(IUCr) Contents for Acta Crystallographica Section B Vol. 59 Part 2 (April 2003)

Acta Cryst. (2003). B59, 167-174 [ doi:10.1107/S0108768103003136 ]

Space group and atomic structure determination of a nano-sized ordered phase derived from a f.c.c. structure in maraging steel 12Cr-9Ni-4Mo-2Cu using transmission electron microscopy

P. Liu

Synopsis: Space group symmetry and the atomic structure of a nano-sized ordered phase in maraging steel 12Cr-9Ni-4Mo-2Cu have been determined using transmission electron microscopy.

Online 26 March 2003

Acta Cryst. (2003). B59, 175-181 [ doi:10.1107/S0108768103002167 ]

New model for the hydroxyapatite-octacalcium phosphate interface

M. E. Fernández, C. Zorrilla-Cangas, R. García-García, J. A. Ascencio and J. Reyes-Gasga

Synopsis: A new model for the HA-OCP interface is presented and discussed. High-resolution transmission electron microscopy (HRTEM) image simulations are shown.

Online 26 March 2003

Acta Cryst. (2003). B59, 182-189 [ doi:10.1107/S0108768102023510 ]

Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr₃(Ru_0.336,Pt_0.664)CuO₆

K. Friese, L. Kienle, V. Duppel, H. Luo and C. Lin

Synopsis: Multiple-twinned Sr(Ru $_{0.336}$ ,Pt $_{0.664}$ )CuO has been studied by single-crystal X-ray diffraction and transmission electron microscopy.

Online 26 March 2003

Acta Cryst. (2003). B59, 190-208 [ doi:10.1107/S0108768103002593 ]

Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory

F. Mohri

Synopsis: The quantum chemical quantity exhibiting the same behaviour as the bond valence has been examined by molecular orbital methods related to Lewis-electron pair theory.

Online 26 March 2003

Acta Cryst. (2003). B59, 209-216 [ doi:10.1107/S0108768102021353 ]

(3 + 1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba₂TiGe₂O₈

T. Höche, S. Esmaeilzadeh, R. Uecker, S. Lidin and W. Neumann

Synopsis: The incommensurately modulated, orthorhombic structure of the fresnoite framework-structure type compound Ba₂TiGe₂O₈ has been solved based on neutron powder-diffraction data using a (3 + 1)-dimensional superspace approach.

Online 26 March 2003

Acta Cryst. (2003). B59, 217-233 [ doi:10.1107/S0108768103001642 ]

Superspace description of trigonal and orthorhombic A_1+xA_x'B_1-xO₃ compounds as modulated layered structures; application to the refinement of trigonal Sr₆Rh₅O₁₅

L. Elcoro, J. M. Perez-Mato, J. Darriet and A. El Abed

Synopsis: An alternative superspace description of the trigonal compounds $A_{1+x}$ $A_x^{'}$ $B_{1-x}$ O as a single modulated structure with discontinuous atomic domains is proposed. This approach highlights the layered character of the structures and can be applied with predictive power to other compound series, such as the orthorhombic compounds $A_{4m+4n}$ $A^{'}_n$ $B_{4m+2n}$ O $_{12m+9n}$ .

Online 26 March 2003

Acta Cryst. (2003). B59, 234-247 [ doi:10.1107/S0108768103000892 ]

Experimental charge density in the transition metal complex Mn₂(CO)₁₀: a comparative study

L. J. Farrugia, P. R. Mallinson and B. Stewart

Synopsis: An accurate experimental charge density study at 100 K of Mn₂(CO)₁₀ has been undertaken. The nature of the metal-metal and metal-ligand interactions has been studied by topological analysis and the results compared with DFT calculations at the 6-311+G* B3LYP level.

Online 26 March 2003

Acta Cryst. (2003). B59, 248-262 [ doi:10.1107/S0108768102021237 ]

Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Synopsis: In salts formed by phosphonopropionic acid with organic diamines, the hydrogen-bonded substructures formed by the anions can be zero-, one- or two-dimensional, while the overall hydrogen-bonded supramolecular structures are three-dimensional.

Online 26 March 2003

Acta Cryst. (2003). B59, 263-276 [ doi:10.1107/S0108768103002477 ]

Supramolecular structures of N⁴-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

M. Melguizo, A. Quesada, J. N. Low and C. Glidewell

Synopsis: Polarized molecular-electronic structures in N⁴-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines lead to extensive charge-assisted hydrogen bonding, and supramolecular structures determined by five different types of hydrogen bond.

Online 26 March 2003

Acta Cryst. (2003). B59, 277-286 [ doi:10.1107/S0108768103005196 ]

The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having Z' = 0.5, 1 and 4

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Synopsis: The crystallization of various mixtures of triphenylsilanol and 4,4'-bipyridyl has given a 1:1 adduct, Ph₃SiOH·C₁₀H₈N₂, and three polymorphic 4:1 adducts, (Ph₃SiOH)₄·C₁₀H₈N₂, but no 2:1 adduct has been identified.

Online 26 March 2003

Acta Cryst. (2003). B59, 287-299 [ doi:10.1107/S010876810300257X ]

Molecular structures of the inclusion complexes -cyclodextrin-1,2-bis(4-aminophenyl)ethane and -cyclodextrin-4,4'-diaminobiphenyl; packing of dimeric -cyclodextrin inclusion complexes

P. Giastas, K. Yannakopoulou and I. M. Mavridis

Synopsis: The end-functional groups impose similar packing on the title complexes, but the flexibility of one of the guest molecules results in a space group and cell dimensions that are observed for the first time in dimeric [beta] -cyclodextrin complexes. However, this new lattice can be transformed into a lattice isostructural to that of the other inclusion complex.

Online 26 March 2003

short communications

Acta Cryst. (2003). B59, 300-302 [ doi:10.1107/S0108768103002829 ]

Conventional cells: monoclinic I- and C-centered cells

A. D. Mighell

Synopsis: In the selection of a centered cell in the monoclinic system, it is recommended that an I-centered cell be picked when it is the conventional cell. The common practice of using a skewed non-conventional C-centered cell should be discontinued.

Online 26 March 2003

Acta Cryst. (2003). B59, 303-304 [ doi:10.1107/S0108768102023108 ]

5-Oxatricyclo[5.1.0.0^1,3]octan-4-one, containing an enantiomorph and a racemate and not two polymorphs, is another example of a composite crystal

F. H. Herbstein

Synopsis: This unusual crystal structure is placed in a more general context.

Online 26 March 2003

Acta Crystallographica Section B

Structural Science

Volume 59, Part 2 (April 2003)

research papers

Space group and atomic structure determination of a nano-sized ordered phase derived from a f.c.c. structure in maraging steel 12Cr-9Ni-4Mo-2Cu using transmission electron microscopy

P. Liu

New model for the hydroxyapatite-octacalcium phosphate interface

M. E. Fernández, C. Zorrilla-Cangas, R. García-García, J. A. Ascencio and J. Reyes-Gasga

Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr₃(Ru_0.336,Pt_0.664)CuO₆

K. Friese, L. Kienle, V. Duppel, H. Luo and C. Lin

Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory

F. Mohri

(3 + 1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba₂TiGe₂O₈

T. Höche, S. Esmaeilzadeh, R. Uecker, S. Lidin and W. Neumann

Superspace description of trigonal and orthorhombic A_1+xA_x'B_1-xO₃ compounds as modulated layered structures; application to the refinement of trigonal Sr₆Rh₅O₁₅

L. Elcoro, J. M. Perez-Mato, J. Darriet and A. El Abed

Experimental charge density in the transition metal complex Mn₂(CO)₁₀: a comparative study

L. J. Farrugia, P. R. Mallinson and B. Stewart

Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Supramolecular structures of N⁴-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

M. Melguizo, A. Quesada, J. N. Low and C. Glidewell

The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having Z' = 0.5, 1 and 4

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Molecular structures of the inclusion complexes -cyclodextrin-1,2-bis(4-aminophenyl)ethane and -cyclodextrin-4,4'-diaminobiphenyl; packing of dimeric -cyclodextrin inclusion complexes

P. Giastas, K. Yannakopoulou and I. M. Mavridis

short communications

Conventional cells: monoclinic I- and C-centered cells

A. D. Mighell

5-Oxatricyclo[5.1.0.0^1,3]octan-4-one, containing an enantiomorph and a racemate and not two polymorphs, is another example of a composite crystal

F. H. Herbstein

related papers

Acta Crystallographica Section B

Structural Science

Volume 59, Part 2 (April 2003)

research papers

Space group and atomic structure determination of a nano-sized ordered phase derived from a f.c.c. structure in maraging steel 12Cr-9Ni-4Mo-2Cu using transmission electron microscopy

P. Liu

New model for the hydroxyapatite-octacalcium phosphate interface

M. E. Fernández, C. Zorrilla-Cangas, R. García-García, J. A. Ascencio and J. Reyes-Gasga

Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr3(Ru0.336,Pt0.664)CuO6

K. Friese, L. Kienle, V. Duppel, H. Luo and C. Lin

Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory

F. Mohri

(3 + 1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba2TiGe2O8

T. Höche, S. Esmaeilzadeh, R. Uecker, S. Lidin and W. Neumann

Superspace description of trigonal and orthorhombic A1+xAx'B1-xO3 compounds as modulated layered structures; application to the refinement of trigonal Sr6Rh5O15

L. Elcoro, J. M. Perez-Mato, J. Darriet and A. El Abed

Experimental charge density in the transition metal complex Mn2(CO)10: a comparative study

L. J. Farrugia, P. R. Mallinson and B. Stewart

Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Supramolecular structures of N4-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

M. Melguizo, A. Quesada, J. N. Low and C. Glidewell

The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having Z' = 0.5, 1 and 4

K. F. Bowes, G. Ferguson, A. J. Lough and C. Glidewell

Molecular structures of the inclusion complexes -cyclodextrin-1,2-bis(4-aminophenyl)ethane and -cyclodextrin-4,4'-diaminobiphenyl; packing of dimeric -cyclodextrin inclusion complexes

P. Giastas, K. Yannakopoulou and I. M. Mavridis

short communications

Conventional cells: monoclinic I- and C-centered cells

A. D. Mighell

5-Oxatricyclo[5.1.0.01,3]octan-4-one, containing an enantiomorph and a racemate and not two polymorphs, is another example of a composite crystal

F. H. Herbstein

related papers

Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr₃(Ru_0.336,Pt_0.664)CuO₆

(3 + 1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba₂TiGe₂O₈

Superspace description of trigonal and orthorhombic A_1+xA_x'B_1-xO₃ compounds as modulated layered structures; application to the refinement of trigonal Sr₆Rh₅O₁₅

Experimental charge density in the transition metal complex Mn₂(CO)₁₀: a comparative study

Supramolecular structures of N⁴-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

5-Oxatricyclo[5.1.0.0^1,3]octan-4-one, containing an enantiomorph and a racemate and not two polymorphs, is another example of a composite crystal