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
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.
- 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.
isotypic with Y2SrO4,, EXPO (DM),
- The application of resonant scattering techniques
to ab initio structure solution from powder data using SrSO4 as a test
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
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. 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,
Acta Cryst. A45 (1989) 833-839.
- Solving crystal structures from powder diffraction
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.
Armel Le Bail