Acta Crystallographica Section C

Crystal Structure Communications

Volume 53, Part 6 (June 1997)

Cover illustration: 6-L-Alanineferrirubin, a Ferrichrome-type Siderophore from the Fungus Aspergillus ochraceous, see Hossain, Jalal and van der Helm, pages 716-718. Displacement ellipsoids are shown at the 50% probability level and H atoms and water molecules have been omitted for clarity.

• cif-access (metal-organic compounds)
• cif-access (organic compounds)
• inorganic compounds
• metal-organic compounds
• organic compounds
• addenda and errata

cif-access (metal-organic compounds)

 

trans-Dibromobis(triphenylphosphine)palladium(II) Tetrahydrofuran Solvate and trans-Dichlorobis(triphenylphosphine)palladium(II) Bis(chloroform) Solvate

J. L. Stark and K. H. Whitmire

Formula: [PdBr₂(C₁₈H₁₅P)₂].C₄H₈O and [PdCl₂(C₁₈H₁₅P)₂].2CHCl₃

cif-access (organic compounds)

 

4,5,6,7,8,9-Hexamethoxyindeno[1,2,3-ij]isoquinoline

G. Scherowsky, E. Frackowiak and D. Adam

Formula: C₂₁H₂₁NO₆

[2-(tert-Butyldimethylsilyl)phenyl]diphenyl(2,2,4,4-tetramethylpent-3-yloxy)silane and its Disilane Precursor, 1-tert-Butyl-1,1-dimethyl-2,2,2-triphenyldisilane

W. J. Leigh, E. C. Kroll, N. P. Toltl and J. F. Britten

Formula: C₃₃H₄₈OSi₂ and C₂₄H₃₀Si₂

inorganic compounds

 

The Spinels CuCr₂O₄ and CuRh₂O₄

W. A. Dollase and H. St. C. O'Neill

Synopsis: Rietveld refinement of X-ray powder data shows that these Jahn-Teller spinels contain flattened CuO₄ tetrahedra and regular CrO₆ or RhO₆ octahedra.

Formula: CuCr₂O₄ and CuRh₂O₄

 

Pentaamminechlorocobalt(III) Hydroxotetranitronitrosylruthenate(III)

V. K. Belsky and V. N. Kokunova

Synopsis: The structure of [CoCl(NH₃)₅][Ru(NO₂)₄(OH)(NO)] consists of octahedral [CoCl(NH₃)₅]²⁺ and [Ru(NO₂)₄(OH)(NO)]^2- ions held together via a three-dimensional network of inter- molecular O-HO, N-HO and N-HCl hydrogen bonds.

Formula: [CoCl(NH₃)₅][Ru(NO₂)₄(OH)(NO)]

 

Hexaamminecobalt(III) Thiosulfate Chloride Monohydrate

A. N. Sobolev and B. N. Figgis

Synopsis: The structure of [Co(NH₃)₆](S₂O₃)Cl.H₂O consists of discrete ions and water molecules of hydration linked by weak hydrogen bonds and interionic contacts.

Formula: [Co(NH₃)₆](S₂O₃)Cl.H₂O

 

A Three-Dimensional Iodo-Bridged Mixed-Valence Gold(I, III) Compound, Cs₂Au^IAu^IIII₆

N. Matsushita, H. Kitagawa and N. Kojima

Synopsis: Cs₂Au₂I₆ has a distorted perovskite structure, isomorphous with the Wells salt Cs₂Au₂Cl₆. The interatomic distances in Cs₂Au₂I₆ show that the mixed-valence state of the iodide is not the same as that of the chloride.

Formula: Cs₂Au₂I₆

 

A New Acid Selenite: Mg(HSeO₃)₂

K. Boldt, B. Engelen and K. Unterderweide

Synopsis: Mg(HSeO₃)₂ contains MgO₆ octahedra and strongly hydrogen-bonded dimers of trigonal pyramidal SeO₂OH^- ions in an NaCl-like arrangement.

Formula: Mg(HSeO₃)₂

 

SmMo₈O₁₄

J. Tortelier and P. Gougeon

Synopsis: SmMo₈O₁₄ is isostructural with NdMo₈O₁₄. The structure contains cis-edge-sharing bi-face-capped octahedral Mo₈ clusters arranged in layers. The O-atom framework is derived from the close-packing layer sequence ABAC. The Sm³⁺ ions are surrounded by 12 O atoms forming a distorted cuboctahedron.

Formula: SmMo₈O₁₄

metal-organic compounds

 

Aqua(ethylenediamine-N,N'-diacetato-O,O')oxovanadium(IV)

K. Kanamori, K. Ino and K.-I. Okamoto

Formula: [VO(C₆H₁₀N₂O₄)(H₂O)]

 

Sodium (N-Ethylethylenediamine-N,N',N'-triacetato)oxovanadium(IV) Trihydrate

K. Kanamori, K. Miyazaki and K.-I. Okamoto

Formula: Na[VO(C₁₀H₁₅N₂O₆)].3H₂O

 

Clemizole Tetrachlorocuprate(II) and Clemizole Tetrachlorocobaltate(II)

M. Parvez and A. P. Sabir

Formula: (C₁₉H₂₂ClN₃)[CuCl₄] and (C₁₉H₂₂ClN₃)[CoCl₄]

 

Chloropyramine Tetrachlorocuprate(II)

M. Parvez and A. P. Sabir

Formula: (C₁₆H₂₂ClN₃)[CuCl₄]

 

Triprolidine Tetrachlorocuprate(II)

M. Parvez and A. P. Sabir

Formula: (C₁₉H₂₄N₂)[CuCl₄]

 

trans-[2,3-Bis(methylthio)hexane-S,S']dichlorozinc(II), trans-[1,2-Bis(methylthio)cyclohexane-S,S']dichlorozinc(II) and cis-[5,6-Bis(methylthio)-1,3-cycloheptadiene-S,S']dichlorozinc(II)

M. Parvez, S. T. E. Mesher and P. D. Clark

Formula: [ZnCl₂(C₈H₁₈S₂)], [ZnCl₂(C₈H₁₆S₂)] and [ZnCl₂(C₉H₁₄S₂)]

 

9,12-Dibromo-3,3-bis(triphenylphosphine-P)-1,2-dicarba-3-hydrido-3-rhoda-closo-dodecaborane-Dichloromethane (1/1)

P. A. McEneaney, T. R. Spalding, P. R. Meehan and G. Ferguson

Formula: [RhH(C₂B₉H₉Br₂)(C₁₈H₁₅P)₂].CH₂Cl₂

 

cis-and trans-Diisothiocyanato(1,4,8,11-tetraazacyclotetradecane)chromium(III) Perchlorate

D. A. Friesen, J. W. Quail, W. L. Waltz and R. E. Nashiem

Formula: cis- and trans-[Cr(NCS)₂(C₁₀H₂₄N₄)](ClO₄)

 

Tris(N,N-diethyldithiocarbamato-S,S')vanadium(III)

H.-P. Zhu, Y.-H. Deng, X.-Y. Huang, C.-N. Chen and Q.-T. Liu

Formula: [V(C₅H₁₀NS₂)₃]

 

A Cycloboronated Nickelaundecaborane: [(PhCOS)₂NiB₁₀H₈(PPh₃)]

J.-M. Dou, C.-H. Hu, H.-J. Yao, W. Li, R.-S. Jin and P.-J. Zheng

Formula: C₃₂H₃₃B₁₀NiO₂PS₂

 

ortho-Cycloboronation of a Thiobenzoate Cluster: [(PPh₃)(PhC₁₀H₁₀].0.5C₆H₁₄

C.-H. Hu, J.-M. Dou, H.-J. Yao, W. Li, R.-S. Jin and P.-J. Zheng

Formula: C₃₂H₃₅B₁₀NiO₂PS₂.0.5C₆H₁₄

 

A (4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer

S. A. Warda

Formula: [Cu(C₉H₇NO₃)(C₇H₉N)]₄

 

Cyclopentadienylcaesium by High-Resolution X-ray Powder Diffraction

R. E. Dinnebier, F. Olbrich and G. M. Bendele

Formula: [Cs(C₅H₅)]

 

Tris(ethylenediamine-N,N')zinc(II) Dinitrate

D. Neill, M. J. Riley and C. H. L. Kennard

Formula: [Zn(C₂H₈N₂)₃](NO₃)₂

 

trans-Bis(cyanamidonitrato-N:O)bis(imidazole-N³)copper(II), [Cu(CN₃O₂)₂(C₃H₄N₂)₂]

J. Kozísek, J. García Díaz, M. Hvastijová and L. Jäger

Formula: [Cu(CN₃O₂)₂(C₃H₄N₂)₂]

 

-Tris(1,10-phenanthroline-N,N')ruthenium(II) Bis(hexafluorophosphate)-Acetonitrile-Diethyl Ether (1/1/0.5)

D. J. Maloney and F. M. MacDonnell

Formula: [Ru(C₁₂H₈N₂)₃](PF₆)₂.CH₃CN.0.5C₄H₁₀O

 

Bis(di-2-pyridylmethanediol-N,N')palladium(II) Dichloride Tetrahydrate and Dichloro(di-2-pyridylmethanediol-N,N')gold(III) Chloride

S. O. Sommerer, A. J. Jircitano, B. L. Westcott, K. A. Abboud and J. A. Krause Bauer

Formula: [Pd(C₁₁H₁₀N₂O₂)₂]Cl₂.4H₂O and [Au(C₁₁H₁₀N₂O₂)Cl₂]Cl

 

Bis(-allyl-6,7-dihydrohimachalene)-,-dichlorodipalladium

L. El Firdoussi, S. Allaoud, A. Karim, A. F. Barrero, M. Quirós, Y. Castanet and A. Mortreux

Formula: [Pd₂Cl₂(C₁₅H₂₅)₂]

 

A Five-Coordinated Monomer of Chloro[N,N'-(di-2-hydroxy-1-naphthylidene)-1,2-diaminobenzene]iron(III)

Y. Elerman, M. Kabak and D. Ülkü

Formula: [FeCl(C₂₈H₁₈N₂O₂)].C₄H₈O₂

 

Tetrakis(-2-biphenylcarboxylato-O:O')bis[chlororhenium(III)] Bis(dichloromethane) Solvate

F. A. Cotton, L. M. Daniels, J. Lu and T. Ren

Formula: [Re₂Cl₂(C₁₃H₉O₂)₄].2CH₂Cl₂

 

6-L-Alanineferrirubin, a Ferrichrome-type Siderophore from the Fungus Aspergillus ochraceous

M. B. Hossain, M. A. F. Jalal and D. van der Helm

Formula: [Fe(C₄₁H₆₄N₉O₁₆)].14H₂O

 

Potassium 3-Dithiocarboxy-3-aza-5-aminopentanoate Dihydrate

B. Prelesnik, K. Andjelkovic, Z. Markovic, T. Sabo and S. Trifunovic

Formula: K⁺.C₅H₉N₂O₂S₂^-.2H₂O

 

2-(Ferrocenylmethyl)-6-methoxy-3-methylbenzonitrile and 10-(Ferrocenylmethyl)phenanthrene-9-carbonitrile

H. Zhang, Y. Lu and E. Biehl

Formula: [Fe(C₅H₅)(C₁₅H₁₄NO)] and [Fe(C₅H₅)(C₂₁H₁₄N)]

 

Dichlorobis(1,10-phenanthroline-N,N')cobalt(II)-Acetonitrile (1/1.5)

A. Hazell, J. McGinley and C. J. McKenzie

Formula: [CoCl₂(C₁₂H₈N₂)₂].1.5CH₃CN

 

Bis(propionato-O)[5,10,15,20-tetra(p-chlorophenyl)porphyrinato-⁴N]tin(IV) Dichloromethane Solvate

W. J. Belcher, P. J. Brothers and C. E. F. Rickard

Formula: [Sn(C₄₄H₂₄Cl₄N₄)(C₃H₅O₂)₂].CH₂Cl₂

 

(2,2'-Bipyridine-N,N')(-thiosulfato)cadmium(II)

S. Baggio, M. I. Pardo, R. Baggio and M. T. Garland

Formula: [Cd(S₂O₃)(C₁₀H₈N₂)]

organic compounds

 

L-Histidylglycinium Chloride, C₈H₁₃N₄O₃⁺.Cl^-

Th. Steiner

Formula: C₈H₁₃N₄O₃⁺.Cl^-

 

9-Propylidenehydrazino-10-acridinium Thiocyanate at 173K

A. Linden, J. Guspanová, J. Bernát and P. Kristian

Formula: C₁₆H₁₆N₃⁺.SCN^-

 

2,3-Dihydro-5-hydroxy-6,7-dimethoxy-2-phenyl-4H-1-benzopyran-4-one (Onysilin)

K. Chantrapromma, V. Seechamnanturakit, C. Ponglimanont, C. Pakawatchai, H.-K. Fun and K. Sivakumar

Formula: C₁₇H₁₆O₅

 

Cyclic Water Pentamers in L-Leucyl-L-alanine Tetrahydrate

C. H. Görbitz

Formula: C₉H₁₈N₂O₃.4H₂O

 

5,7-Dichlorokynurenic Acid Hydrate, an Antagonist for the Glycine Binding Site on the NMDA Receptor

M. Kubicki, H. A. R. Bassyouni and P. W. Codding

Formula: C₁₀H₅Cl₂NO₃.H₂O

 

2,3-Di-O-benzoyl-1-O-p-nitrophenyl-6-O-pivaloyl-4-O-(3',4',6'-tri-O-acetyl-2'-deoxy-2'-N-phthalimido--D-1'-glucopyranosyl)--D-glucopyranose

K. A. Abboud, S. S. Toporek and B. A. Horenstein

Formula: C₅₁H₅₀N₂O₂₀

 

N,N-Diacetyl-2,5-dimethyl-6-nitroaniline

A. R. Kennedy and A. I. Khalaf

Formula: C₁₂H₁₄N₂O₄

 

4-Cyclohexanespiro{3-[2-methoxy-2-(2,6-dimethoxyphenyl)ethenyl]oxetan-2-one

A. R. Kennedy, W. J. Kerr and S. McKendry

Formula: C₁₉H₂₄O₅

 

meso-3,3'-Bi(1,2,4-trithiacyclohex-5-enyl)

T. Shimizu, K. Iwata, M. Kondo, S. Kitagawa and N. Kamigata

Formula: C₆H₆S₆

 

2,5-Diaziridinyl-3-phenyl-p-benzoquinone

R. H. J. Hargreaves, S. P. Mayalarp, J. Butler, M. Lee and W. T. Pennington

Formula: C₁₆H₁₄N₂O₂

 

Benzyltrimethylammonium Tetramethoxoborate

W. Clegg, R. J. Errington and C. J. Carmalt

Formula: C₁₀H₁₆N⁺.C₄H₁₂BO₄^-

 

(2R,3R,4S)-3-(tert-Butyldiphenylsiloxy)-4-hydroxy-3-methylhex-5-ene-1,2-diyl Diacetate

K. Lewinski

Formula: C₂₇H₃₆O₆Si

 

Two Dolabrane-type Diterpenoids

A. M. Damas, A. Kijjoa and M. Pinto

Formula: C₁₉H₃₀O₅ and C₁₉H₃₁ClO₄

 

5-Methylthiophene-2-carboxaldehyde 4-Nitrophenylhydrazone-Water (1/1)

M. S. Wong, V. Gramlich, F. Pan, C. Bosshard and P. Günter

Formula: C₁₂H₁₁N₃O₂S.H₂O

 

Planar Chirality in 2,2-Diphenyl-1,3,6,9-tetraoxacycloundecane

H. Tamura, S. Ueno, K. Ogawa, T. Nagai and T. Oshima

Formula: C₁₉H₂₂O₄

 

The Antifungal Agent 1-[2-(4-Chlorobenzylamino)benzyl]-1H-imidazole

A. Ettorre, M. Biava, R. Fioravanti and G. C. Porretta

Formula: C₁₇H₁₆ClN₃

 

Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug

S. Murugesan and P. T. Muthiah

Formula: C₁₄H₁₉N₄O₃⁺.NO₃^-

 

1-(2-Fluorophenyl)-and 1-(3-Fluorophenyl)-1H,3H-thiazolo[3,4-a]benzimidazole

G. Bruno, S. Grasso, P. Monforte, F. Nicoló and R. Scopelliti

Formula: Two isomers of C₁₅H₁₁FN₂S

 

7,8-Bis(pyridinium-2-ylthio)-7,8-dicarba-nido-undecaborate Trifluoromethanesulfonate

P. G. Jones, O. Crespo, M. C. Gimeno and A. Laguna

Formula: C₁₂H₂₀B₉N₂S₂⁺.CF₃SO₃^-

 

1,8-Bis(hydroxymethyl)anthracene

W. D. Aumiller and R. E. Gerkin

Formula: C₁₆H₁₄O₂

 

4-Hydroxy-6-methoxy-9-phenylsulfonylcarbazol-3-yl Methyl Ketone

L. Govindasamy, D. Velmurugan, K. Ravikumar and A. K. Mohanakrishnan

Formula: C₂₁H₁₇NO₅S

 

A Tricyclic Phosphorus(V)-Hydrazine System with Twist Conformation of the Central Heterocycle

U. Engelhardt and M. Rosefid

Formula: C₁₅H₂₁N₄O₂PS

 

3,4-Dimethoxybenzaldehyde Isonicotinoylhydrazone

W. Chen, X. Zhang, B. Shan and X. You

Formula: C₁₅H₁₅N₃O₃

 

Methylxanthines. I. Anhydrous Theophylline

Y. Ebisuzaki, P. D. Boyle and J. A. Smith

Formula: C₇H₈N₄O₂

 

Dicyclohexylammonium (N,N-Dicyclohexylthiocarbamoylthio)acetate

S. W. Ng

Formula: C₁₂H₂₄N⁺.C₁₅H₂₄NO₂S₂^-

 

Polysulfonylamines. LXXXII. Oxalyl Chloride Dimesylamide

J. Dalluhn, D. Henschel, A. Blaschette and P. G. Jones

Formula: C₄H₆ClNO₆S₂

 

2,4,6-Tris(diazo)cyclohexane-1,3,5-trione

P. G. Jones, B. Ahrens, T. Höpfner and H. Hopf

Formula: C₆N₆O₃

 

2,13-Dithia[3]orthocyclo[3](2,3)naphthalenophane

P. G. Jones and P. Kus

Formula: C₂₀H₁₈S₂

 

Thieno[2,3-c]pyridine, the First Structure of a Thienopyridine

H. Nerenz, W. Grahn and P. G. Jones

Formula: C₇H₅NS

 

Methylhexamethylenetetramine Fluoride Tetrahydrate, MeHMTAF.4H₂O

D. J. Nightingale, L. Cronin and J. H. Clark

Formula: C₇H₁₅N₄⁺.F^-.4H₂O

 

2-[(2-Iodophenyl)iminomethyl]phenol

A. Elmali and Y. Elerman

Formula: C₁₃H₁₀INO

 

3-Phenylsulfonyl-3-(2-propenyl)chroman-4-one

D. Sriram, S. Srinivasan and K. C. Santhosh

Formula: C₁₈H₁₆O₄S

 

Two Monoclinic Forms of Diclofenac Acid

C. Castellari and S. Ottani

Formula: Two isomers of C₁₄H₁₁Cl₂NO₂

 

N-(2,3,5,6-Tetrachloropyrid-4-yl)cinnamide

W. Clegg, M. R. J. Elsegood, R. F. W. Jackson, J. L. Fraser and L. J. Emsden

Formula: C₁₄H₈Cl₄N₂O

 

10H⁺-2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione Picrate Hydrate (1/1/1)

G. Hundal, S. Kumar, M. S. Hundal, H. Singh, J. Sanz-Aparicio and M. Martinez-Ripoll

Formula: C₁₄H₂₀N₃O₄⁺.C₆H₂N₃O₇^-.H₂O

 

1-(1,3-Benzothiazol-2-yl)-2-(2-bromo-5-nitrophenyl)ethanone

T. Ruiwu, C. L. Barnes, O. Cox, W. J. Hernàndez, D. Cardona and S. D. Huang

Formula: C₁₅H₉BrN₂O₃S

 

A 1:1 Deoxycholic Acid-Salicylic Acid Complex

S. Limmatvapirat, K. Yamaguchi, E. Yonemochi, T. Oguchi and K. Yamamoto

Formula: C₇H₆O₃.C₂₄H₄₀O₄

 

Guanidinium Hydrogen Squarate

T. Kolev, H. Preut, P. Bleckmann and V. Radomirska

Formula: CH₆N₃⁺.C₄HO₄^-

 

-Formylphenylacetonitrile in the Solid State at 220K

I. C. Clelland, H. McNab and S. Parsons

Formula: C₉H₇NO

 

N-Methylbenzothiazole-2(3H)-selone, C₈H₇NSSe

S. Husebye, S. V. Lindeman and M. D. Rudd

Formula: C₈H₇NSSe

 

p-Nitrophenyl -D-Mannopyranoside Ethanol Solvate

B. Agianian, A. Perrakis, P. N. Kanellopoulos, B. Sheldrick and S. J. Hamodrakas

Formula: C₁₂H₁₅NO₈.C₂H₆O

 

A Clerodane Diterpene with Antibacterial Activity from Ajuga lupulina

H. Chen, R.-X. Tan, Z.-L. Liu, C.-Y. Zhao and J. Sun

Formula: C₃₀H₄₆O₁₁

 

4,6,10,12-Tetraphenyl-7,9-dioxa-1,3-dithiacyclododecane

J. Llorca, E. Molins, A. Flores-Vela, S. Cruz-Sánchez and E. Juaristi

Formula: C₃₂H₃₂O₂S₂

 

N-Methylmorpholinium Chloride

M. M. Turnbull

Formula: C₅H₁₂NO⁺.Cl^-

 

1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3H]phenanthr[9,10-b][1,4]oxazine) and 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3H]naphth[2,1-b][1,4]oxazine)

X. Sun, Y. Liang, M. Fan, E. T. Knobbe and E. M. Holt

Formula: C₂₄H₁₈N₂OS and C₂₀H₁₆N₂OS

 

3-(Benzo[b]thien-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-Oxide

J. F. Gallagher, G. Ferguson and W. G. Brouwer

Formula: C₁₁H₉NO₂S₂

addenda and errata

 

Stereochemistry of Chiral Sulfoxides used for the Synthesis of Antitumor Antibiotic Analogues of Sparsomycin. Erratum

A. Hempel, N. Camerman, J. Grierson, D. Mastropaolo and A. Camerman

Synopsis: Erratum to Acta Cryst. (1996), C52, 3207-3210.

Formula:

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