Tests voluntarily made on Previously Known Structures

Last update : January 2001

This part may contain comparison of (succesful) results from single-crystal and (eventually unsuccesful) from powder diffraction data. Only those papers dealing primarily with previously known structures are there together with some studies showing tests for solving ab initio structures, after having yet identified an isotypic compound. Among the following references, the cimetidine structure was cited for a time as an example showing the level of complexity that one could expect to solve (1991). Publications consisting in structure refinement from powder diffraction data, starting from an identified isotypic compound, are very numerous and in principle not included in this compendium which considers normally original compounds. However, recognition of an isotypy may occur well after the complete structure determination, because of non-evident relations in formula, large cell parameters differences, lack of recent databases (...).

- Accuracy of molecular structures determined from high-resolution powder diffraction. The example of m-fluorobenzoic acid
P. Pattison, K.D. Knudsen and A.N. Fitch,
J. Appl. Cryst. 33 (2000) 82-86.

- Prediction of crystal structures of two monosaccharides by potential energy minimisation
L. Smrcok, M. Durik and D. Tunega
Z. Kristallogr. 215 (2000) 254-259.
tests with HARDPACK, packing considerations.

- Ab initio structural approach on polycrystalline Y2-xCaxBaNiO5 (0 <= x <=  0.33) compounds
Massarotti V.  Capsoni D.  Bini M.  Altomare A.  Moliterni AGG.
Z. Kristall. 214(4):205-210, 1999.
,,EXPO (DM),

- X-ray diffraction study of polycrystalline Y2BaO4: a test of the new EXPO program
Massarotti V.  Capsoni D.  Bini M.  Altomare A.  Moliterni AGG.
Z. Kristall. 214(4):200-204, 1999.
Y2BaO4. Pnma,
isotypic with Y2SrO4,, EXPO (DM),

- The application of resonant scattering techniques to ab initio structure solution from powder data using SrSO4 as a test case
Burger K.  Cox D.  Papoular R.  Prandl W.
Journal of Applied Crystallography 31 (1998) 789-797.

- Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis
K. Shankland, W.I.F. David, T. Csoka and L. McBride
Int. J. Pharm. 165 (1998) 117-126
See also Shankland et al, IJP 165 (1998) 107-116

- X-ray powder diffraction ab initio structure solution of materials from solid state synthesis : the copper oxide case
V. Massarotti, D. Capsoni, M. Bini, A. Altomare and A.G.G. Moliterni
Z. Kristallogr. 213 (1998) 259-265

- Ab initio structure determination of Li2MnO3 from X-ray powder diffraction data
Massarotti V. Bini M. Capsoni D. Altomare A. Moliterni AGG.
Journal of Applied Crystallography 30 (1997) 123-127.

- J Appl. Cryst. 30 (1997) 968-974.

- The development of Monte Carlo methods for crystal structure solution from powder diffraction data - Simultaneous translation and rotation of a structural fragment within the unit cell,
M. Tremayne, B.M. Kariuki & K.D.M. Harris,
J. Appl. Cryst. 29 (1996) 211-214.

- Precision of a crystal structure derived from a synchrotron X-ray powder pattern. The structure od barium oxalate hydrate, BaC2O4.2H2O,
A.N. Christensen, R.G. Hazell, A.M.T. Bell & A. Altomare,
J. Phys. Chem. Solids 56 (1995) 1359-1362.

- An ab initio approach to crystal structure determination using high-resolution powder diffraction and computational chemistry techniques - Application to 6,13-dichlorotriphendioxazine,
P.G. Fagan, R.B. Hammond, K.J. Roberts, R. Docherty, A.P. Chorlton, W. Jones & G.D. Potts,
Chem. Mater. 7 (1995) 2322-2326.

- Experiences with a structure determination on the basis of powder data,
G. Bruderl, H. Burzlaff, W. Rothmmel, R. Spengler, H. Zimmermann & B. Perdikatsis,
Acta Cryst. B50 (1994) 45-50.

- The crystal structure of triphendioxazine as solved by a new ab initio method utilising high resolution powder diffraction and computational chemistry techniques,
P.G. Fagan, K.J. Roberts, R. Docherty, A.P. Chorlton, G.D. Potts & W. Jones,
Mol. Cryst. Liq. Cryst. 248 (1994) 277-289.

- Crystal structure determination from powder diffraction data by Monte Carlo methods,
K.D.M Harris, M. Tremayne, P. Lightfoot & P.G. Bruce,
J. Am. Chem. Soc. 116 (1994) 3543-3547.

- Ab initio structure determination from powder data using direct methods,
R. Spengler, H. Zimmermann, H. Burzlaff, J. Jansen, R, Peschar, H. Schenk,
Acta Crystallogr. B50 (1994) 578.

- Crystal structure of 2-[N-Morpholino]ethane sulfonic acid hydrate, C6H15NO5S,
A. Norlund Christensen, R.G. Hazell, M.S. Lehmann & M. Nielsen,
Acta Chem. Scand. 47 (1993) 753-756.

- Solving the crystal structure of Cd5(OH)8(NO3)2.2H2O from powder diffraction data. A comparison with single crystal data,
P. Benard, D. Louër & M. Louër,
Powder diffraction 6 (1991) 10-15.

- Crystal structure determination by neutron powder diffraction using structural and packing constraints,
P. G. Byrom & B.W. Lucas,
J. Appl. Cryst. 24 (1991) 1005-1008.

- The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation X-ray powder diffraction,
R.J. Cernik, A.K. Cheetham, C.K. Prout, D.J. Watkin, A.P. Wilkinson & B.T.M. Willis,
J. Appl. Cryst. 24 (1991) 222-226.

- A comparison of three sets of diffraction data for Al2Y4O9 : X-ray synchrotron powder data, X-ray single crystal data from Ag Kalpha radiation, and neutron single crystal data from 1.01 A neutrons,
A. Norlund Christensen & R.G. Hazell,
Acta Chem. Scand. 45 (1991) 226-230.

- Structure determination of LiMoP2O7 from multiphase powder X-ray diffraction data,
S.L. Wang, P.C. Wang & Y.P. Nieh,
J. Appl. Cryst. 23 (1990) 520-525.

- Crystal structure determination from low-resolution X-ray powder diffraction data.
C.C Wilson & J.W. Wadsworth,
Acta Cryst. A46 (1990) 258-262.

- Determination of crystal structures from poor-quality data using Patterson methods,
C.C. Wilson,
Acta Cryst. A45 (1989) 833-839.

- Solving crystal structures from powder diffraction data,
A. Norlund Christensen, M.S. Lehmann & M. Nielsen,
Aust. J. Phys. 38 (1985) 497-505.

- A systematic approximate method for the determination of structure factors from a powder diffractogram and its application to the solution of the structure of metavariscite,
J. Fayos & P. Salvador- Salvador,
J. Appl. Cryst. 4 (1971) 159-163.


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