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Crinkly tunnels aid gas storage
02 December 2008
Japanese scientists have found a new type of gas storage based on restraining gas molecules within narrow tunnels
CrystEngComm's 10th Anniversary Issue
20 November 2008
CrystEngComm celebrates its 10th Anniversary with the publication of articles written by Board members - old and new.
Combining metals with halogen bonds
20 November 2008
Lee Brammer and colleagues explore the propensity of metals to influence the formation of halogen bonds
Contents list for CrystEngComm, issue 12, 2008
Front cover
CrystEngComm, 2008, 10, 1695
DOI: 10.1039/b819570f
Inside front cover
CrystEngComm, 2008, 10, 1696
DOI: 10.1039/b819571b
Contents and Chemical Technology
CrystEngComm, 2008, 10, 1697
DOI: 10.1039/b819572m
Editorial
Editorial
CrystEngComm, 2008, 10, 1711
DOI: 10.1039/b817650g
This celebration issue contains articles from members of the CrystEngComm Editorial and Advisory Boards, to mark the 10th year of publication of the journal.
Highlight
Combining metals with halogen bonds
Lee Brammer, Guillermo Mínguez Espallargas and Stefano Libri,
CrystEngComm, 2008, 10, 1712
DOI: 10.1039/b812927d
An overview of the occurrence of halogen bonds in compounds where the halogen acceptor components involve transition metals or main group metals/metalloids.
Communications
Structure of CrIIF(NCMe)2BF4. Rietveld refinement of a component of a physical mixture of unknown composition
Jae-Hyuk Her, Peter W. Stephens, Qiuying Zhu, Kendric J. Nelson and Joel S. Miller,
CrystEngComm, 2008, 10, 1728
DOI: 10.1039/b801509k
Without knowing the composition, simulated annealing and Rietveld refinement of X-ray powder data enabled the determination of CrF(NCMe)2BF4: a chain structure that includes a nonplanar 6-membered ring.
Extended 36 and 63 arrays of capsule motifs using ligand tris{4-(3-pyridyl)phenylester}cyclotriguaiacylene
Tanya K. Ronson and Michaele J. Hardie,
CrystEngComm, 2008, 10, 1731
DOI: 10.1039/b810090j
The new bowl-shaped ligand tris{4-(3-pyridyl)phenylester}cyclotriguaiacylene forms head-to-head dimeric capule assemblies either through dimerisation around guest molecules or through the formation of metallo-capsule species, and in both cases these capsules are linked together into 2D networks.
Molecular networks. Design and serendipity
Balakrishna R. Bhogala, Sreekanth K. Chandran, L. Sreenivas Reddy, Ranjit Thakuria and Ashwini Nangia,
CrystEngComm, 2008, 10, 1735
DOI: 10.1039/b808923j
Design of the 2D hexagonal network via acid dimer, pyrimidinone dimer and acid–pyrimidinone synthons (left) and, surprisingly, a 3D diamondoid network in a pyridyl urea hydrate structure (right).
Solvent as structure directing agent for the synthesis of novel coordination frameworks using a tripodal flexible ligand
Sujit K. Ghosh and Susumu Kitagawa,
CrystEngComm, 2008, 10, 1739
DOI: 10.1039/b812645c
Three solvent templated novel coordination frameworks with different pore sizes and shapes [Cd(tci) (Me2NH2)].DMF ((1), [ Cd3.(tci)2 (DEF)2].DEF ((2), and [ Cd1.5.(tci)(PrOH)].2PrOH ((3) have been synthesized using a flexible tricarboxylate ligand tris(2-carboxyethyl) isocyanurate (tciH3) and Cd(NO3)2.4H2O in DMF/DEF/PrOH as solvents.
Well-resolved unusual alternating cyclic water tetramers embedded in a crystal host
Oscar Fabelo, Jorge Pasán, Laura Cañadillas-Delgado, Fernando S. Delgado, Ana Labrador, Francesc Lloret, Miguel Julve and Catalina Ruiz-Pérez,
CrystEngComm, 2008, 10, 1743
DOI: 10.1039/b810605c
An infinite network is formed by hydrogen bonds involving the water molecules of two hydrogen-bonded tetrameric water rings and the coordination water molecules of a (4,4)-square grid crystal host.
Papers
Co-crystal formation and the determination of absolute configuration
Prashant M. Bhatt and Gautam R. Desiraju,
CrystEngComm, 2008, 10, 1747
DOI: 10.1039/b810643f
Co-crystal formation with a heavy atom containing compound enables the determination of the absolute configuration of a chiral organic compound.
Disruption of a robust supramolecular heterosynthon in achiral benzylammonium and (pyridylmethyl)ammonium m-iodobenzoate salts
Andreas Lemmerer, Susan A. Bourne and Manuel A. Fernandes,
CrystEngComm, 2008, 10, 1750
DOI: 10.1039/b811789f
The robust supramolecular synthon of repeating R34(10) hydrogen bonded rings observed in chiral ammonium carboxylates is not observed in achiral ammonium carboxylates having a pyridine N in the 3-position.
High-pressure polymorphism in L-serine monohydrate: identification of driving forces in high pressure phase transitions and possible implications for pressure-induced protein denaturation
Russell D. L. Johnstone, Duncan Francis, Alistair R. Lennie, William G. Marshall, Stephen A. Moggach, Simon Parsons, Elna Pidcock and John E. Warren,
CrystEngComm, 2008, 10, 1758
DOI: 10.1039/b810746g
L-Serine monohydrate forms a high-pressure polymorph at 5.2 GPa. The overall intermolecular contact energy becomes less negative after the transition, which is driven by the need to minimize molecular volume as pressure is increased.
3D geometrically frustrated magnets assembled by transition metal ion and 1,2,3-triazole-4,5-dicarboxylate as triangular nodes
Wei-Xiong Zhang, Wei Xue, Jian-Bin Lin, Yan-Zhen Zheng and Xiao-Ming Chen,
CrystEngComm, 2008, 10, 1770
DOI: 10.1039/b809838g
Three new anionic three-dimensional metal–organic frameworks with uniform chiral 3-connected nets have been prepared by using tzdc3- and divalent metal centres, exhibiting geometrically spin-frustrated magnetic characteristics.
Conformational change of all-trans-1,6-diphenyl-1,3,5-hexatriene in two crystalline forms
Jun Harada, Mayuko Harakawa and Keiichiro Ogawa,
CrystEngComm, 2008, 10, 1777
DOI: 10.1039/b811220g
A conformational change takes place through pedal motions in the crystals of all-trans-1,6-diphenyl-1,3,5-hexatriene.
Hydrogen-bonding tectons for the construction of bimolecular framework materials
Jacqueline Hamblin, Stephen P. Argent, Alexander J. Blake, Claire Wilson and Neil R. Champness,
CrystEngComm, 2008, 10, 1782
DOI: 10.1039/b811462e
Tectons functionalised with pyrimidine-dione hydrogen-bonding moieties are shown to generate two-dimensional sheet structures by forming hydrogen-bonded adducts with melamine.
Solid state synthesis of coordination compounds from basic metal salts
Christopher J. Adams, Mukhtar A. Kurawa, Matteo Lusi and A. Guy Orpen,
CrystEngComm, 2008, 10, 1790
DOI: 10.1039/b809950b
Crystalline salts [H2im]2[MCl4] (H2im = imidazolium, M = Co, Zn, Cu) and coordination complexes [MCl2(Him)2] can be prepared and the salts and complexes interconverted by a range of solid-state and solid-gas reactions.
Transition metal coordination frameworks with bridges of 1,2-bis(4-pyridyl)ethane-N,N
-dioxide incorporating anions of different size
Hao-Ling Sun, Zhe-Ming Wang, Song Gao and Stuart R. Batten,
CrystEngComm, 2008, 10, 1796
DOI: 10.1039/b810245g
By varying the size of cation or anion, a series of bpeado bridged coordination frameworks were synthesized. The unique features of bpeado ligand—angular coordination mode, flexible bridging mode—have been fully embodied in these structures.
The role of cation
interactions in capsule formation: co-crystals of resorcinarenes and alkyl ammonium salts
Sara Busi, Heidi Saxell, Roland Fröhlich and Kari Rissanen,
CrystEngComm, 2008, 10, 1803
DOI: 10.1039/b809503e
The co-crystallization of tetramethylated C-hexyl resorcinarene with tetraammonium (TMA) bromide from aqueous ethanol leads to a dimeric capsular assembly which encapsulated the TMA cation held together solely by cation– interactions without any mediating solvents or anions.
Nodal equivalence of (O–H)6 and aromatic rings: a supramolecular cousin of Dianin's compound and 
-hydroquinone
Vi T. Nguyen, Roger Bishop, Isa Y. H. Chan, Donald C. Craig and Marcia L. Scudder,
CrystEngComm, 2008, 10, 1810
DOI: 10.1039/b809684h
Dialcohol 2 forms isostructural inclusion compounds (diol)3.(guest) in cubic space group Ia
in which the disordered guest molecule occupies a spherical cage surrounded by eight (O–H)6 cycles. This arrangement is shown to have a close supramolecular relationship to the Dianin's compound and -hydroquinone inclusion crystal structures.
Ten years of co-crystal synthesis; the good, the bad, and the ugly
Christer B. Aakeröy, John Desper, Meg Fasulo, Izhar Hussain, Brock Levin and Nate Schultheiss,
CrystEngComm, 2008, 10, 1816
DOI: 10.1039/b811809d
Some of the challenges that remain in the assembly of solid-state architectures using hydrogen- and halogen-bonds and relatively simple molecular building blocks are illustrated with seven new crystal structures.
Interpenetrated three-dimensional hydrogen-bonded networks from metal–organic molecular and one- or two-dimensional polymeric motifs
Igor A. Baburin, Vladislav A. Blatov, Lucia Carlucci, Gianfranco Ciani and Davide M. Proserpio,
CrystEngComm, 2008, 10, 1822
DOI: 10.1039/b811855h
We report the occurrence of 135 interpenetrated 3-D networks based on hydrogen-bonded metal–organic molecular (71 from 0-D) and polymeric (43 from 1-D and 21 from 2-D) complexes from the Cambridge Structural Database. The maximum interpenetration degree is limited to 5-fold.
An array-based study of reactivity under solvent-free mechanochemical conditions—insights and trends
Anne Pichon and Stuart L. James,
CrystEngComm, 2008, 10, 1839
DOI: 10.1039/b810857a
Reactions between metal salts and bridging ligands in a ball mill are found to be remarkably general. Some insights and trends are revealed by studying an array of 60 potential reactions between various ligands and metal salts.
The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences
Marco Polito, Emiliana D'Oria, Lucia Maini, Panagiotis G. Karamertzanis, Fabrizia Grepioni, Dario Braga and Sarah L. Price,
CrystEngComm, 2008, 10, 1848
DOI: 10.1039/b811438b
The extent of chloro/methyl exchange is investigated by a heteroseeding experimental polymorph search and computational modeling.
Structural modulation of polythreading and interpenetrating coordination networks with an elongated dipyridyl building block and various anionic co-ligands
Miao Du, Zhi-Hui Zhang, Xiu-Guang Wang, Liang-Fu Tang and Xiao-Jun Zhao,
CrystEngComm, 2008, 10, 1855
DOI: 10.1039/b810121c
The rational construction of a series of coordination polymers based on an elongated dipyridyl building block is presented, and their multifarious polythreading and interpenetrating networks can be well regulated by the anionic co-ligands such as nitrate, pseudohalide, chloride, and dicarboxylate.
Tuning silver(I) coordination architectures by ligands design: from dinuclear, trinuclear, to 1D and 3D frameworks
Jian-Long Du, Tong-Liang Hu, Shu-Ming Zhang, Yong-Fei Zeng and Xian-He Bu,
CrystEngComm, 2008, 10, 1866
DOI: 10.1039/b810773d
Six new AgI complexes with dinuclear, trinuclear, 1D, and 3D structures have been synthesized by the reactions of a series of flexible ligands with AgI, and characterized by X-ray single crystal diffraction. These results indicate that the structure of AgI complexes could be tuned by ligand design.
Halogen/methyl exchange in a series of isostructural 1,3-bis(m-dihalophenyl)ureas
Christina Capacci-Daniel, Shoaleh Dehghan, Victoria M. Wurster, Joseph A. Basile, Rupa Hiremath, Amy A. Sarjeant and Jennifer A. Swift,
CrystEngComm, 2008, 10, 1875
DOI: 10.1039/b812138a
1,3-Bis(m-di-X-phenyl)ureas where X = Cl, Br, I and their mono- and di-tolyl analogues adopt isomorphous structures in the solid state. Ab initio calculations are also used to assess conformational barriers.
Varied charge-transfer complex crystals formed between diols and benzoquinone in the solid and solution states
Reiko Kuroda, Tomohiro Sato and Yoshitane Imai,
CrystEngComm, 2008, 10, 1881
DOI: 10.1039/b811141c
Co-grinding of crystals produces colourful CT complex crystals which are often different from those formed by solution crystallization.
Silver(I) complexes of N-4-halophenyl-N-4-pyridyl ureas. Isostructurality, ureanitrate hydrogen bonding, and Aghalogen interaction
Sreekanth K. Chandran, Ranjit Thakuria and Ashwini Nangia,
CrystEngComm, 2008, 10, 1891
DOI: 10.1039/b810549a
Square pyramidal coordination geometry at the Ag(I) atom and AgX interactions in isostructural chloro-, bromo- and iodo-pyridyl urea silver complexes.
The four polymorphic modifications of the semiconductor dibenzo-tetrathiafulvalene
Aldo Brillante, Ivano Bilotti, Raffaele Guido Della Valle, Elisabetta Venuti, Silvia Milita, Chiara Dionigi, Francesco Borgatti, Adina Nicoleta Lazar, Fabio Biscarini, Marta Mas-Torrent, Neil S. Oxtoby, Nuria Crivillers, Jaume Veciana, Concepció Rovira, Michael Leufgen, Georg Schmidt and Laurens W. Molenkamp,
CrystEngComm, 2008, 10, 1899
DOI: 10.1039/b810993a
This paper describes four crystalline polymorphs of dibenzotetrathiafulvalene (DB-TTF), an organic semiconductor which has shown excellent transport properties as organic field effect transistor (OFET).
Reverse
engineering: Toward 0-D cadmium halide clusters
Christina E. Costin-Hogan, Chun-Long Chen, Emma Hughes, Austin Pickett, Richard Valencia, Nigam P. Rath and Alicia M. Beatty,
CrystEngComm, 2008, 10, 1910
DOI: 10.1039/b812504j
Small clusters, rather than 2-D networks, can be engineered using sterically encumbered counterions.
Effects of changing the wheels on the inclusion properties in metal–organic diols
Alessia Bacchi, Mauro Carcelli, Tiziana Chiodo and Francesco Mezzadri,
CrystEngComm, 2008, 10, 1916
DOI: 10.1039/b810731a
The structures of several novel mono- and bis-solvate complexes of wheel and axle diols [Pd(ligand)2X2] (X = Cl, Br, I) allow to hypotesize the structural rearrangements that go with the release of the guest.
Structure–solid-state CPMAS 13C NMR correlation in palladacycle solvates (pseudo-polymorphs) with a transformation from Z = 1 to Z = 2
José Ruiz, Venancio Rodríguez, Natalia Cutillas, Anke Hoffmann, Anne-Christine Chamayou, Karolina Kazmierczak and Christoph Janiak,
CrystEngComm, 2008, 10, 1928
DOI: 10.1039/b812012a
During toluene solvent loss from 1·1.5C6H5CH3 the remaining toluene crystal solvent becomes locked in (immobile from static 2H NMR, only lost above 80° from TGA) and the crystals can no longer convert to a Z = 1 form.
Remarkable structural similarities between organic co-crystals and a metal–organic coordination network—insights into hydrogen bonded aliphatic ammonium chlorides
Ulrich Baisch, Katia Rubini and Dario Braga,
CrystEngComm, 2008, 10, 1939
DOI: 10.1039/b812892h
Co-crystals and chloride salts did show unexpected similarities to organic and metal–organic derivatives. Hot-stage microscopy, variable-temperature X-ray diffraction studies, and thermoanalytical measurements revealed decomposition reactions, solvent-free reaction pathways, and phase transitions.
Back matter
CrystEngComm, 2008, 10, 1948
DOI: 10.1039/b819573k
Back cover
CrystEngComm, 2008, 10, 1953
DOI: 10.1039/b819575g
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