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Computational contributions to crystal engineering
27 March 2008
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Contents list for CrystEngComm, issue 5, 2008
Front cover
CrystEngComm, 2008, 10, 447
DOI: 10.1039/b805871g
Inside front cover
CrystEngComm, 2008, 10, 448
DOI: 10.1039/b805872p
Contents and Chemical Technology
CrystEngComm, 2008, 10, 449
DOI: 10.1039/b805873n
Communications
A chiral C3-symmetric hexanuclear triangular-prismatic copper(II) cluster derived from a highly modular dipeptidic N,N
-terephthaloyl-bis(S-aminocarboxylato) ligand
Barbara Wisser, Anne-Christine Chamayou, Robert Miller, Wolfgang Scherer and Christoph Janiak,
CrystEngComm, 2008, 10, 461
DOI: 10.1039/b717207a
A structurally appealing C3-symmetrical prism composed of six Cu(II) ions and chiral bridging ligands (derived from terephthaloyl-based amino acid ligands) is described. The compound spontaneously resolves during crystallization to give a single chiral species. The magnetic properties of the cluster compound have been measured over a wide temperature range.
Alloxan—a new low-temperature phase determined by neutron powder diffraction
Richard M. Ibberson, William G. Marshall, Laura E. Budd, Simon Parsons, Colin R. Pulham and Christopher K. Spanswick,
CrystEngComm, 2008, 10, 465
DOI: 10.1039/b716960d
Alloxan is shown to transform to a new orthorhombic structure below 35 K. Strong dipolar interactions rather than 
conventional
N–H
O hydrogen bonds characterise both this and the known tetragonal structure.
Simple and quantitative mechanochemical preparation of the first zinc and copper complexes of the neuroleptic drug gabapentin
Dario Braga, Fabrizia Grepioni, Lucia Maini, Roberto Brescello and Livius Cotarca,
CrystEngComm, 2008, 10, 469
DOI: 10.1039/b719451j
The solid-state preparation and structural characterization of the first two coordination complexes of the neuroleptic drug gabapentin.
Structural transformations from a 1-D chain to two 3-D supramolecular isomers via crystal disassembly and reassembly
Yue-Ling Bai, Jun Tao, Rong-Bin Huang and Lan-Sun Zheng,
CrystEngComm, 2008, 10, 472
DOI: 10.1039/b717297d
The reaction of L(-)-malic acid (L-H2mal), manganese salts and triethylamine in methanol–water solution produced a 1-D chiral complex, [MnII(L-mal)(H2O)(CH3OH)]2 (1), which in mother liquor could transform into two 3-D chiral supramolecular isomers, [MnII(L-mal)(H2O)2]·H2O (2a and 2b), through controlled evaporation of solvents.
Supramolecular frameworks assembled via intermolecular lone pair-aromatic interaction between carbonyl and pyridyl groups
Chong-Qing Wan, Xu-Dong Chen and Thomas C. W. Mak,
CrystEngComm, 2008, 10, 475
DOI: 10.1039/b718823d
Four distinct types of unconventional intermolecular lone-pair-aromatic interactions between carbonyl and pyridyl moieties are identified in the 3-D supramolecular frameworks of two copper(II) complexes of 2,6-pyridinediylbis(3-pyridinyl)methanone.
A novel 1D armed-polyrotaxane chain constructed from a V-shaped tetracarboxylate ligand
Xiao-Ming Gao, Dong-sheng Li, Ji-Jiang Wang, Feng Fu, Ya-Pan Wu, Huai-Ming Hu and Ji-Wu Wang,
CrystEngComm, 2008, 10, 479
DOI: 10.1039/b717415b
A novel extraordinary 2D supramolecular ladder framework, [Zn(H2dstc)(dpe)1.5] (1), was synthesized at low temperature. 1 possesses an unprecedented armed-polyrotaxane chain, which self-assembles by two individual chains interlocking and interpenetrating with each other. Adjacent polyrotaxane chains and protruding arms employ hydrogen bonding to form a 2D ladder network.
Molecular tubes and capsules
Part III. The first X-ray crystallographic evidence of a cyclic aniline trimer via self-complementary N–H
interactions: the aniline inclusion both inside and outside the macrocyclic cavity
Shin-ichiro Kato, Takeshi Nakagaki, Toshiaki Shimasaki and Teruo Shinmyozu,
CrystEngComm, 2008, 10, 483
DOI: 10.1039/b718306b
Cyclic aniline trimers are found in the hydrophobic void space formed by a pyromellitic diimide-based macrocycle in the solid state, where self-complementary N–H interactions take part in the trimer formation.
Complexes as metalloligands in network formation: synthesis and characterisation of a mixed-metal coordination network containing palladium and zinc
Andrew D. Burrows, Mary F. Mahon and Claudia T. F. Wong,
CrystEngComm, 2008, 10, 487
DOI: 10.1039/b718961c
Zn(NO3)2·6H2O and trans-[PdCl2(pydc)2] (H2pydc = 3,5-pyridinedicarboxylic acid) in THF react to give a mixed-metal coordination network in which dimeric zinc units are bridged by palladium complexes into a complex three-dimensional network.
Homomeric and heteromeric self-assembly of hybrid ureido–imidazole compounds
Yves-Marie Legrand, Mathieu Michau, Arie van der Lee and Mihail Barboiu,
CrystEngComm, 2008, 10, 490
DOI: 10.1039/b717015g
The H-bond mediated self-assembly of hybrid ureido–imidazole compounds has shown that the relative spatial position of the H-bonding groups directs homomeric or heteromeric association of the molecules in the solid state.
Strength from weakness: CH stabilized conformational tuning of benzyl ethers and a consequent co-operative edge-to-face CH network
Kana M. Sureshan, Tadafumi Uchimaru, Yonghui Yao and Yutaka Watanabe,
CrystEngComm, 2008, 10, 493
DOI: 10.1039/b718099c
The simultaneous action of both intra- and intermolecular CH interactions manifests an interesting co-operative edge-to-face CH network.
Papers
(C6H10N3O2)Zn2(HPO4)(PO4)·H2O: An inorganic network with biofunctional amino acid DL-histidine molecules
Lang Zhao, Jiyang Li, Peng Chen, Zhaojun Dong, Jihong Yu and Ruren Xu,
CrystEngComm, 2008, 10, 497
DOI: 10.1039/b716397e
The structure of the layered zinc phosphate, (C6H10N3O2)Zn2(HPO4)(PO4)·H2O consists of double crankshaft chains linked by bridging oxygen atoms to form an infinite layer with 4- and 8-rings parallel to the ab plane.
Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation and crystallographic investigation into the temperature induced phase transition
Judith A. K. Howard and Hazel A. Sparkes,
CrystEngComm, 2008, 10, 502
DOI: 10.1039/b715349j
The crystal structure of trans-4-(trifluoromethyl) cinnamic acid is reported, along with a study into the reversible temperature induced phase transition that occurs at around 132/131 K (cooling/heating). Upon cooling through the phase transition the unit cell volume quadruples and Z
increases from 2 to 8.
Recognition of dicarboxylic acids by 3,3-bipyridine amide based receptors and its supramolecular behavior in solid state
Shyamaprosad Goswami, Subrata Jana and Hoong-Kun Fun,
CrystEngComm, 2008, 10, 507
DOI: 10.1039/b715136e
The polymeric network of an interlinked 3D square motif of receptor 1 has been rearranged to 1D wave-like polymeric chains (complex A) and 3D polymeric stairs (complex B) in the presence of adipic acid and 1,4-phenylenediacetic acid, respectively, in the solid state.
Hydrogen bonding networks in ammonium carboxylate salts
: the crystal structures of phenylethylammonium fumarate-fumaric acid, phenylethylammonium succinate-succinic acid and anilinium fumarate-fumaric acid
Delia A. Haynes and Lauren K. Pietersen,
CrystEngComm, 2008, 10, 518
DOI: 10.1039/b716436j
Enhanced HTML article available
The crystal structures of three new ammonium carboxylate salts are described. All the salts include unionized carboxylic acid, and the carboxylate and carboxylic acid residues form syn-syn hydrogen bonded chains. This is shown to be unusual in related salts in the CSD.
Structures of hybrid inorganic–organic salts with benzidine dication derivatives
Lukasz Dobrzycki and Krzysztof Wo
niak,
CrystEngComm, 2008, 10, 525
DOI: 10.1039/b714587j
Seven new structures containing metal–halide anions and benzidine cations are described in terms of parameters such as linear and area densities of charge, distance between ionic layers or interstack distance.
Understanding the self-assembling process in crystalline cyclooctitols: an insight into the conformational flexibility of medium-sized rings
Goverdhan Mehta, Saikat Sen and Kotapalli Pallavi,
CrystEngComm, 2008, 10, 534
DOI: 10.1039/b712877k
Two conformationally dissimilar cyclooctitol derivatives exhibit remarkably similar molecular packing in form of repeating figures of 8, with polar hydroxyl groups forming links between exterior bends of lipophilic molecular bulk.
Crystalline packings of diketoarylhydrazones controlled by a methyl for trifluoromethyl structural change
J. Marten, W. Seichter, E. Weber and U. Böhme,
CrystEngComm, 2008, 10, 541
DOI: 10.1039/b715090c
Preparation of three diketoarylhydrazones containing a variable number of fluorine atoms in the two terminal methyl groups is reported. An X-ray study of the crystalline packing and a quantum chemical study (DFT) have been carried out to analyze the effect that substitution of H atoms by F ones in the methyl groups may have on the crystalline structure.
Electronic and steric control over AuAu, C–HO and C–H interactions in the crystal structures of mononuclear triarylphosphinegold(I) carbonimidothioates: R3PAu[SC(OMe)=NR] for R=Ph, o-tol, m-tol or p-tol, and R=Ph, o-tol, m-tol, p-tol or C6H4NO2-4
Fong Sheen Kuan, Soo Yei Ho, Primjira P. Tadbuppa and Edward R. T. Tiekink,
CrystEngComm, 2008, 10, 548
DOI: 10.1039/b717198f
The fine-tuning of the electronic and steric profiles of the phosphine and thiolate ligands in R3PAu[SC(OMe)=NR] allows the control of the formation of intramolecular AuO and Au interactions which, in turn, dictates supramolecular aggregation patterns.
Structures of metal-organic networks based on flexible 1,1-(1,4-butanediyl)bis(imidazole-2-phenyl) ligand
Ying-Ying Liu, Jian-Fang Ma, Jin Yang, Ji-Cheng Ma and Guang-Ju Ping,
CrystEngComm, 2008, 10, 565
DOI: 10.1039/b714399k
Six coordination polymers of zinc and cadmium ions with substituted bis(imidazole) ligand (bbip) have been synthesized and characterized.
Investigation of the factors favouring solid state [2 + 2] cycloaddition reactions; the [2 + 2] cycloaddition reaction of coumarin-3-carboxylic acid
Mary F. Mahon, Paul R. Raithby and Hazel A. Sparkes,
CrystEngComm, 2008, 10, 573
DOI: 10.1039/b715941b
Photoactivation of coumarin-3-carboxylic acid has induced a solid-state [2 + 2] cycloaddition reaction to give the dimeric product, the process having been studied by single-crystal and powder X-ray diffraction techniques.
Inorganic–organic hybrid salts of diaminobenzenes and related cations
Lukasz Dobrzycki and Krzysztof Woniak,
CrystEngComm, 2008, 10, 577
DOI: 10.1039/b713261a
Ten new inorganic–organic hybrid ionic crystal structures containing isomers of diaminobenzene dication as well as related moieties are described. In order to compare the arrangements of moieties we proposed criteria defining the final architecture of such systems. We have defined several structural parameters describing 2-D and/or 1-D densities of packing of ions, properties and orientation of cations in the crystal lattice and found significant relationships for them.
Solvent-dependent copper(I) conformational supramolecular pseudo-polymorphs based on a flexible thioether ligand
Rong Peng, Shi-Ren Deng, Mian Li, Dan Li and Zao-Ying Li,
CrystEngComm, 2008, 10, 590
DOI: 10.1039/b717165j
Four conformational supramolecular isomers of a designed flexible thioether ligand L, [Cu(L)I]n (1), {[Cu(L)I]·1/2C7H8}n (2a), {[Cu(L)I]·CHCl3}n (2b), and {[Cu(L)I]·CH2Cl2}n (3), are synthesized in controlled crystallization conditions, indicating different solvent molecules are responsible for the variable conformation and linking modes of the ligand, and thus remarkably influence the frameworks of the corresponding coordination polymers.
Porous lanthanide–copper coordination frameworks exhibiting reversible single-crystal-to-single-crystal transformation based on variable coordination number and geometry
Junwei Ye, Yu Liu, Yunfeng Zhao, Xiaoyue Mu, Ping Zhang and Yue Wang,
CrystEngComm, 2008, 10, 598
DOI: 10.1039/b712280b
Two serial heterometallic Ln–Cu coordination frameworks have been successfully synthesized. They exhibit reversible single-crystal-to-single-crystal transformation behavior.
Metal–organic coordination architectures with 3-pyridin-3-yl-benzoate: crystal structures, fluorescent emission and magnetic properties
Rui-Qin Zhong, Ru-Qiang Zou, Miao Du, Ling Jiang, Tetsuya Yamada, Goro Maruta, Sadamu Takeda and Qiang Xu,
CrystEngComm, 2008, 10, 605
DOI: 10.1039/b714491a
Seven metal 3-pyridin-3-yl-benzates have been synthesized under hydrothermal conditions and structurally determined. These coordination polymers exhibit a variety of carboxylate coordination modes and a corresponding assortment of structural topologies.
The crystal structures of four azido-bridged Zn(II) complexes based on open-chain diazine Schiff-base ligands
Yan-Feng Yue, En-Qing Gao, Chen-Jie Fang, Tao Zheng, Jue Liang and Chun-Hua Yan,
CrystEngComm, 2008, 10, 614
DOI: 10.1039/b711831g
Four azido-bridged Zn(II) coordination polymers with different open-chain diazine Schiff-base ligands exhibit different 1D, 2D and 3D topologies.
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