How to generate supporting files from the .CIF file for submission in the CCDC database? Kindly share any tutorial videos that could help me a lot. Thank you in advance.
Tajinder Kumar Saini
Create CIF File:Generate the primary CIF file (.CIF) that contains crystallographic information. This file is crucial and should adhere to the CIF format standards. Create Supporting Files: Structure Factors (Reflections) File (.hkl):If your crystallographic study involves X-ray diffraction, you may need to provide the structure factors file in the ".hkl" format. This file contains the measured diffraction data. Atomic Coordinate File (.xyz or .pdb):Include a file containing atomic coordinates, usually in XYZ or PDB format. This file provides information about the three-dimensional positions of atoms in the crystal structure. CheckCIF Report:Generate a CheckCIF report. CheckCIF is a tool provided by the International Union of Crystallography (IUCr) to validate CIF files. The report summarizes validation checks on your CIF data. Metadata and Documentation:Prepare a README or metadata file containing additional information about the crystallographic experiment. Include details such as the sample source, experimental conditions, and any relevant notes. Supplementary Information:If applicable, provide supplementary information files that support your crystallographic study. This could include additional data, images, or any other files relevant to the interpretation of the crystal structure. Compress Files:Compress all relevant files (CIF file, reflection file, atomic coordinate file, metadata, supplementary information) into a single compressed archive. Common archive formats include ZIP or TAR. Submission Process:Visit the CCDC website or contact the CCDC directly to inquire about their specific submission requirements. Follow the submission guidelines provided by CCDC, which may include using specific submission forms, completing metadata information online, or uploading files through a secure portal. Validation:Before submission, run a final validation check using tools like CheckCIF to ensure that your CIF file meets the required standards and does not contain errors. Submit Files:Submit the compressed archive containing all relevant files through the CCDC submission system.
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