene analogue [Mills & Robinson (1963). Acta Cryst. 16, 758-761].

Formula: [Fe(C₆H₆O)(CO)₃]

cif-access (organic compounds)

 

Di--hydroxo-tris(trimethyltin) iodide at 100K

A. S. Saurage, D. R. Billodeaux, R. P. Hammer and F. R. Fronczek

Synopsis: The space group revision of the title compound [Marsh (1997). Acta Cryst. B53, 317-322] is confirmed. The structure is properly described in I4c2 with Z' = 1/2 rather than in Cc with Z' = 2.

Formula: [Sn₃(CH₃)₉(OH)₂]I

 

The relative configuration of a stereoisomer of 1,2,5,6,9,10-hexachlorodecane

G. Frenzen, H. Sippel and M. Coelhan

Synopsis: The crystal structure of (2SR,5RR,6RR,9SR)-1,2,5,6,9,10-hexachlorodecane, prepared by chlorine addition to the double bonds of 1,5,9-decatriene, is presented. The molecule has C₂ symmetry.

Formula: C₁₀H₁₆Cl₆

 

m-Azidobenzenesulfonyl chloride

B. Ziemer and E. Sauer

Synopsis: The title compound is used as a raw material for the esterification of aliphatic and aromatic mono- and polyfunctional alcohols. Mono-, di- and triazido compounds, which are applied, for example, in the process of lithographic structuring of polymers, are prepared in the same way.

Formula: C₆H₄ClN₃O₂S

 

6,7-Dimethyltricyclo[3.2.2.0]non-6-ene at 120 K, a [3.2.2]propellane derivative

R. Boese, W. R. Roth, D. Bläser, R. Latz and A. Bäumen

Synopsis: The title compound belongs to the group of [3.2.2]propellanes. The bond angles inside the cyclobutane and cyclobutene units involving the C1 and C2 atoms of the central bridge are less than 90°.

Formula: C₁₁H₁₆

 

8-Hydroxycedran-9-one

H. Ai, Y.-L. Song and F.-G. Tao

Synopsis: The title compound is found to exist as a dimer in the solid state due to a hydrogen bond between the hydroxy group of one molecule and the carbonyl group of another.

Formula: C₁₅H₂₄O₂

 

1,3,4,6-Tetrathiapentalene-5-spiro-2'-indan-2,1',3'-trione and its 2-thione analogue

K. Ueda, M. Iwamatsu and T. Sugimoto

Synopsis: The molecular structures of the title compounds are similar to each other and suggest almost no electron transfer from the dithiacyclopentene-2-thione or 2-one group to the indandione group.

Formula: C₁₂H₄O₂S₅ and C₁₂H₄O₃S₄

 

A nimesulide intermediate

K. Chandramohan and K. Ravikumar

Synopsis: The two phenyl rings make a dihedral angle of 73.5(1)°, indicating the non-planarity of the molecule. The orientation of the methanesulfonanilide moiety with respect to the phenyl ring is given by the C-S-N-C torsion angle of -69.2(2)°. Molecules are linked into pairs by N-HO hydrogen bonding over an inversion centre.

Formula: C₁₃H₁₃NO₃S

editorial

 

Editorial

S. R. Hall

inorganic compounds

 

Ba₄Ti₁₂O₂₇: Rietveld refinement using X-ray powder diffraction data

A. Currao

Synopsis: The Rietveld refinement of a barium titanate, Ba₄Ti₁₂O₂₇, which is isostructural with Ba₄Al₂Ti₁₀O₂₇ and Ba₄ZnTi₁₁O₂₇, is reported. The structure is rather compact, with narrow channels along the b axis.

Formula: Ba₄Ti₁₂O₂₇

 

Calcium pyroborate, Ca₂B₂O₅

Q.-S. Lin, W.-D. Cheng, J.-T. Chen and J.-S. Huang

Synopsis: Stacked double chains containing Ca1O₇ and Ca2O₆ polyhedra are linked to form a three-dimensional framework by B₂O₅ groups.

Formula: Ca₂B₂O₅

 

The double-anion salts M₃[ZnCl₄]NO₃ (M = K⁺ and NH₄⁺)

R. L. Carter and L. J. Zompa

Synopsis: The isomorphous title compounds are newly discovered double-anion salts containing ZnCl₄^2- and NO₃^- ions. The structure consists of rows of nitrate ions parallel to a, surrounded by cylinders of cations, which in turn are surrounded by concentric cylinders of tetrachlorozincate ions.

Formula: K₃[ZnCl₄]NO₃ and (NH₄)₃[ZnCl₄]NO₃

 

Na₂Mg(SO₄)₂.4H₂O, the Mg end-member of the bloedite-type of mineral

C. Vizcayno and M. T. Garcia-Gonzalez

Synopsis: The bloedite-type title compound consists of parallel layers built up of MgO₂(H₂O)₄ and NaO₄(H₂O)₂ octahedra. Layers are interconnected through SO₄ tetrahedra and hydrogen bonds.

Formula: Na₂Mg(SO₄)₂.4H₂O

 

Cobalt(II) trisodium hexamolybdoperiodate tetradecahydrate

C. Rosu and M. H. Dickman

Synopsis: In the title salt, the anion has the Anderson structure with crystallographic 3m symmetry. The unique cation site is occupied by disordered Na⁺ and Co²⁺ ions. The anions form layers perpendicular to the c axis which are separated by double layers of cations.

Formula: CoNa₃[IMo₆O₂₄].14H₂O

 

Potassium tetrabromoaurate(III)

H. Omrani, R. Welter and R. Vangelisti

Synopsis: The single-crystal structure determination of potassium tetrabromoaurate(III), KAuBr₄, in the centrosymmetric space group P2₁/c is reported. The AuBr₄^- anions are nearly square planar.

Formula: KAuBr₄

 

A powder diffraction study of BaCaGa₄O₈

S.-I. Kubota, H. Yamane and M. Shimada

Synopsis: A powder diffraction study of BaCaGa₄O₈ reveals that GaO₄ tetrahedra are arranged in a derivative structure of tridymite. The type of arrangement of GaO₄ tetrahedra has not been found previously among compounds with the stuffed tridymite structure.

Formula: BaCaGa₄O₈

 

BaNb_4-xTi_xO₆ (x = 0.53)

G. Svensson and L. Eriksson

Synopsis: BaNb_4-xTi_xO₆ is isostructural with BaNb₄O₆, i.e. it contains alternating NbO and perovskite-type single slabs. The NbO slabs can also be described as layers of Nb₆O₁₂ clusters, condensed via corner sharing among the Nb₆ octahedra.

Formula: BaNb_3.47O₆Ti_0.53

metal-organic compounds

 

An adduct of aquadichlorodiphenyltin(IV) and 4,4,8,8-tetrakis(1-pyrazolyl)pyrazabole

D. K. Dey, M. K. Das, K. Chinnakali, H.-K. Fun and I. A. Razak

Formula: [SnCl₂(C₆H₅)₂(H₂O)].C₁₈H₁₈B₂N₁₂

 

Bis(3,5-dimethylpyrazole-N²)bis(thiocyanato-N)cobalt(II) monohydrate

X.-F. Chen, S.-H. Liu, X.-Z. You, H.-K. Fun, K. Chinnakali and I. A. Razak

Formula: [Co(NCS)₂(C₅H₈N₂)₂].H₂O

 

Bis(triethanolamine)strontium(II) bis(2,4-dinitrophenolate)

N. S. Poonia, N. Chhabra, W. S. Sheldrick, G. Hundal, S. Obrai and M. S. Hundal

Formula: [Sr(C₆H₁₅NO₃)₂](C₆H₃N₂O₅)₂

 

(2,5,8,11,14-Pentaoxapentadecane-⁵O)bis(2,4,6-trinitrophenolato-O¹,O²)calcium(II)

N. S. Poonia, G. Hundal, S. Obrai and M. S. Hundal

Formula: [Ca(C₆H₂N₃O₇)₂(C₁₀H₂₂O₅)]

 

The [Ru₃(CO)₁₁]^2- dianion

J. Liu, E. P. Boyd and S. G. Shore

Formula: (C₁₉H₁₈P)₂[Ru₃(CO)₁₁].CH₂Cl₂

 

[PPh₄]₂[Pd{Se₂C₂(COOCH₃)₂}₂]

C. C. McLauchlan and J. A. Ibers

Formula: (C₂₄H₂₀P)₂[Pd(C₆H₆O₄Se₂)₂]

 

trans-Dichloro(hemiporphyrazinato)tin(IV)

P. J. Farris, J. T. Jacobs, M. P. Okonczac, W. S. Durfee and B. C. Noll

Formula: [SnCl₂(C₂₆H₁₄N₈)]

 

1,1'-Diiodo-3,3'-bis(trimethylsilyl)ferrocene

D. A. Foucher, A. J. Lough and P. Park

Formula: [Fe(C₈H₁₂ISi)₂]

 

Hexaaquametal(II) 4-styrenesulfonates of manganese, cobalt and nickel

M. A. Leonard, P. J. Squattrito and S. N. Dubey

Formula: [Mn(H₂O)₆](C₈H₇SO₃)₂, [Co(H₂O)₆](C₈H₇SO₃)₂ and [Ni(H₂O)₆](C₈H₇SO₃)₂

 

[1,5-Bis(2-pyridylmethyl-N)-1,5-diazacyclooctane-N,N']chloronickel(II) perchlorate

X.-H. Bu, Y.-Y. Fang, Z.-L. Shang, R.-H. Zhang, H.-P. Zhu and Q.-T. Liu

Formula: [NiCl(C₁₈H₂₄N₄)]ClO₄

 

[1,4,7-Tris(3-tert-butyl-5-methyl-2-hydroxybenzyl)-1,4,7-triazacyclononanato-N,N',N'',O,O',O'']chromium(III)

L. L. Martin, M. R. Taylor and B. Wu

Formula: [Cr(C₄₂H₆₀N₃O₃)]

 

Cobalt(II) complexes of piperazine and derivatives: 1-methylpiperazin-4-ium trichloro(1-methylpiperazine-N⁴)cobaltate(II)

A. Marzotto, D. A. Clemente and G. Valle

Formula: (C₅H₁₃N₂)[CoCl₃(C₅H₁₂N₂)]

 

[N-Salicyl-N,N-bis(salicylidenenitriloethyl)amino]iron(III) acetonitrile solvate

L. He, Q.-F. Shi, S.-H. Gou, M. Qian and C.-Y. Duan

Formula: [Fe(C₂₅H₂₄N₃O₃)].C₂H₃N

 

Molybdenum-tetracarbonyl complexes with Schiff base ligands

A. Mentes, J. Fawcett, R. D. W. Kemmitt and D. R. Russell

Formula: [Mo(C₈H₁₀N₂)(CO)₄] and [Mo(C₁₃H₁₂N₂)(CO)₄]

 

Aquatetrakis[(4-chlorobenzoato)(₃-2-dimethylaminoethanolato)copper(II)] hydrate

U. Turpeinen, R. Hämälänen and I. Mutikainen

Formula: [Cu₄(C₇H₄ClO₂)₄(C₄H₁₀NO)₄(H₂O)].H₂O

 

Polymeric aqua(N-ethylurea-O)(N-pyruvidene--alaninato-O,N,O')copper(II)

S. A. Warda

Formula: [Cu(C₆H₇NO₅)(C₃H₈N₂O)(H₂O)]

 

Micacocidin A

H. Nakai, S. Kobayashi, M. Ozaki, Y. Hayase and R. Takeda

Formula: [Zn(C₂₇H₃₇N₃O₄S₃)]

 

Oxonium -{N,N'-bis[2(S)-pyrrolidinylmethyl]ethane-1,2-diamine}-cis--dichlorocobalt(III) dichloride dihydrate

J. H. Jeong, D. Y. Kim, D. J. Lee, B. W. Lee and M. K. Doh

Formula: (H₃O)[CoCl₂(C₁₂H₂₆N₄)]Cl₂.2H₂O

 

A new polymorph of a carbonyliron complex from tetraphenylhexapentaene: bis(₃,²,²-diphenylallenylidene)octacarbonyltriiron

J. Zachara and A. Zimniak

Formula: [Fe₃(C₁₅H₁₀)₂(CO)₈]

 

trans-Bromodicarbonyl(⁵-cyclopentadienyl)(2,3,5,6-tetrafluorophenyl)rhenium(III)

M. T. Garland, R. F. Baggio, A. H. Klahn and B. Oëlckers

Formula: [ReBr(C₅H₅)(C₆HF₄)(CO)₂]

 

A cylindrical macrocycle with two caesium cations sandwiched between two diaza-18-crown-6 macrocycles

H. Plenio and J. Hermann

Formula: [Cs₂(C₂F₆O₆S₂)₂(C₄₀H₆₂F₂N₄O₈)]

 

Bis(terpyridine)ruthenium(II) bis(hexafluorophosphate) diacetonitrile solvate

K. Lashgari, M. Kritikos, R. Norrestam and T. Norrby

Formula: [Ru(C₁₅H₁₁N₃)₂](PF₆)₂.2C₂H₃N

 

trans-Carbonylchlorobis(tri-p-tolylphosphine)rhodium(I)

S. Otto, S. N. Mzamane and A. Roodt

Formula: [RhCl(C₂₁H₂₁P)₂(CO)]

organic compounds

 

Indaconitine 0.5-acetonitrile solvate

M. Parvez, W. Gul, S. Anwar, G. A. Miana, Atta-ur-Rahman and M. I. Choudhary

Formula: C₃₄H₄₇NO₁₀.0.5C₂H₃N

 

Pseudaconitine

M. Parvez, W. Gul, Atta-ur-Rahman, M. I. Choudhary, A. Nasreen and N. Fatima

Formula: C₃₆H₅₁NO₁₂

 

Gliclazide

M. Parvez, M. S. Arayne, M. K. Zaman and N. Sultana

Formula: C₁₅H₂₁N₃O₃S

 

N-H(indole) intermolecular interactions in 3,3'-benzylidenediindole

R. Krishna, D. Velmurugan, G. Babu and P. T. Perumal

Formula: C₂₃H₁₈N₂

 

tert-Butoxycarbonyl-L-leucyl-L-threoninamide

S. Banumathi, D. Velmurugan, E. Subramanian, N. Ashish and R. Kishore

Formula: C₁₅H₂₉N₃O₅

 

Dineopentylprehnitene (1,2,3,4-tetramethyl-5,6-dineopentylbenzene) at 296 and 223K

R. E. Gerkin

Formula: C₂₀H₃₄

 

6,6'-Dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dimethanol

A. J. Dobson and R. E. Gerkin

Formula: C₂₀H₂₆O₄

 

Hydrogen bonding in [(1R*,7aS*)-hexahydro-5-oxo-1H-pyrrolizinyl-1-yl]acetic acid

R. E. Gerkin

Formula: C₉H₁₃NO₃

 

2-Aminopyrimidine-terephthalic acid (1:1) complex

S. Goswami, A. K. Mahapatra, K. Ghosh, G. D. Nigam, K. Chinnakali and H.-K. Fun

Formula: C₄H₅N₃.C₈H₆O₄

 

o-Chlorobenzaldehyde nicotinoylhydrazone dihydrate

Z.-L. Lu, B.-S. Kang, H.-K. Fun, I. A. Razak and K. Chinnakali

Formula: C₁₃H₁₀ClN₃O.2H₂O

 

4-Methyl-7,7a,13a,14-tetrahydrobenzo[e]pyrano[2',3':5,6]naphtho[2,3-b][1,4]dioxin-2-one

K. Chinnakali, H.-K. Fun, K. Sriraghavan, V. T. Ramakrishnan and I. A. Razak

Formula: C₂₀H₁₆O₄

 

4-Amino-3-methyl-1,2,4-triazole-5-thione derivative of p-nitrophenylaldehyde

Y.-F. Liu, S. Chantrapromma, S. Shanmuga Sundara Raj, H.-K. Fun, Y.-H. Zhang, F.-X. Xie, Y.-P. Tian and S.-S. Ni

Formula: C₁₀H₉N₅O₂S

 

2-Hydroxy-5-methyl-3-(morpholinomethyl)benzaldehyde, (I), and 4,4'-dimethyl-6,6'-bis(morpholinomethyl)-2,2'-(ethylenedinitrilodimethylidyne)diphenol, (II)

S. Shanmuga Sundara Raj, R. Thirumurugan, G. Shanmugam, H.-K. Fun, J. Manonmani and M. Kandaswamy

Formula: C₁₃H₁₇NO₃ and C₂₈H₃₈N₄O₄

 

5-Benzoyl-1-ethyl-4-phenyl-1H-pyrimidin-2-one

S. Öztürk, M. Akkurt, I. A. Razak, H.-K. Fun and I. Yildirim

Formula: C₁₉H₁₆N₂O₂

 

N,N'-(4,5-Dichloro-o-phenylene)bis(4-tert-butylpyridine-2-carboxamide)

H.-K. Fun, K. Chinnakali, I. A. Razak, Z. Shen, J.-L. Zuo and X.-Z. You

Formula: C₂₆H₂₈Cl₂N₄O₂

 

1-Isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid

S. Deepthi, V. Pattabhi and K. Nagarajan

Formula: C₁₇H₂₅NO₃

 

1,3-Bis(3-nitrophenyl)triazene

D.-C. Zhang, Z.-H. Fei, T.-Z. Zhang, Y.-Q. Zhang and K.-B. Yu

Formula: C₁₂H₉N₅O₄

 

25,27-Dihydroxyethoxy-26,28-dipropoxy-tert-butylcalix[4]arene

M. Nissinen, P. Parzuchowski, V. Böhmer, G. Rokicki and K. Rissanen

Formula: C₅₄H₇₆O₆

 

Interaction between an oxygen and an alkynyl-carbon atom in 1-(2-nitrophenyl)-4-phenylbutadiyne

H. S. Bengaard, S. Larsen, H. O. Sørensen, K. J. Robinson and J. D. Wallis

Formula: C₁₆H₉NO₂

 

1,3,5-Tris(cyanomethyl)-2,4,6-triethylbenzene

C. Walsdorff, K.-M. Park, J. Oh and K. Kim

Formula: C₁₈H₂₁N₃

 

2,2'-Biphenyl (cyclohexylamino)phosphonate: a hydrogen-bonded dimer

C. Muthiah and K. C. Kumara Swamy

Formula: C₁₈H₂₀NO₃P

 

Scalarolide and scalarin, sesterterpenes from Cacospongia and Ircinia sponges

R. C. Cambie, C. E. F. Rickard, P. S. Rutledge and X.-S. Yang

Formula: C₂₅H₃₈O₃ and C₂₇H₄₀O₅.CH₄O

 

9-Acetonyl-3-ethylidene-1,2,3,4-tetrahydrospiro[carbazole-1,2'-[1,3]dithiolan]-4-one

T. Hökelek, S. Patir and N. Uludaug

Formula: C₁₈H₁₉NO₂S₂

 

4-(2,5-Di-tert-butylphenylnitrilomethylidyne)-2-methoxyphenol

Y. Elerman, A. Elmali, E. Kendi and S. Özbey

Formula: C₂₂H₂₉NO₂

 

2-(2-Pyrrolyl)-1,3-benzothiazole

N. Davidovic, D. Matkovic-Calogovic, Z. Popovic and L. Fiser-Jakic

Formula: C₁₁H₈N₂S

 

Diastereomeric complexes of 1,1'-binaphthyl-2,2'-diol and (R,R)-1,2-cyclohexanediamine

S. Fukushima, H. Hosomi, S. Ohba and M. Kawashima

Formula: C₂₀H₁₄O₂.C₆H₁₄N₂.C₇H₈ and C₂₀H₁₄O₂.C₆H₁₄N₂

 

1,3-Diamino-5-ammonio-1,3,5-trideoxy-cis-inositol iodide

G. J. Reiß, K. Hegetschweiler and J. Sander

Formula: C₆H₁₆N₃O₃⁺.I^-

 

Intramolecular N-HO, intermolecular O-HO, C-HO and Csp³-H_arene interactions in (2S)-2-{[(2R)-2-hydroxy-2-phenylethanoyl]amino}-4-methylpentanoic acid

J. P. Dalton, J. F. Gallagher, P. T. M. Penny and M. O'Donohue

Formula: C₁₄H₁₉NO₄

 

1-Phenyltetrazole

T. Matsunaga, Y. Ohno, Y. Akutsu, M. Arai, M. Tamura and M. Iida

Formula: C₇H₆N₄

 

Metal-free phthalocyanine

S. Matsumoto, K. Matsuhama and J. Mizuguchi

Formula: C₃₂H₁₈N₈

international union of crystallography

 

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