Structure determination of molecular materials from powder diffraction data

Current Opinion in Solid State and Materials Science

Volumn 6, Issue 2, 2002, Pages 125-130

  Harris, Kenneth D M ^a  

^a UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

Molecular materials; Powder diffraction; Structure determination

Indexed keywords

MOLECULAR STRUCTURE; POWDER;

EID: 0036554822     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(02)00045-1     Document Type: Article

References (61)

1. Contemporary advances in the use of powder X-ray diffraction for structure determination
2. Structure determination from powder diffraction
3. Crystal structure analysis using high-resolution synchrotron radiation powder diffraction data
4. Ab initio structure determination via powder X-ray diffraction
5. Structure determination of molecular crystals directly from powder diffraction data
6. Recent advances in structure solution from powder diffraction data
7. Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques
8. Solving crystal structures from powder diffraction data using genetic algorithms
9. Structure solution of molecular crystals from powder diffraction data using genetic algorithms: Opportunities in academic and industrial research
10. A simulated annealing approach for crystal structure solution from powder diffraction data
11. ESPOIR: A program for solving structures by Monte Carlo analysis of powder diffraction data
12. Powder pattern decomposition with the aid of preferred orientation - Use of the whole Debye-Scherrer ring
13. A random procedure for the decomposition of a powder pattern in EXPO
14. Real-space technique applied to crystal structure determination from powder data
15. Peak labelling in electron density maps from powder data: The use of crystal chemical information
16. The application of structure envelopes in structure determination from powder diffraction data
17. A method for understanding characteristics of multi-dimensional hypersurfaces, illustrated by energy and powder profile R-factor hypersurfaces for molecular crystals
18. Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data
19. Structure determination of organic molecules from diffraction data by simulated annealing
20. Differential evolution: Crystal structure determination of a triclinic polymorph of adipamide from powder diffraction data
21. A probabilistic approach to space-group determination from powder diffraction data
22. Robust Rietveld refinement in the presence of impurity phases
23. The crystal structure of 3.5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data
24. Crystal and molecular structures of norbornene
25. Crystal structures of R-thiocamphor
26. Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: Combined use of direct methods and the Monte Carlo method
27. Determination of positions of zeolite calcium atoms and water molecules in hydrothermally formed aluminium-substituted tobermorite (1.1 nm) using synchrotron radiation powder diffraction data
28. The Monte Carlo method for finding missing atoms in solving crystal structures from powder diffraction data without applying a rigid-body approximation
29. Structure determination of 4.4′-trimethylenedipyridine from powder diffraction data
30. Structural rationalization directly from powder diffraction data: Intermolecular aggregation in 2-(methylsulfonyl)ethyl succinimidyl carbonate
31. Structural aspects of high-efficiency blue-emitting 2.5-bis- (trimethylsilyl)thiophene-S,S-dioxide and related materials
32. Ab initio structure determination of a peptide beta-turn from powder X-ray diffraction data
33. C-H...O hydrogen bond mediated chain reversal in a peptide containing a γ-amino acid residue, determined directly from powder X-ray diffraction data
34. Ab initio crystal structure determination of three pharmaceutical compounds from X-ray powder diffraction data
35. Tetramorphism of fananserine: p. T diagram and stability hierarchy from crystal structure determinations and thermodynamic studies
36. Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data
37. One-dimensional spin chains from Cu-II ions and 2,5-bis(pyrazol-l-yl)-1,4-dihydroxybenzene
38. Ab initio structure determination of triphenyl phosphite by powder synchrotron X-ray diffraction
39. Crystal structure solution of the dark red, light red and orange polymorphs of 5-methyl-2-[(2- nitro-4-methylphenyl) amino]-3-thiophenecarbonitrile by high resolution X-ray powder diffraction and simulated annealing techniques
40. Low-temperature crystal structure of S-camphor solved from powder synchrotron X-ray diffraction data by simulated annealing
41. Application of simulated annealing approach for structure solution of molecular crystals from X-ray laboratory powder data
42. Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data
43. A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data in a structural investigation of 5-bromonicotinic acid and solvates thereof
44. Structure solution of hydrogen bonded molecular solids from powder diffraction data
45. Ferroelectric alignment of NLO chromophores in layered inorganic lattices: Structure of a stilbazolium metal-oxalate from powder diffraction data
46. 2 metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques
47. Structure determination of two metal-organic complexes from high-resolution synchrotron powder diffraction data
48. Structure determination of two organometallic complexes from powder data using grid-search techniques
49. Synthesis and crystal structure determination of 6-phenyl-5-phenylsulfonyl-1,2,3,4-tetrahydropyrimidine-2-thione from neutron powder diffraction data
50. The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and C-13 and N-15 solid state NMR: A question of polymorphism in a given unit cell
51. Decafluoroquaterphenyl - crystal and molecular structure solved from X-ray powder data
52. Disordered crystal structure of pentamethylcyclopentadienylsodium as seen by high-resolution X-ray powder diffraction
53. Crystal structure of a rigid ferrocene-based macrocycle from high-resolution X-ray powder diffraction
54. The solid state structures of potassium and rubidium salicylate by high resolution X-ray powder diffraction
55. 2O, from X-ray powder data
56. 1-[(2-Nitrophenyl)hydrazono]-1H-naphthalen-2-one (Pigment Orange 2) from powder data
57. Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride
58. Sodium 4-(2-pyridinyldiazenyl)-resorcinolate monohydrate and ammonium 2,4-dinitro-1-naphthalenolate from powder diffraction data
59. Thermal isomerization pathway of 1-(4-nitrophenyl)-2-phenyllimino-2.5-dihydro-IH-pyrido[3.2-b]indole-3 -carbonitrile discovered by laboratory powder data
60. Charge-transfer complexes of metal dithiolenes, part XXVII - Chiral metal-dithiolene/viologen ion pairs: Synthesis and electrical conductivity
61. Docetaxel: Solid state characterisation by X-ray powder diffraction and thermogravimetry