Journal of Crystallography http://www.hindawi.com The latest articles from Hindawi Publishing Corporation © 2014 , Hindawi Publishing Corporation . All rights reserved. Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand Mon, 14 Apr 2014 16:20:47 +0000 http://www.hindawi.com/journals/jcrys/2014/856498/ The paper presents a combined experimental and computational study of hexa(1-vinylimidazole)Ni(II) perchlorate complex. The complex was prepared in the laboratory and crystallized in the monoclinic space group P21/n with (5), (8), (9) Å, , (5), and . The complex has been characterized structurally (by single-crystal X-Ray diffraction) and its molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with 6-31G(d) and LanL2DZ basis sets. Thermal behaviour and stability of the complex were studied by TGA/DTA analyses. Besides, the nonlinear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were investigated theoretically. Fatih Şen, Ramazan Şahin, Muharrem Dinçer, Ömer Andaç, and Murat Taş Copyright © 2014 Fatih Şen et al. All rights reserved. Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds Mon, 14 Apr 2014 13:48:01 +0000 http://www.hindawi.com/journals/jcrys/2014/369061/ The crystal structures of the compounds C15H14N4O2 (1) and C16H16N4O4 (2) are reported and analyzed by single crystal X-ray diffraction technique. Compounds (1) and (2) crystallized in monoclinic space group P21/c and Cc with four molecules in the unit cell, respectively. The unit cell parameters for compound (1) are = 11.4501(15) Å, = 9.7869(11) Å, = 12.3653(15) Å, β = 90.997(11)°, and Volume = 1385.5(3) Å3 and for compound (2) are = 13.865(2) Å, = 6.9538(8) Å, = 16.841(2) Å, β = 98.602(11)°, and Volume = 1605.4(4) Å3. In both compounds (1) and (2), the pyrrolidine ring adopts half-chair conformation. Moreover, both inter- and intramolecular N–H⋯O hydrogen bonds stabilize the crystal structure and play a crucial role in crystal packing. This intermolecular interaction alone constructs chain motif in both compounds. It is also supported by weak intermolecular π-π interaction which is essential for the stability of the crystal packing. Further, the Density Functional Theory (B3LYP) method with standard 6-31G basis set was used in the calculation and calculated geometrical parameter is correlated with the corresponding experimental data. The obtained HOMO and LUMO energies are in negative values indicating that the compounds are in stable state. Manikandan Jayaraman, Rajarathinam Balakrishnan, Kannan Muthu, Manivel Panneerselvam, Vasuki Gnanasambandam, and Krishna Ramadas Copyright © 2014 Manikandan Jayaraman et al. All rights reserved. Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of Ciprofloxacin-Salicylic Acid Molecular Salt Mon, 07 Apr 2014 13:46:38 +0000 http://www.hindawi.com/journals/jcrys/2014/936174/ In the present study, ciprofloxacin-salicylic acid molecular salt has been synthesized and preliminarily characterized by FT-IR spectroscopy. The single crystal X-ray diffraction (SCXRD) reveals the proton transfer from carboxylic acid group of salicylic acid to piperazine moiety in ciprofloxacin confirming the formation of new molecular salt. The molecular packing of the molecular salt is mainly supported by N+–H⋯O−, O–H⋯O, C–H⋯F, C–H⋯, and interactions. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular hydrogen bonding interactions. Ravikumar Nagalapalli and Shankar Yaga Bheem Copyright © 2014 Ravikumar Nagalapalli and Shankar Yaga Bheem. All rights reserved. Synthesis and Structural Study of the (N,N,N′,N′-Tetraethylethylenediamine)CdFe(CO)4 Dimer Mon, 07 Apr 2014 06:28:14 +0000 http://www.hindawi.com/journals/jcrys/2014/168320/ The new [(teeda)CdFe(CO)4]2 complex has been isolated from the reaction of with tetraethylethylenediamine. Unlike previous structural reports of ligand adducts of complexes, which have all been trimeric species composed of six-membered Cd3Fe3 rings, the teeda complex crystallized as a dimer, analogous to [(2,2-bpy)ZnFe(CO)4]2. As in the zinc dimer, significant distortion arises from steric interactions between the axial carbonyl ligands on opposing iron centers. The complex sits on an inversion center, leading to two independent Cd–Fe distances, 2.7244(6) and 2.7433(6) Å, and crystallizes in the monoclinic space group P21/a with a = 14.8546(2) Å, b = 15.1647(3) Å, c = 15.5252(3) Å, β = 90.9517, and = 1.719 g/cm3 at 150(1) K. Torsten Kolb, Atta M. Arif, and Richard D. Ernst Copyright © 2014 Torsten Kolb et al. All rights reserved. Crystallographic and Computational Study of Purine: Caffeine Derivative Sun, 30 Mar 2014 07:31:10 +0000 http://www.hindawi.com/journals/jcrys/2014/179671/ The crystal structure of substituted purine derivative, 8-(3-butyl-4-phenyl-2,3-dihydrothiazol-2-ylidene)hydrazino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-diones, caffeine derivative, has been determined. It crystallized in monoclinic system and space group P21/c with unit cell parameters a = 15.2634 (9), b = 13.4692 (9), c = 11.9761 (7) Å, and β = 108.825 (3)°. Although each constituting moiety of the structure individually is planar, nonplanar configuration for the whole molecule was noticed. Molecular mechanics computations indicated the same nonplanar feature of the whole molecule. A network of intermolecular hydrogen bonds contacts and π interactions stabilized the structure. Ahmed F. Mabied, Elsayed M. Shalaby, Hamdia A. Zayed, and Ibrahim S. A. Farag Copyright © 2014 Ahmed F. Mabied et al. All rights reserved. Crystal and Molecular Structure of 1,1-Bis(methylthio)-5-(4-chlorophenyl)-1,4-pentadien-3-one Wed, 26 Mar 2014 11:59:15 +0000 http://www.hindawi.com/journals/jcrys/2014/271517/ The 1,1-bis(methylthio)-5-(4-chlorophenyl)-1,4-pentadien-3-one compound crystallizes in the space group C2/c with unit cell parameters  Å,  Å,  Å, and ∘. The structure was solved by direct methods and refined to an R-factor of 0.0593. Due to the steric interaction between the two methyl groups, one of the methylthio groups is in cis conformation with C11–C10 double bond and the other is in trans conformation. The cinnamoyl group on the carbonyl carbon atom effects more delocalization of the electrons within the molecule so that the structure is highly conjugated and planar. Bubbly S. Gudennavar, Shivappa B. Gudennavar, and Viswam Dhanya Copyright © 2014 Bubbly S. Gudennavar et al. All rights reserved. Synthesis and Structural Study of the Bis(ethylenediamine)CdFe(CO)4 Monomer Tue, 25 Mar 2014 11:15:22 +0000 http://www.hindawi.com/journals/jcrys/2014/217478/ The new complex has been isolated from the crystallization of from ethylenediamine (en). The cadmium center bears square-pyramidal coordination, with the iron atom occupying the apical position. The iron coordination may be described either as trigonal bipyramidal, with the cadmium atom being in an axial position, or as monocapped (by cadmium) tetrahedral. The Cd-Fe distance was found to be 2.6250(2) Å. The complex crystallizes in the monoclinic space group with  Å,  Å,  Å, and at 150(1) K. Marcus Tofanelli, Atta M. Arif, and Richard D. Ernst Copyright © 2014 Marcus Tofanelli et al. All rights reserved. Synthesis and Molecular Structure of cis-Tetracarbonyl[N-(diphenylphosphino-kP)-naphthalen-1-yl-P,P-diphenylphosphinous amide-kP]chromium(0) Mon, 24 Mar 2014 12:01:59 +0000 http://www.hindawi.com/journals/jcrys/2014/495845/ The reaction of N,N-bis(diphenylphosphanyl)naphthylamine C10H7-1-N(PPh2)2 with (C5H10NH)2Cr(CO)4 (1 : 1 molar ratio) in dichloromethane afforded cis-[Cr(CO)4C10H7-1-N(PPh2)2] (1). This complex was crystallized in the monoclinic space group P21/n. The structure was solved by direct methods and refined by full-matrix least squares techniques to an factor of 0.0313 for 6488 observed reflections. The Cr-metal is coordinated by four terminal CO molecules and a P,P′-bidentate N,N-bis(diphenylphosphanyl)naphthylamine ligand in a distorted octahedral array. The N-atom adopts a planar geometry with the two P-atoms and C-atom attached to it. The four-membered metallacycle ring P2CrN is nearly planar. Harbi Tomah Al-Masri Copyright © 2014 Harbi Tomah Al-Masri. All rights reserved. Crystallization and Structural Characterization of Dimeric and Trimeric Forms of (Neocuproine)CdFe(CO)4 Tue, 11 Mar 2014 15:45:23 +0000 http://www.hindawi.com/journals/jcrys/2014/704869/ The previously reported (neocuproine)CdFe(CO)4 has been found to crystallize as either a dimer or a trimer depending on the procedure used. These species exist as nearly planar four- and six-membered rings composed of alternating cadmium and iron atoms. The trimeric form is reasonably similar to its 2,2′-bipyridyl analogue, while the dimeric form had not been observed previously for a CdFe(CO)4 complex. The space group for the dimeric isomer is C2/c, with (3), (2), (2)  Å, and (11)°, while for the trimeric isomer the space group is P, with (1), (1), (2)  Å, (3)°, (4)°, and (5)°. Torsten Kolb, Atta M. Arif, and Richard D. Ernst Copyright © 2014 Torsten Kolb et al. All rights reserved. Synthesis and X-Ray Crystal Structure of Two Acridinedione Derivatives Thu, 27 Feb 2014 13:58:00 +0000 http://www.hindawi.com/journals/jcrys/2014/914504/ The two acridinedione derivatives 1 [3,3,6,6-tetramethyl-9-(4-methoxyphenyl)-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione (C24H29NO3)] and 2 [3,3,6,6-tetramethyl-9-(4-methylphenyl)-3,4,6,7,9,10-hexa-hydro-2H,5H-acridine-1,8-dione (C24H29NO2)] were synthesized and their crystal structures were determined by direct methods. The asymmetric unit of compound 1 contains two independent molecules. The 1,4-dihydropyridine (DHP) ring adopts boat conformation in both 1 and 2. In 1 the dione rings exist in sofa conformation (for both the crystallographically independent molecules) while the corresponding rings in 2 adopt half chair and sofa conformations, respectively. The crystal packing is stabilized by intermolecular N–H⋯O and C–H⋯O interactions in compound 1 and N–H⋯O interactions in compound 2. Dalbir Kour, D. R. Patil, M. B. Deshmukh, Vivek K. Gupta, and Rajni Kant Copyright © 2014 Dalbir Kour et al. All rights reserved. Synthesis, Characterization, and X-Ray Crystal Structure of Bis(O-amyl dithiocarbonato-κ2S,S′)bis(4-cyanopyridine-κN)nickel(II) Mon, 17 Feb 2014 14:30:06 +0000 http://www.hindawi.com/journals/jcrys/2014/748425/ The [Ni(S2CO-n-C5H11)2(C6H4N2)2] adduct of 4-cyanopyridine with [Ni(S2CO-n-C5H11)2] was synthesized and characterized by elemental analysis, magnetic susceptibility measurement, IR, electronic spectral data, and X-ray diffraction analysis. The Ni atom in the title complex is octahedrally coordinated within a trans-N2S4 donor set, with the Ni atom located on a centre of inversion. The title compound exhibits magnetic moment value (3.20 B.M) which is in agreement with magnetic moment values observed for paramagnetic octahedral complexes of nickel(II). The title complex crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 11.455(5), b = 9.602(4), and c = 26.374(1) Å. Crystal structure was solved by direct methods and refined by full matrix least-squares procedures to a final R value of 0.0499 for 2004 observed reflections. The amyl chain is disordered over two sets of sites, with occupancy ratios of 0.595 : 0.405. Infinite long chains of molecules are formed with the help of C–H⋯N hydrogen bond. Kuldeep Singh, Sanjay Kapoor, Renu Sachar, Vivek K. Gupta, and Rajni Kant Copyright © 2014 Kuldeep Singh et al. All rights reserved. Structural Studies of and Thu, 13 Feb 2014 10:07:21 +0000 http://www.hindawi.com/journals/jcrys/2014/721978/ The structures of and have been determined (py = pyridine; THF = tetrahydrofuran). Each is composed of a six-membered ring having alternating cadmium and iron centers. The presence of the more strongly basic amine ligands in the former led to a greater contribution of an ionic resonance form, which resulted in overall longer Cd–Fe bonds and a greater contribution of a bicapped tetrahedral coordination geometry about iron. Thus, the Cd–Fe distances range from 2.5679(4) to 2.6501(1) Å for the THF complex versus 2.6445(8) to 2.6833(7) Å for the py complex. Similarly, the Fe–Cd–Fe and Cd–Fe–Cd angles for the THF complex fell in respective ranges of 139.03(2)–157.27(2)° and 84.41(1)–99.79(1)°, as compared to 135.31(3)–139.51(4)° and 102.52(3)–104.62(4)° for the py complex. The space group for the former compound is Pbcn, with = 12.2678(2), = 22.4601(5), and = 17.0039(4) Å, while for the THF complex, the space group is , with = 10.7297(2), = 20.4961(2), = 18.7464(3) Å, and = 94.2715(6)°. Bryce Anderson, Atta M. Arif, and Richard D. Ernst Copyright © 2014 Bryce Anderson et al. All rights reserved. Hydrogen Bonds between Acidic Protons from Alkynes (C–H···O) and Amides (N–H···O) and Carbonyl Oxygen Atoms as Acceptor Partners Sun, 12 Jan 2014 09:46:17 +0000 http://www.hindawi.com/journals/jcrys/2014/371629/ Crystals of tert-butyl (2S)-2-(prop-2-yn-1-ylcarbamoyl)pyrrolidine-1-carboxylate (Boc-L-Pro-NHCH2CCH) have been obtained. The title compound crystallizes easily as sharp needles in orthorhombic system, space group P 21 21 21 with a = 9.2890(2), b = 9.7292(2), c = 15.7918(4) Å, V = 1427.18(6) Å3, and Z = 4. The main feature of the structure is the orientation of the carbamate and amide. Their dipoles add up and the molecule displays an electric dipole moment of 5.61 D from B3LYP/6-31G(d) calculations. The antiparallel H bonding of amides and the alignment of dipoles induce columnar stacking (the dipole moment along the columnar a axis is 4.46 D for each molecule). The other components across the other axes are, therefore weaker, (3.17 D and 1.23 D along the b and c axes, resp.). The resulting anisotropic columns pack side by side, in an antiparallel fashion mostly by (alkyne) CH···O=C (carbamate) interactions. Pierre Baillargeon, Tommy Lussier, and Yves L. Dory Copyright © 2014 Pierre Baillargeon et al. All rights reserved. Structure of N-(3,4-Dimethoxyphenyl)pyrido[3′,2′:4,5]-thieno[3,2-d]pyrimidin-4-amine, a New Inhibitor of CLK1 and DYRK1A Kinases Mon, 23 Dec 2013 14:37:59 +0000 http://www.hindawi.com/journals/jcrys/2013/842803/ The complete crystal structure of N-(3,4-dimethoxyphenyl)pyrido[3′,2′:4,5]thieno[3,2-d]pyrimidin-4-amine, synthesized via a Dimroth rearrangement and designed as new inhibitor of CLK1 and DYRK1A kinases, was established by a single-crystal X-ray diffraction. The crystal is orthorhombic, space group Pca21; , ,  Å, °,  Å3, and , C17H14N4O2S. Solid-state data could be used to enlighten the biological mechanism of action. Jean Guillon, Mathieu Marchivie, Yvonnick Loidreau, Noël Pinaud, and Thierry Besson Copyright © 2013 Jean Guillon et al. All rights reserved. Molecular Structure of 1,2-Dibenzoyl-1′,2′,3′,4′,5′-pentamethylruthenocene Dioxime Hydrochloride Tue, 10 Dec 2013 08:32:07 +0000 http://www.hindawi.com/journals/jcrys/2013/179356/ The dioxime of 1,2-dibenzoylpentamethylruthenocene is synthesized from its parent diketone and hydroxylamine under standard basic conditions. The slightly air-sensitive product is crystallized in the form of its monohydrochloride. The solid-state structure is the first example of a dioxime monohydrochloride showing a typical metallocene core with peripheral intramolecular N–H–N and O–H–Cl hydrogen bonding. Stefan Vanicek, Daniela Eisenstecken, Holger Kopacka, Klaus Wurst, and Benno Bildstein Copyright © 2013 Stefan Vanicek et al. All rights reserved. Synthesis and Crystal Structure of trans-Diiodobis(piperidine-1-carbonitrile)platinum(II) Wed, 04 Dec 2013 09:33:21 +0000 http://www.hindawi.com/journals/jcrys/2013/312310/ Treatment of dichlorobis(piperidine-1-carbonitrile)platinum(II) with potassium iodide in water/methanol mixture results in the halide ligand exchange giving novel trans-diiodobis(piperidine-1-carbonitrile)platinum(II) complex. The reaction proceeds under mild conditions (20°C, 40 min) giving trans-[PtI2(NCNC5H10)2] in 70% isolated yield. The iodide complex was characterized by IR, 1H and 13C NMR spectroscopies, and high resolution ESI-MS, and its structure was determined by a single crystal X-ray diffraction. Aleksey L. Mindich, Matti Haukka, and Nadezhda A. Bokach Copyright © 2013 Aleksey L. Mindich et al. All rights reserved. The Use of a Flexible Calix[4]arene Template to Stabilize a Cyclooctatetraindiyl Samarium-Potassium Complex Tue, 26 Nov 2013 10:35:44 +0000 http://www.hindawi.com/journals/jcrys/2013/910172/ A sandwich compound of cyclooctatetraendiyl (COT)2− samarium-potassium was synthesized and analyzed using a flexible calix[4]arene dianion. This compound, [p-tBu-calix[4]-(OMe)2(O)2]arenediyl-samarium-(η8-cyclooctatetraendiyl)-potassium (tetrahydrofurane)3, is constructed as a linear sequence L-Sm--K-, where L, , and are specific ligands with L = O,O-dimethyl-calix[4]arene2−, = cyclo-octatetraendiyl, and = tetrahydrofurane templates. Geoffroy Guillemot, Euro Solari, Carlo Floriani, and Thierry Prangé Copyright © 2013 Geoffroy Guillemot et al. All rights reserved. 16α-Hydroxyfriedelin and 3-Oxo-16-methylfriedel-16-ene as Building Blocks: Crystal Structure and Hirshfeld Surfaces Decoding Intermolecular Contacts Thu, 24 Oct 2013 11:32:59 +0000 http://www.hindawi.com/journals/jcrys/2013/539163/ In this paper the importance of C–H⋯O intermolecular hydrogen bonds and van der Waals forces in crystal packing stabilization of 16α-hydroxyfriedelin (1) and 3-oxo-16-methylfriedel-16-ene (2) is described. Compound 1 is a natural product isolated from the hexane extract of Salacia elliptica branches, whereas compound 2 is obtained from compound 1 after dehydration accompanied by methyl migration of C-17 to C-16. The single-crystal X-ray diffraction experiments for 1 and 2 were carried out at 150 K, and the crystallographic study demonstrated that these compounds crystallize in noncentrosymmetric space groups, with 1 showing an orthorhombic P212121 space group and 2 a monoclinic P21 one. Compounds 1 and 2 are composed of five fused six-membered rings presenting a chair conformation, except for the central ring of 2, which adopts a half-chair conformation. In addition, the intra- and intermolecular parameters were studied using CCDC MOGUL analyses and Hirshfeld surfaces. Rodrigo S. Corrêa, Lucienir P. Duarte, Grácia D. F. Silva, Djalma M. de Oliveira, Javier Ellena, and Antônio C. Doriguetto Copyright © 2013 Rodrigo S. Corrêa et al. All rights reserved. Crystal Structure of Apraclonidine Hydrochloride Wed, 23 Oct 2013 10:53:33 +0000 http://www.hindawi.com/journals/jcrys/2013/249672/ Apraclonidine is used for the treatment of postsurgical elevated intraocular pressure. The crystal structure of its hydrochloride, C9H10Cl2N4·HCl, was determined by X-ray analysis. The crystal belongs to space group with the cell dimensions , ,  Å, and °. The final (all reflections) value is 0.053. Apraclonidine has a more twisted structure than its related drug of clonidine. The nitrogen atom bridging the two rings is protonated. Noriaki Hirayama Copyright © 2013 Noriaki Hirayama. All rights reserved. Bis(ammonium) Zoledronate Dihydrate Thu, 03 Oct 2013 15:45:18 +0000 http://www.hindawi.com/journals/jcrys/2013/741483/ Neutralization of 2-(1-imidazole)-1-hydroxyl-1,1′-ethylidenediphosphonic acid (zoledronic acid) by an excess of ammonia yielded bis(ammonium) zoledronate dihydrate, {, 2(H4N+), 2(H2O)}. The product is readily soluble in water and forms monocrystals for which the X-ray structural analysis was carried out. The zoledronic anion is of double negative charge due to deprotonation of three P–OH groups and protonation of the nitrogen in the imidazole ring. The structure is stabilized by extensive network of N–H⋯O and O–H⋯O hydrogen bonds expanding through the crystal in plane (002). The imidazole ring is involved in - stacking interactions with its symmetry equivalents related by inversion centers at (1 0 0) and (1 1/2 0), with distances between centroids (Cg–Cg) of 3.819 (2) and 3.881 (2) Å, respectively. Małgorzata Sikorska and Jarosław Chojnacki Copyright © 2013 Małgorzata Sikorska and Jarosław Chojnacki. All rights reserved. Synthesis and Structural Study of Tris(-pyrazolyl)hexakis(pyrazole)dicobalt(III) Nitrate Sun, 29 Sep 2013 15:54:09 +0000 http://www.hindawi.com/journals/jcrys/2013/851679/ The new (Hpyz)3Co(μ2-pyz)3Co complex has been isolated as the nitrate salt through a reaction of Co(II) nitrate, Hpyz (pyrazole), triethylamine, and oxygen. The salt crystallizes in the monoclinic space group P21/m with a = 12.5977(3) Å, b = 15.3387(4) Å, c = 14.0800(3) Å, β = 93.0868(15)°, and = 1.464 g/cm3 at 150(1) K. The complex, with pseudo-octahedral coordination about the equivalent cobalt centers, has shorter Co–N distances for the bridging anionic pyz ligands as compared to the neutral Hpyz ligands, with the averages being 1.918(2) and 1.966(4), respectively. The Co–Co separation is 3.568 Å, reflecting the absence of any significant metal-metal interaction. Yifan Shi, Atta M. Arif, and Richard D. Ernst Copyright © 2013 Yifan Shi et al. All rights reserved. Synthesis, Crystal Structure and Electrical Properties of the Molybdenum Oxide Mon, 16 Sep 2013 13:27:43 +0000 http://www.hindawi.com/journals/jcrys/2013/146567/ New molybdenum oxide Na1.92Mg2.04Mo3O12 has been synthesized by the solid state method. The title compound crystallizes in the triclinic system (space group P-1). The unit cell parameters are a = 6.9660(7) Å, b = 8.6352(8) Å, c = 10.2501(8) Å, α = 106.938(1)°, β = 104.825(1)°, γ = 103.206(1)°, V = 538.72(9) Å3, and Z = 2. The compound is isotypical to Ag2M2(MoO4)3 (M = Zn, Mg, Co, Mn). The structure can be described as a three-dimensional anionic mixed framework of MoO4 tetrahedra and pairs of Mg2O10 octahedra sharing common edges. The Na+ ions are disordered and located in the voids forming infinite channels running along the direction [100]. The electrical conductivity investigated from 693 K to 793 K by AC impedance spectroscopy is low ( S cm−1 at 683 K). Ennajeh Ines, Mohamed Faouzi Zid, and Ahmed Driss Copyright © 2013 Ennajeh Ines et al. All rights reserved. Electron Charge Density Distribution from X-Ray Diffraction Study of the 4-Methoxybenzenecarbothioamide Compound Wed, 14 Aug 2013 09:12:42 +0000 http://www.hindawi.com/journals/jcrys/2013/326457/ The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the in-crystal molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via N–HS intermolecular hydrogen bonds. The dimers are further linked by C–HO hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound. Mokhtaria Drissi, Abdelkader Chouaih, Youcef Megrouss, and Fodil Hamzaoui Copyright © 2013 Mokhtaria Drissi et al. All rights reserved. The Preparation and Structure of [(2,4-Dimethyl-8-ethyl-5,8-diazadec-4-ene-2-amine)chlorocopper(II)] Perchlorate Wed, 17 Jul 2013 10:14:38 +0000 http://www.hindawi.com/journals/jcrys/2013/753625/ Copper(II) chloride and perchlorate, N,N-diethylethane-1,2-diamine, react in (m)ethanol with acetone and ammonia to form [(2,4-dimethyl-8-ethyl-5,8-diazadec-4-ene-2-amine)chlorocopper(II)] perchlorate, C12H27Cl2CuN3O4, , monoclinic, C2/c, (Hall-C2/c); a, 26.418(1), b, 9.7385(4); c, 14.0993(5) Å; β, 91.134(3)°. This has copper(II) in tetrahedrally distorted square-planar coordination by one primary, one tertiary, and one imine nitrogen atom and the chloride ion. Neil F. Curtis and Jan Wikaira Copyright © 2013 Neil F. Curtis and Jan Wikaira. All rights reserved. Synthesis, Crystal Structure, and Characterization of a New Organic-Inorganic Hybrid Material: Thu, 11 Jul 2013 14:22:45 +0000 http://www.hindawi.com/journals/jcrys/2013/658939/ The title compound is an organic-inorganic hybrid material. The single crystal X-ray diffraction investigation reveals that the studied compound crystallizes in the orthorhombic system, space group Pbca with the following lattice parameters:  (4) Å,  (3) Å,  (6) Å, and . The crystal lattice is composed of a discrete anion surrounded by piperazinium cations, chlorine anions, and water molecules. Complex hydrogen bonding interactions between , , organic cations, and water molecules form a three-dimensional network. Room temperature IR, Raman spectroscopy, and optical absorption of the title compound were recorded and analysed. The observed crystal morphology was compared to the simulated one using the Bravais-Friedel, Donnay-Harker model. Hela Ferjani, Habib Boughzala, and Ahmed Driss Copyright © 2013 Hela Ferjani et al. All rights reserved.