A Case Study in Direct-Space Structure Determination from Powder X-ray Diffraction Data:  Finding the Hydrate Structure of an Organic Molecule with Significant Conformational Flexibility†

2005 ◽  
Vol 5 (6) ◽  
pp. 2084-2090 ◽  
Author(s):  
Zhigang Pan ◽  
Eugene Y. Cheung ◽  
Kenneth D. M. Harris ◽  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Diffraction Data ◽  
Structure Determination ◽  
Organic Molecule ◽  
Conformational Flexibility ◽  
Space Structure ◽  
X Ray Diffraction ◽  
X Ray

Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data

2009 ◽  
Vol 98 (6) ◽  
pp. 2113-2121 ◽  
Author(s):  
Minakshi Asnani ◽  
K. Vyas ◽  
Apurba Bhattacharya ◽  
Surya Devarakonda ◽  
Santu Chakraborty ◽  
...  
Keyword(s):  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Structure

scholarly journals Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D

2019 ◽  
Vol 1177 ◽  
pp. 310-316
Author(s):  
Analio J. Dugarte-Dugarte ◽  
Jacco van de Streek ◽  
Antonio M. dos Santos ◽  
Luke L. Daemen ◽  
Alexander A. Puretzky ◽  
...  
Keyword(s):  
Diffraction Data ◽  
Structure Determination ◽  
Energy Minimization ◽  
X Ray Diffraction ◽  
X Ray

Crystal structure of Tris(ethane-1,2-diamine)nickel(II) diperchlorate monohydrate

1978 ◽  
Vol 31 (2) ◽  
pp. 415 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
AC Willis
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Diffraction Data ◽  
Structure Determination ◽  
Title Compound ◽  
Thermal Motion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Very High

The crystal structure of the title compound, [Ni(en)3] (ClO4)2,H2O, has been determined from single-crystal X-ray diffraction data at 295(1) K and refined by least squares to a residual of 0.093 for 1400 'observed' reflections. Crystals are orthorhombic, P bca, a 17.043(7), b 15.922(6), c 13.496(5) Ǻ, Z 8. The precision of the structure determination is adversely affected by very high perchlorate thermal motion. <Ni-N> is 2.13 Ǻ.

Advantages of a Redefinition of Variable-Space in Direct-Space Structure Solution from Powder X-Ray Diffraction Data

ChemPhysChem ◽  
2007 ◽  
Vol 8 (5) ◽  
pp. 650-653 ◽  
Author(s):  
Zhongfu Zhou ◽  
Veronique Siegler ◽  
Eugene Y. Cheung ◽  
Scott Habershon ◽  
Kenneth D. M. Harris ◽  
...  
Keyword(s):  
Diffraction Data ◽  
Space Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Variable Space
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