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1.  Potassium trinickel(II) orthophosphate diphosphate, KNi3(PO4)P2O7  
The structure of the title compound is characterized by the presence of two different anions, (PO4)3− and (P2O7)4− with an eclipsed conformation. The crystal structure consists of edge-sharing [NiO6] octa­hedra forming an [Ni3O14] chain running parallel to [001]. Adjacent chains are connected through edges and apices to PO4 and P2O7 groups in such a way as to build a three-dimensional host lattice. The resulting framework presents inter­secting tunnels running along [010] and [101] in which the 11-coordinated potassium cation is located. The crystal structure of this new phosphate probably represents a new structural type.
PMCID: PMC3914035  PMID: 24526940
2.  The aluminoarsenate Na1.67K1.33Al3(AsO4)4  
The title compound, sodium potassium trialuminium tetra­kis­(orthoarsenate), was prepared by solid-state reactions. The anionic framework consists of corrugated layers parallel to (010) and is made up of corner-sharing AlO6 octa­hedra (site symmetries .2. and 2/m..) that are connected to isolated AsO4 tetra­hedra (site symmetries .2. and m..) through edge- and corner-sharing. The alkali cations are occupationally disordered. The two K+ cations [site symmetries .2. and m..; occupancies 0.314 (7) and 0.035 (12)] are situated in the inter­layer space, whereas the smaller Na+ cations [both with site symmetry m..; occupancies = 0.725 (14) and 0.112 (14)] are located in the cavities of the anionic framework. The K+ cations are surrounded by six and seven O atoms, the Na+ cations by seven and nine O atoms. The resulting coordination polyhedra of the two types of cations are highly distorted.
PMCID: PMC3914036  PMID: 24526941
3.  catena-Poly[[tri­aqua­magnesium]-μ2-malonato] 
In the title compound, [Mg(C3H2O4)(H2O)3]n, the metal atom is in an octa­hedral environment. The octa­hedra are connected by malonate anions, forming chains along the c-axis direction. O—H⋯O hydrogen bonds link these chains into a three-dimensional network.
PMCID: PMC3914059  PMID: 24526952
4.  Tetra-μ-acetato-κ8 O:O′-bis­[(pyridine-2-carbo­nitrile-κN 1)copper(II)] 
The title binuclear compound, [Cu2(CH3COO)4(C6H4N2)2], lies about an inversion center, with the CuII cation bridged by four acetate anions and coordinated by a pyridine N atom in a distorted square-pyramidal geometry. The Cu⋯Cu distance is 2.5997 (15) Å. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional supra­molecular architecture. The crystal studied was a non-merohedral twin with a minor twin component of 4.1 (1)%.
PMCID: PMC3914060  PMID: 24526953
5.  Bis(4-amino­benzene­sulfonamide-κN 4)di­chlorido­zinc 
In the title compound, [ZnCl2(C6H8N2O2S)2], the ZnII ion lies on a twofold rotation axis and has a slightly distorted tetra­hedral coordination geometry, involving two Cl atoms and two N atoms from the amino groups attached directly to the benzene rings [Zn—Cl = 2.2288 (16) Å and Zn—N = 2.060 (5) Å]. The dihedral angle between the benzene rings is 67.1 (3)°. The crystal packing can be describe as layers in a zigzag arrangement parallel to (001). The amine H atoms act as donor atoms and participate in inter­molecular N—H⋯O and N—H⋯Cl hydrogen bonds, forming a three-dimensional network.
PMCID: PMC3914061  PMID: 24526954
6.  2-(6-Hy­droxy-1-benzo­furan-3-yl)acetamide 
In the title compound, C10H9NO3, the dihedral angle between the benzo­furan ring system (r.m.s. deviation for the non-H atoms = 0.009 Å) and the –C—C(O)—N– segment is 83.76 (1)°. In the crystal, mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, generating (001) sheets, which feature C(4) and C(10) chains.
PMCID: PMC3914110  PMID: 24527016
7.  (2Z,4E)-1-(5-Fluoro-2-hy­droxy­phen­yl)-5-(4-fluoro­phen­yl)-3-hy­droxy­penta-2,4-dien-1-one 
In the title mol­ecule, C17H12F2O3, the dihedral angle between the benzene rings is 8.6 (2)°. In the crystal, two pairs of O—H⋯O hydrogen bonds connect the mol­ecules into inversion dimers. In addition, weak C—H⋯F hydrogen bonds link the dimers into a two-dimensional network parallel to (10-4). The carbonyl O atom is an acceptor for two weak intra­molecular hydrogen bonds.
PMCID: PMC3914111  PMID: 24527017
8.  (E)-1-(2,4-Di­nitro­phen­yl)-2-(3-eth­oxy-4-hy­droxy­benzyl­idene)hydrazine 
The mol­ecule of the title hydrazine derivative, C15H14N4O6, is essentially planar, the dihedral angle between the substituted benzene rings being 2.25 (9)°. The eth­oxy and hy­droxy groups are almost coplanar with their bound benzene ring [r.m.s. deviation = 0.0153 (2) Å for the ten non-H atoms]. Intra­molecular N—H⋯O and O—H⋯Oeth­oxy hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal, mol­ecules are linked by O—H⋯Onitro hydrogen bonds into chains propagating in [010]. Weak aromatic π–π inter­actions, with centroid–centroid distances of 3.8192 (19) and 4.0491 (19) Å, are also observed.
PMCID: PMC3914112  PMID: 24527018
9.  1-(1-Benzo­furan-2-yl)ethanone O-(2,6-di­fluoro­benz­yl)oxime 
In the title compound, C17H13F2NO2, the 2,2-di­fluoro­benz­yloxy residue assumes an E configuration with respect to the benzo­furan system. The benzene ring makes a dihedral angle of 61.70 (4)° with the fused ring system (r.m.s. deviation = 0.008 Å). In the crystal, mol­ecules are connected by weak C—H⋯F hydrogen bonds into chains extending parallel to the b-axis direction.
PMCID: PMC3914113  PMID: 24527020
10.  Hexane-1,6-di­ammonium hexa­fluoro­silicate 
The asymmetric unit of the title organic–inorganic molecular salt, C6H18N2 2+·SiF6 2−, consists of one anion and one cation together with half of each of two cations and two anions located on inversion centres. The SiF6 2− octa­hedral anions are arranged to form sheets parallel to (011), which are linked into a three-dimensional network by the organic cations through N—H⋯F hydrogen bonds.
PMCID: PMC3914114  PMID: 24527021
11.  N,N-Dimethyl-3-phenyl­isoxazole-5-carbox­amide 
In the title compound, C12H12N2O2, synthesized by ammonolysis of 3-phenyl­isoxazole-5-carbonyl chloride in di­chloro­methane, the dihedral angle between the isoxazole ring and the phenyl ring is 14.05 (7)°. In the crystal, centrosym­metrically related mol­ecules are linked into dimers by pairs of C—H⋯O hydrogen bonds, generating rings of graph-set motif R 2 2(10).
PMCID: PMC3914115  PMID: 24527022
12.  2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate 
The asymmetric unit of the title compound, 2C18H16N4O2·H2O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol­ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61 (4), 89.68 (5) and 22.38 (6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35 (4), 82.13 (5) and 24.82 (6)°, respectively, in the second. In the crystal, mol­ecules ralated by the 21 screw axes are assembled via O—H⋯N and O—H⋯O hydrogen bonds into infinite chains and these are linked by further O—H⋯N hydrogen bonds into undulating sheets parallel to the bc plane. Adjacent sheets are connected by weak C—H⋯O inter­actions, forming a three-dimensional structure.
PMCID: PMC3914116  PMID: 24527023
13.  10-(4-Chloro­phen­yl)-14a-hy­droxy-12-methyl-8,9,9a,10,12,13,14,14a-octa­hydro-5H-10a,14-methano­indeno­[2′,1′:4,5]azepino[3,4-b]pyrrolizine-5,15(7H,11H)-dione 
The asymmetric unit of the title compound, C26H25ClN2O3, contains two independent mol­ecules (A and B). The conformation of the two mol­ecules differs essentially in the dihedral angle involving the two benzene rings. They are inclined to one another by 52.47 (10) in A and by 31.75 (11)° in B. In both mol­ecules, the six-membered piperidin-3-one rings have chair conformations. In mol­ecule A, all four five-membered rings have twist conformations. In mol­ecule B, only three of the four five-membered rings have twist conformations. The fourth, of the inden-1-one moiety, has an envelope conformation with the spiro C atom, bonded to the N atom of the pyrrolidine ring, as the flap. A weak intra­molecular O—H⋯N hydrogen bond occurs in each independent mol­ecule while a C—H⋯O inter­action is also observed in mol­ecule A. In the crystal, pairs of O—H⋯O hydrogen bonds link the mol­ecules, forming inversion dimers with graph-set motif R 2 2(12). These dimers are further inter­connected by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.
PMCID: PMC3914117  PMID: 24527024
14.  (E)-N′-(2-Chloro­benzyl­idene)-1-methyl-4-nitro-1H-pyrrole-2-carbohydrazide 
In the title compound, C13H11ClN4O3, the phenyl and pyrrolyl ring are linked by an ac­yl–hydrazone (R 2C=N—N—CO—R) group, forming a slightly bent mol­ecule: the dihedral angle subtended by the the phenyl and pyrrolyl rings is 8.46 (12)°. In the crystal, the three-dimensional supra­molecular structure is assembled by N—H⋯O hydrogen bonding. Mol­ecular sheets are formed parallel to (101) in a herringbone arrangement by weak van der Waals inter­actions; weak π–π [centroid–centroid phen­yl–phenyl and pyrrol­yl–pyrrolyl distances of 3.7816 (3) and 3.8946 (2) Å, respectively] inter­actions occur between neighbouring sheets.
PMCID: PMC3914118  PMID: 24527025
15.  2-(2-Fluoro-4-nitro­phen­oxy)-3-nitro­pyridine 
In the title compound, C11H6FN3O5, the dihedral angle between the aromatic rings is 72.4 (3)°. The NO2 groups form dihedral angles of 40.8 (2) and 4.8 (2)°, respectively, with the attached pyridine and benzene rings. The crystal structure features π–π stacking between centrosymmetrically related pairs of pyridine rings [centroid–centroid separation = 3.800 (3) Å].
PMCID: PMC3914119  PMID: 24526961
16.  1-(4-Methyl­phenyl­sulfon­yl)-5,6-di­nitro-1H-indazole 
In the title compound, C14H10N4O6S, the indazole ring system is almost perpendicular to the tosyl ring, as indicated by the dihedral angle of 89.40 (9)° between their planes. The dihedral angles between the indazole system and the nitro groups are 57.0 (3) and 31.9 (3)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming chains running along [100].
PMCID: PMC3914120  PMID: 24526962
17.  (E)-3-Amino-4-(2-phenyl­hydrazinyl­idene)-1H-pyrazol-5(4H)-one. Corrigendum 
Corrigendum to Acta Cryst. (2013), E69, o187.
The title in the paper by Elgemeie et al. [Acta Cryst. (2013), E69, o187] is corrected.
PMCID: PMC3914031
18.  Nickel(II) uranium(IV) tris­ulfide 
Crystals of NiUS3 were obtained from the reaction of the elements Ni, U, S, and of GeI2 in a CsCl flux at 1173 K. Nickel(II) uranium(IV) tris­ulfide, NiUS3, has ortho­rhom­bic (Pnma) symmetry and crystallizes in the GdFeO3 structure type. The compound has a perovskite ABQ 3-like structure, with U occupying the inter­stitial sites of a NiS6 framework. The U atoms are coordinated by eight S atoms in a distorted bicapped trigonal–prismatic arrangement. The Ni atoms are coordinated by six S atoms in a slightly distorted octa­hedral arrangement. The asymmetric unit comprises one U site (site symmetry .m.), one Ni site (-1), and two S sites (1 and .m.).
PMCID: PMC3914034  PMID: 24526939
19.  (1S*,2S*,4R*,5R*)-Cyclo­hexane-1,2,4,5-tetra­carb­oxy­lic acid 
The title compound, C10H12O8, a prospective raw material for colourless polyimides which are applied to electronic and microelectronic devices, lies about an inversion centre and the cyclo­hexane ring adopts a chair conformation. Two crystallographycally independent carb­oxy­lic acid groups on adjacent C atoms are in equatorial positions, resulting in a mutually trans conformation. In the crystal, O—H⋯O hydrogen bonds around an inversion centre and a threefold rotoinversion axis, respectively, form an inversion dimer with an R 2 2(8) motif and a trimer with an R 3 3(12) motif.
PMCID: PMC3914102  PMID: 24527007
20.  (4-Fluoro­phen­yl)(4-hy­droxy-3-methyl­phen­yl)methanone 
In the title compound, C14H11FO2, the two benzene rings are not coplanar, with a dihedral angle of 57.45 (12)° between their planes. In the crystal, mol­ecules are linked by an O—H⋯O hydrogen bond, forming a 21 helical chain along the b axis.
PMCID: PMC3914103  PMID: 24527008
21.  5-Chloro-2-methyl­sulfanyl-6-(naphtha­len-1-yl­oxy)-1H-benzimidazole methanol monosolvate 
In the title compound, C18H13ClN2OS·CH3OH, the dihedral angle between the benzimidazole group and the naphth­yloxy moiety [82.89 (5)°] very near to orthogonality. The H atom in the five-membered ring is disordered with equal occupancies at the two N atoms and the H atom of the methano­lic hy­droxy group is disordered with equal occupancies over two sites at the O atom. The methanol mol­ecule acts as a hydrogen-bond acceptor for the amino H atom and donates a hydrogen bond to the nonprotonated ring N atom. As a result, chains are formed running along the a axis.
PMCID: PMC3914104  PMID: 24527009
22.  2-{N-[(2,3,4,9-Tetra­hydro-1H-carbazol-3-yl)meth­yl]methyl­sulfonamido}­ethyl methane­sulfonate 
In the title compound, C17H24N2O5S2, the indole ring system is nearly planar [maximum deviation = 0.032 (1) Å] and the cyclo­hexene ring has a half-chair conformation. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into a chain running along the b-axis direction. Weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions are observed between the chains.
PMCID: PMC3914105  PMID: 24527010
23.  (E)-1,1-Diphenyl-2-(thio­phen-2-yl­methyl­idene)hydrazine 
The asymmetric unit of the title compound, C17H14N2S, consists of two crystallographically independent mol­ecules with similar conformations. The dihedral angles between the phenyl rings are 89.32 (5) and 82.80 (5)° in the two mol­ecules. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming a three-dimensional network.
PMCID: PMC3914106  PMID: 24527012
24.  (1R,3S,8R)-3,7,7,10-Tetra­methyl­tri­cyclo­[,3]dodec-9-en-11-one 
The absolute configuration of the title compound, C16H24O, has been deduced from the chemical pathway. The six-membered ring has a roughly half-chair conformation with the quaternary C atom as the flap. The seven-membered ring displays a chair conformation. In the crystal, there is a weak C—H⋯O hydrogen bond between the methyl­ene group of the cyclo­propane ring and the carbonyl group of a screw-axis-related mol­ecule, which builds up a zigzag-like chain along the b-axis direction.
PMCID: PMC3914107  PMID: 24527013
25.  1-(2,3-Di­hydroxy­prop­yl)-4-{2-[4-(di­methyl­amino)­phen­yl]vin­yl}pyridinium chloride 
The title compound, C18H23N2O2 +·Cl−, crystallizes with two independent cations and anions per cell. Each cation has twofold rotational disorder about the linking vinyl groups but with unequal occupancies [0.963 (5):0.037 (5) and 0.860 (8):0.140 (8)]. The two independent cations are close to being related by an inversion centre but the data does not support the expected centrosymmetric space-group assignment. The conclusion is that the differing rotational disorder has lead to an overall non-centrosymmetric lattice. In the crystal, the mol­ecules pack in layers parallel to (133) and (-13-3), chain-linked with motif C 1 2(7) by the di­hydroxy­propyl O–H⋯Cl⋯H–O hydrogen bonds. Other lattice binding is provided by O—H⋯Cl, C—H⋯Cl and C—H⋯N inter­actions.
PMCID: PMC3914108  PMID: 24527014

Results 1-25 (22381)