ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
The relation Sp = SL SR between the signs of the triplet phase products Sp, the multiple diffraction line profiles SL and the crystal lattice rotations SR is applied to the structure determination of a centrosymmetric Cs10Ga6Se14 crystal [space group C2/m, a = 18.233 (7), b = 12.889 (5), c = 9.668 (3) Å, β = 108.2°, z = 2]. This structure could not be solved by the ordinary MULTAN program, including MUL TAN-80. From the profile analysis of the multiple diffraction pattern of 311 using a four-circle single-crystal diffractometer with Cu Kα radiation, 12 phase relations among closely linked reflections are determined. Four possible sets of 14 reflection phases are deduced. Using these four sets as the starting phases for MULTAN-74, 225 correct phases are developed. The final E map shows all the atomic positions of Cs, Ga and Se. The structure refinement gives R = 0.047, Rw = 0.053 [1907 reflections with I 〉 2σ(I)]. Details about the procedure are given.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767383000185
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