期刊
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
卷 72, 期 -, 页码 250-260出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053273315024055
关键词
data scaling; RATIO method; absorption anisotropy; photocrystallography; residual analysis
资金
- National Science Foundation [CHE-1213223]
- National Institutes of Health, National Center for Research Resources [RR007707]
- US Department of Energy, Office of Basic Energy Sciences [W-31-109-ENG-38]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1213223] Funding Source: National Science Foundation
Two methods for scaling of multicrystal data collected in time-resolved photocrystallography experiments are discussed. The WLS method is based on a weighted least-squares refinement of laser-ON/laser-OFF intensity ratios. The other, previously applied, is based on the average absolute system response to light exposure. A more advanced application of these methods for scaling within a data set, necessary because of frequent anisotropy of light absorption in crystalline samples, is proposed. The methods are applied to recently collected synchrotron data on the tetra-nuclear compound Ag2Cu2L4 with L = 2-diphenylphosphino-3-methylindole. A statistical analysis of the weighted least-squares refinement residual terms is performed to test the importance of the scaling procedure.
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