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Journal logoIUCrDATA
ISSN: 2414-3146

January 2016 issue

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Cover illustration: This unusual centrosymmetric cyclo­hexane-1,4-di­amine derivative has cyclo­hex-2-en-1-one substituents on each of the N atoms. It crystallizes with two half-mol­ecules in the asymmetric unit, both lying about inversion centres situated at the centers of the cyclo­hexane rings. In the crystal, the two mol­ecules are linked by a pair of N-H...O hydrogen bonds, forming an inversion dimer with an R22(18) ring motif; the dimers are linked by a second pair of N-H...O hydrogen bonds, enclosing an R22(18) ring motif. See: Abdelhamida, Mohamed & Simpson [IUCrData (2016). 1, x152175].

editorial


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The Editors describe the innovative new data publication IUCrData.

inorganic compounds


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The current study provides indications as to which of the three metal sites of the Ba7F12Cl2 structure is preferentially substituted in solid solutions of the type Ba7-xMxF12Cl2 (M = divalent metal with ionic radius comparable to Ba2+) and hence could help to better understand spectroscopic data of europium-doped Ba7F12Cl2 phosphors.

metal-organic compounds


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The crystal structure of the title organoplatinum(II) complex indicates that the PtII atom coordinates to the methyl­eugenol ligand through the ethyl­enic double bond.

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The mol­ecular and crystal structure of 2-chloro-1-ferrocenyl­ethanone is reported.

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Symmetrically coordinating di­thio­carbamate ligands and a pyridine N atom define an NS4 donor set leading to a highly distorted coordination geometry based on a square pyramid. In the mol­ecular packing, methyl­ene-C—H⋯S inter­actions and weak methyl-C—H⋯π(phen­yl) inter­actions lead to supra­molecular layers parallel to (10\overline{2}).

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The structure of {[1,1′-bis­(di­phenyl­phosphino)ferrocene]digold}sulfide as a methanol monosolvate is described. A psudopolymorph of this complex has been reported previously as a chloro­form disolvate.

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The solvent-free crystal structure of [MoO(μ3-O)(μ2-C12H10PO2)]4 contains an Mo4O4 heterocubane core.

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The crystal structure of the organoplatinum(II) title complex has been determined in order to verify the coordination environment of the PtII cation. This was found to be square-planar with the N and O atoms of the quinolinate ligand cis and trans, respectively, with respect to the ethyl­enic double bond.

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The structure is composed of alternating inorganic (Na—O) and organic para-terphenyl-4,4′′-di­sulfonate layers.

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In the crystal, inter­molecular N—H⋯O hydrogen bonds link mol­ecules related by translation along the a axis into linear chains, and weak C—H⋯N inter­actions link these chains into layers parallel to the (011) plane.

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The tetra­hedral zinc(II) complex (acetato-κO){2-[(2-amino­eth­yl)disulfan­yl]ethanaminium-κN}di­chlorido­zinc(II) is reported. The crystal structure is stabilized by a variety of N—H⋯Cl, N—H⋯O, N—H⋯S, C—H⋯Cl and C—H⋯S hydrogen bonds.

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The mol­ecular and crystal structure of 2-chloro-1-ferrocenyl­ethanol is reported. The crystal packing involves C—H⋯O and C—H⋯Cl hydrogen bonds and C—H⋯π inter­actions.

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In the structure of (η22-cyclo­octa-1,5-diene)(η5-inden­yl)cobalt(I) there are two unique molecules in the asymmetric unit. No notable intermolecular interactions are found in the crystal packing.

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In the [Ru(C10H18N2P)2(C7H8)], the two 1,2,4-di­aza­phospho­lide (dp) ligands are coordinated to the RuII ion in an almost perfect η2-geometry. The N—Ru—N angles within each η2-1,2,4-di­aza­phospho­lide ligand are similar, and hence the coodination geometry around the RuII ion is highly distorted from the expected octa­hedral geometry.

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The crystal structure of the lithium salt of 2-(phenyl­sulfan­yl)anilide is reported as its tetra­hydro­furan solvate. In the solid state, it exists as a centrosymmetric dimer with a planar Li2N2 ring and four tetra­hydro­furan mol­ecules coordinating to the two lithium atoms in an overall distorted tetra­hedral coordination environment.

organic compounds


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The crystal structure of tetra­ethyl pyrazine-2,3,5,6-tetra­carboxyl­ate is reported. In the crystal, mol­ecules stack along the a-axis direction but there no significant inter­molecular inter­actions present.

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The structure of an unusual centrosymmetric cyclo­hexane-1,4-di­amine derivative is reported with cyclo­hex-2-en-1-one substituents on each of the N atoms.

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In ethyl 2-(5-bromo-2-iodo­anilino)cyclo­pent-1-ene-1-carboxyl­ate, an unusual intra­molecular bifurcated N—H⋯(O,I) hydrogen bond helps to establish the mol­ecular conformation, in which the I atom and the C=O grouping are syn.

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The title compound crystallized with two independent mol­ecules (the S and R enanti­omers) in the asymmetric unit. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds forming chains along the c-axis direction.

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The title cyclo­butane derivative was formed serendipitously through a photochemically initiated [2 + 2] cyclo­addition. The cyclo­butane ring shows angular and torsional strains. The Ccb—Ccb—Cb angles between the cyclo­butane (cb) ring atoms and the attached benzene (b) ring atoms are widened. A weak intra­molecular C—H⋯S hydrogen-bonding inter­action between one of the cyclo­butane ring H atoms and the S atom may help to establish the mol­ecular conformation.

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The title mol­ecule has the hy­droxy group and benzene ring disposed to either sides of the central 1,2,3-triazolyl ring. Hy­droxy-O—H⋯N(ring) and amine-N—H⋯O(hy­droxy) hydrogen bonding lead to supra­molecular layers in the extended structure.

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The mol­ecular structure of the title thio­urea derivative is twisted about the S=C—N(H)—C(=O) bond [torsion angle = 30.4 (4)°]; an intra­molecular N—H⋯O(hy­droxy) hydrogen bond is noted. In the mol­ecular packing, helical supra­molecular chains are sustained by hy­droxy-O—H⋯O(carbon­yl) hydrogen bonds.

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The zwitterion adopts a flattened U-shaped conformation to accommodate intra­molecular N—H⋯O(carboxyl­ate/hy­droxy) hydrogen bonds. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds stabilize the three-dimensional architecture.

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The title isatin mol­ecule is planar and co-crystallizes with half a mol­ecule of water (twofold symmetry). Hydrogen bonding (O—H⋯O and N—H⋯O), halogen bonding (Br⋯O) and π–π inter­actions consolidate a three-dimensional architecture.

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The title compound crystallizes as a hemihydrate with the water mol­ecule located on a twofold rotation axis. In the crystal, mol­ecules related by a twofold rotation axis are linked via O—H⋯N hydrogen bonds involving the water mol­ecule forming dimers.

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The asymmetric unit of the title compound is composed of two crystallographically independent me­thio­nine residues, which exist in the zwitterionic form, and a neutral succinic acid mol­ecule. In the crystal, the three components are linked by a series of N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, forming slabs parallel to (001).

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In the crystal structure, the organic cations, the chloride anions and the chloro­form solvent mol­ecules are linked by N—H⋯Cl and C—H⋯Cl inter­actions into chains that propagate along the c axis.

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In the crystal, the cations are linked to the anions by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, generating [010] chains. Further C—H⋯O and C—H⋯π inter­actions are also observed, which link the chains into a three-dimensional framework.

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In the hydrated title compound,the C–N bonds in both CN3 units of the dication show partial double-bond character and the positive charges are delocalized. The crystal structure is stabilized by a three-dimensional network of O—H⋯O, O—H⋯Br and C—H⋯Br hydrogen bonds.

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The N-bound phenyl ring lies prime to the rest of the planar mol­ecule. Supra­molecular zigzag chains are formed by amine-N—H⋯N(triazol­yl) hydrogen bonds.

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In the mol­ecule of (Z)-5-(3-meth­oxy­benzyl­idene)-3-allyl-2-thioxo­thia­zolidin-4-one, the rhodanine ring and the 3-meth­oxy­benzyl­idene ring are nearly coplanar.

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The structure of a tetra­hydro­acridine-1,8-dione is reported with a bromo­hydroxy­phenyl-substituent on the central carbon atom of the di­hydro­pyridine ring and a 2-hy­droxy­ethyl substituent on the N atom.

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A di­methyl­ammonium­terephthalate is reported with a di­methyl­ammonium cation and a terephthalate anion in the asymmetric unit. Extensive N—H⋯O and O—H⋯O hydrogen bonding is observed.

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In the title compound, the aniline and phenyl rings are inclined to one another by 81.31 (7)°. In the crystal, mol­ecules are linked via N—H⋯S hydrogen bonds, forming chains along [10\overline{3}].

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In the title compound,the C—N bonds in both CN3 units of the cations show partial double-bond character and the positive charge is delocalized. The crystal structure is stabilized by a three-dimensional network of N—H⋯O hydrogen bonds between the cations and the sulfate ion.

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In the title compound, the chromene and morpholine rings are almost perpendicular to each other.

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The title functionalized meta­cyclo­phane was crystallized as an ethyl acetate solvate.

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The whole mol­ecule of the title compound is generated by crystallographic mirror symmetry, with the mol­ecule lying in a mirror plane.

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The complete mol­ecule of the title secondary amine is generated by crystallographic inversion symmetry. The pyrrole groups have a anti orientation with respect to the central benzene ring. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds forming layers parallel to the ac plane.

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The crystal structure of 5-chloro-1-phenyl­pentan-1-one is reported. Nearly planar mol­ecules of the title compound are arranged head-to-tail in the monoclinic structure.

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In the title compound, the bond lengths at the amidine N—C—N grouping are similar, indicating significant conjugation.

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In the N-substituted 1,2,4-di­aza­phosphole, C15H13N2P, the phenyl rings make dihedral angles of 29.8 (3) and 55.9 (3)° with the 1,2,4-di­aza­phosphole ring.

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The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked by C—H⋯O hydrogen bonds, forming zizgag chains along [10-1].

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Inter­molecular C—H⋯O hydrogen bonding to carboxyl and N-oxide O-atom acceptors gives a cyclic dimer substructure with an R_{2}^{2}(18) motif which is extended into a undulating sheet structure lying parallel to (100) through weak C—H⋯Ooxide hydrogen bonds.

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In the crystal, C—H⋯O hydrogen-bonding inter­actions give rise to chains extending along b.

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The structure of the guanidinium salt 2-dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate is reported. The central CN3 unit adopts a trigonal–planar geometry. The crystal structure is stabilized by C—H⋯π inter­actions.

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The title compound, C15H16BrNO2S2, π–π inter­actions between pyran and benzene rings of chromene [shortest centroid–centroid distance = 3.7588 (14) Å] occur.

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In the title mol­ecular salt, the tetra­thia­calixarene anion has a cone conformation, probably determined by intra­molecular O—H⋯O hydrogen bonds.

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The crystal structure of 1-[(4-meth­oxy­phen­yl)sulfon­yl]-1H-indole-3-carbaldehyde is stabilized by inter­molecular C—H⋯O hydrogen bonds.

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In the crystal of C24H24ClNO4, mol­ecules are linked into [100] C(6) chains by N—H⋯O hydrogen bonds.
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