How can I view displacement ellipsoids for CSD entries?
ConQuest and Mercury contain DOIs for recent publications where available. Links are provided to the original article from these DOIs (in the case of ConQuest via the CrossRef or IUCr buttons; in the case of Mercury via a hyperlink in the More Info, Structure window under Literature Reference. For some recent publications CIFs are provided on the publisher’s website as supplementary data thus the original CIF (which may contain Uequiv and Uij data) may be obtained in this way. In addition, links are also provided from ConQuest to CCDC’s online request form via deposition number hyperlinks. CIFs obtained using the online form may contain these data where provided by the publishing author. Can I output temperature factors from Mercury? Currently, temperature factors (Uequiv and Uij for CIFs/res files, ANISOU records for PDB files) are written only to SHELX res and PDB files from Mercury. How are the simulated powder diffraction patterns calculated? The calculation used to simulate powder
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