Ab initio structure solution and thermal stability evaluation of a new Ca(ii) 3D coordination polymer using synchrotron powder X-ray diffraction data

CrystEngComm ◽  
2017 ◽  
Vol 19 (39) ◽  
pp. 5857-5863 ◽  
Author(s):  
Fredrik Lundvall ◽  
David S. Wragg ◽  
Ponniah Vajeeston ◽  
Pascal D. C. Dietzel ◽  
Helmer Fjellvåg
Keyword(s):  
Thermal Stability ◽  
Thermal Properties ◽  
High Resolution ◽  
Coordination Polymer ◽  
Diffraction Data ◽  
Stability Evaluation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Ab Initio Structure

A new calcium-based coordination polymer was synthesized using 4,4′-dimethoxy-3,3′-biphenyldicarboxylic acid as the linker. The thermal properties are investigated by high resolution synchrotron PXRD, TGA and DFT.

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

D-67 High-Resolution X-ray Diffraction Data Analysis From The Partly Relaxed Semiconductor Structures

2009 ◽  
Vol 24 (2) ◽  
pp. 171-171
Author(s):  
A. Ulyanenkov ◽  
A. Benediktovitch ◽  
I. Feranchuk ◽  
B. He ◽  
H. Ress
Keyword(s):  
Data Analysis ◽  
High Resolution ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Semiconductor Structures

Structure solution of a novel aluminium methylphosphonate using a new simulated annealing program and powder X-ray diffraction data

2002 ◽  
pp. 808-809 ◽  
Author(s):  
Mark Edgar ◽  
Vinton J. Carter ◽  
David P. Tunstall ◽  
Paramjit Grewal ◽  
Vincent Favre-Nicolin ◽  
...  
Keyword(s):  
Simulated Annealing ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution

Revisit of α-Chitin Crystal Structure Using High Resolution X-ray Diffraction Data

2009 ◽  
Vol 10 (5) ◽  
pp. 1100-1105 ◽  
Author(s):  
Pawel Sikorski ◽  
Ritsuko Hori ◽  
Masahisa Wada
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

In situ structure solution of helical sulphur at 3GPa and 400ºC

2001 ◽  
Vol 216 (8) ◽  
Author(s):  
W. A. Crichton ◽  
G. B. M. Vaughan ◽  
M. Mezouar
Keyword(s):  
Global Optimization ◽  
Simulated Annealing ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Structure Solution

AbstractThe structure of a 2-chain helical form of sulphur with 9 atoms per unit-cell has been determined from powder synchrotron x-ray diffraction data obtained at 3 GPa and 400ºC, using a combination of global optimization, simulated annealing and Rietveld refinement techniques. Final refinement of the structure in trigonal space group

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