caa a22 4500 378912585 CHVBK 20180305123545.0 cr unu---uuuuu 161128e20041201xx s 000 0 eng 10.1524/zkri.219.12.813.55870 doi (NATIONALLICENCE)gruyter-10.1524/zkri.219.12.813.55870 Multicrystal approach to crystal structure solution and refinement [Elektronische Daten] [Gavin B. M. Vaughan, Soeren Schmidt, Henning F. Poulsen] We present a method in which the contributions from the individual crystallites in a polycrystalline sample are separated and treated as essentially single crystal data sets. The process involves the simultaneous determination of the orientation matrices of the individual crystallites in the sample, the subsequent integration of the individual peaks, and filtering and summing of the subsequent integrated intensities, in order to arrive at a single-crystal like data set which may be treated normally. In order to demonstrate the method, we consider as a test case a small molecule structure, cupric acetate monohyrade. We show that it is possible to obtain a single-crystal quality structure solution and refinement, in which accurate anisotropic thermal parameters and hydrogen atom positions are obtained. © 2004 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Vaughan Gavin B. M. aut Schmidt Soeren aut Poulsen Henning F. aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/12(2004-12-01), 813-825 2194-4946 219:12<813 2004 219 zkri https://doi.org/10.1524/zkri.219.12.813.55870 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.219.12.813.55870 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vaughan Gavin B. M. aut NATIONALLICENCE 700 1- Schmidt Soeren aut NATIONALLICENCE 700 1- Poulsen Henning F. aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/12(2004-12-01), 813-825 2194-4946 219:12<813 2004 219 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter