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Acta Cryst. (2006). B62, 695-701 [ doi:10.1107/S0108768106021884 ]
Synopsis: An analysis of the Flack parameter based on published (pseudo-)centrosymmetric crystal-structure determinations.
Online 18 September 2006
Acta Cryst. (2006). B62, 702-709 [ doi:10.1107/S0108768106018520 ]
Synopsis: More precise bond-valence parameters d0 of B-O bonds are recommended for various kinds of fundamental building blocks (FBBs) in borates, considering dominant factors such as the detailed configurations of borate FBBs, anhydrous or hydrous, the interstitial halogen anions, and the substitution of borate anions. Current structural analysis may be helpful for us to search for novel nonlinear optical borates.
Online 18 September 2006
Acta Cryst. (2006). B62, 710-718 [ doi:10.1107/S0108768106025900 ]
Synopsis: We report the crystal structure analyses of CaAlSi from single-crystal and powder X-ray diffraction and the existence of two commensurately modulated structures.
Online 18 September 2006
Acta Cryst. (2006). B62, 719-728 [ doi:10.1107/S0108768106018222 ]
Synopsis: The crystal structure of TlH2PO4 (TDP) has been studied at low temperatures. Lattice parameters were derived from high-resolution X-ray powder diffraction in the temperature range between 8 and 300 K. A detailed crystal structure analysis of the antiferroelectric low-temperature phase (TDP-III) has been performed based on neutron diffraction data measured at 210 K. The polymorphism of TDP and the fully deuterated TlD2PO4 (DTDP) is presented in the form of group-subgroup relations between the different space groups.
Online 18 September 2006
Acta Cryst. (2006). B62, 729-736 [ doi:10.1107/S0108768106029727 ]
Synopsis: This work reports the structural characterization of very thin Ni2Si layers grown at low temperature by transrotational domains. A non-conventional mechanism of strain relaxation has been proposed, which is competitive with respect to the usual formation of misfit dislocations, consisting of Ni2Si lattice bending and rearrangement of the interface to minimize the Gibbs free energy of the domain.
Online 18 September 2006
Acta Cryst. (2006). B62, 737-744 [ doi:10.1107/S010876810602369X ]
Synopsis: An ideal (3 + 1)-dimensional model was proposed for the homologous series Ga4Tim-4O2m-2 with crystallographic shear structures based on that of rutile. The Rietveld fitting of the X-ray diffraction profile of Ga4Ti13O32 was performed using the model.
Online 18 September 2006
Acta Cryst. (2006). B62, 745-753 [ doi:10.1107/S0108768106016429 ]
Synopsis: Ln-O and Ln-N bond-valence parameters of four classical `not trivalent' elements (CeIV, SmII, EuII and YbII), and Ln-Cl, Ln-S and Ln-C(![[pi]](/logos/entities/pi_rmgif.gif)
-bonded) bond-valence parameters are presented, as calculated for coordination compounds.
Online 18 September 2006
Acta Cryst. (2006). B62, 754-760 [ doi:10.1107/S0108768106018726 ]
Synopsis: Using the Voronoi-Dirichlet polyhedra and the method of intersecting spheres, 2917 compounds containing 3903 crystallographically non-equivalent types of LnOn polyhedron (Ln = La-Lu) were analyzed. Despite a great diversity in coordination numbers and types of coordination polyhedra, the volume of the Voronoi-Dirichlet polyhedron of an Ln atom was found to depend only on the identity of the Ln atom and its oxidation state.
Online 18 September 2006
Acta Cryst. (2006). B62, 761-767 [ doi:10.1107/S0108768106018878 ]
Synopsis: Special twin boundaries in monoclinic zirconia phases doped with different trivalent cations of rare earths are characterized in detail. The suitability of using selected-area diffraction patterns for this kind of study is demonstrated.
Online 18 September 2006
Acta Cryst. (2006). B62, 768-774 [ doi:10.1107/S0108768106022798 ]
Synopsis: The crystal structure of a natural Se-rich antimonpearceite, [(Ag,Cu)6(Sb,As)2(S,Se)7][Ag9Cu(S,Se)2Se2], has been solved and refined from X-ray single-crystal diffraction data at room temperature in its ionic-conducting form and at 120 K in its non-conducting ordered form.
Online 18 September 2006
Acta Cryst. (2006). B62, 775-789 [ doi:10.1107/S010876810602547X ]
Synopsis: The structure of levyclaudite-(Sb), a member of the cylindrite mineral group, has been determined from a synthetic sample by single-crystal X-ray diffraction on the basis of the (3 + 2)-dimensional superspace approach.
Online 18 September 2006
Acta Cryst. (2006). B62, 790-797 [ doi:10.1107/S0108768106025791 ]
Synopsis: The syntheses and structure determinations by means of single-crystal X-ray diffraction of commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O, two new organic-inorganic hybrid compounds based on polyoxomolybdates, are reported.
Online 18 September 2006
Acta Cryst. (2006). B62, 798-807 [ doi:10.1107/S0108768106025171 ]
Synopsis: Among a family of related structures, a single-crystal neutron diffraction study was carried out on a fully deuterated potassium cyanurate complex to study potential deuterium-atom disorder. Instead it revealed that the true unit cell is a supercell of that identified by X-rays, corresponding to the doubling of one axis, caused by just two deuterium atoms which break apparent crystallographically imposed mirror symmetry.
Online 18 September 2006
Acta Cryst. (2006). B62, 808-814 [ doi:10.1107/S0108768106033283 ]
Synopsis: Metal-organic framework structures adopting either square grid or triangular grid architectures are reported. A family of the latter type incorporating different solvent molecules sheds light on the flexibility of these layered structures in previously reported solvent loss/uptake.
Online 18 September 2006
Acta Cryst. (2006). B62, 815-825 [ doi:10.1107/S010876810601799X ]
Synopsis: The hydrostatic compression of L-serine-d7 has been studied to 8.1 GPa by neutron powder diffraction. Over the course of this pressure range the compound undergoes two phase transitions, the first between 4.6 and 5.2 GPa, and the second between 7.3 and 8.1 GPa.
Online 18 September 2006
Acta Cryst. (2006). B62, 826-842 [ doi:10.1107/S0108768106026814 ]
Synopsis: Recrystallization from a dichloromethane solution at 0.5 GPa affords new polymorphs of phenanthrene and pyrene. Structural analysis of the high-pressure polymorphs of pyrene and phenanthrene shows that intermolecular interactions are substantially different from those found in the ambient-pressure structures and do not fit a previously established packing model for polycyclic aromatic hydrocarbons. Recrystallization of naphthalene from a dichloromethane solution in the 0.2-0.6 GPa pressure range does not result in the formation of a new polymorph, and its crystal structure is reported to be stable to compression to 2.1 GPa.
Online 18 September 2006
Acta Cryst. (2006). B62, 843-849 [ doi:10.1107/S0108768106019616 ]
Synopsis: An invariom refinement, electrostatic properties and toxicities of three alpinumisoflavones isolated from Milletia thonningii are reported.
Online 18 September 2006
Acta Cryst. (2006). B62, 850-863 [ doi:10.1107/S0108768106020933 ]
-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)Synopsis: In typical intramolecular resonance-assisted hydrogen bonds (RAHBs), enolones (
O=C-C=C-OH) and enaminones (O=C-C=C-NH) form -cooperative six-membered rings closed by strong O-HO or N-HO bonds. This paper studies the ways of fusion of two of these rings through a common C=O or C-C bond, and shows that such a fusion gives rise to unusual forms of prototropic tautomerism whose relative energies can be explained in terms of -cooperative and -anticooperative relationships of the two cumulated RAHBs.
Online 18 September 2006
Acta Cryst. (2006). B62, 864-874 [ doi:10.1107/S0108768106020921 ]
Synopsis: The crystal structures of triethyl-1,3,5-triazine-2,4,6-tricarboxylate, triethyl-1,3,5-benzenetricarboxylate and tris-2-hydroxyethyl isocyanurate have been determined from laboratory X-ray powder and single-crystal diffraction data, despite the presence of disorder and significant preferred orientation. The materials display contrasting packing behaviour, with only the triazine derivative retaining threefold molecular symmetry in its crystal structure.
Online 18 September 2006
Acta Cryst. (2006). B62, 875-888 [ doi:10.1107/S0108768106020787 ]
Synopsis: Ab initio ONIOM cluster calculations are combined with TLS analysis of heavy-atom ADPs from X-ray diffraction data to provide accurate estimates of H-atom ADPs for charge-density analysis.
Online 18 September 2006
Acta Cryst. (2006). B62, 889-896 [ doi:10.1107/S0108768106018167 ]
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-turn feature. X-ray and molecular modelling studiesSynopsis: Structural characterization of two new monocyclic and linear human tachykinin NK-2 antagonists showing the -turn feature.
Online 18 September 2006
Acta Cryst. (2006). B62, 897-911 [ doi:10.1107/S0108768106025195 ]
Synopsis: The positions of molecular pairs in structures with Z' = 2 are considered for space groups common for that class of structure in the Cambridge Structural Database.
Online 18 September 2006
Acta Cryst. (2006). B62, 912-918 [ doi:10.1107/S010876810602489X ]
-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT studySynopsis: The geometry of hydrogen bonds in 1,6-anhydro--D-glucopyranose is accurately determined by single-crystal neutron diffraction. DFT calculations predict red (blue) shifts of stretching frequencies of O-H (C-H) in this material due to the formation of hydrogen bonds.
Online 18 September 2006
Acta Cryst. (2006). B62, 919-925 [ doi:10.1107/S0108768106023573 ]
Synopsis: The crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate is described assuming a monoclinic supercell. Omission of weak superstructure reflections leads to a structure solution in an orthorhombic subcell.
Online 18 September 2006
Acta Cryst. (2006). B62, 926-930 [ doi:10.1107/S0108768106025821 ]
Synopsis: The structures of both known forms of the polymorphic material ortho-acetamidobenzamide have been determined by low-temperature neutron single-crystal diffraction.
Online 18 September 2006
Acta Cryst. (2006). B62, 931-943 [ doi:10.1107/S0108768106029053 ]
Synopsis: Seven isomeric N-(iodophenyl)nitrobenzamides all display different direction-specific intermolecular interactions and all form different three-dimensional framework structures.
Online 18 September 2006
Acta Cryst. (2006). B62, 944-948 [ doi:10.1107/S0108768106024761 ]
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-NTOSynopsis: Fourfold twinning in the structure of 5-nitro-2,4-dihydro-1,2,4-triazol-3-one with Z' = 4 arises from layer stacking faults.
Online 18 September 2006
Acta Cryst. (2006). B62, 949-951 [ doi:10.1107/S0108768106020295 ]
Synopsis: Using a new calculation scheme, reliable and physically meaningful values of the bond-valence parameters (r0 = 2.567 Å and b = 0.421 Å) have been deduced for the Bi3+/Br- ion pair from the molecular geometry and from the crystal structure of BiBr3.
Online 18 September 2006
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