FAQs
For questions not addressed by a support solution here, please Contact Us. Please do include a description of the problem as well as your operating system and version.
What can we help you with?
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What data format is available for download from the Access Structures service?
… The free Access Structures service offers downloads in a CIF file format. A successful search (using either the deposition number, DOI of the journal article …
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Mercury will not read my CIF input file. What am I doing wrong?
… the case of CIFs, the spacegroup must be specified with at least one of the following: _symmetry_space_group_name_h-m _symmetry_equiv_pos_as_xyz _symmetry …
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Can I deposit large CIFs that include reflection data?
… Yes, the CCDC is able to accept all CIF files. Some CIF files contain additional information that results in very large files sizes (for example CIFs generated …
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Can I get access to structure factor data associated with a structure?
… service offers three options (Download Modes) for crystal data that may provide structure factor data if available: The Deposited CIF option will provide the CIF …
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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 …
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When using the Access Structures service the 3D structure took a long time to load
… The 3D structure may take a few seconds to load. While the 3D structure is loading you can still use the page and download the deposited CIF for the structure …
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How do I obtain further information relating to CIF data items?
… Valid CIF data names and the permitted data value type(s) for each name are expressed in a computer-readable dictionary, where the dictionary syntax is defined …
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How can I find crystal structures analysed at high pressure in the CSD?
… from the CIF field _diffrn_ambient_pressure (see https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_ambient_pressure.html). As part of the data …
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How can I deposit large CIF files?
… CIF files up to 50MB in size can be deposited directly using the online deposition service available here. If the CIF you wish to upload exceeds 50MB …
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Can I revise my data once they have been submitted and, if applicable, keep the same deposition number?
… Please submit your revised CIF(s) (and structure factor files) to the CCDC before re-submitting your manuscript to publishers so that any referees …
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