![]() Within a CIF, each block code should be unique and no two data blocks can have the same block code. The block code is a name string for the data to help identify the structure. A CIF can contain multiple data blocks.Ī data block begins with the string ‘data_’ to signify the start of the structural information. The information for one structure/experiment is called a data block. We will describe it in the following section. The CIF contains the crystallographic information for a structure in a well-defined and standardised format. enCIFer syntax checking is also embedded into the CCDCs online deposition service enabling you to check and correct the format of your CIFs as well as enhance your datasets during the deposition process.įurther information about enCIFer, including a user guide and tutorials, can be found here. enCIFer can also identify syntax violations and contains two data entry wizards: one for experimental data about your structure and the other for publication details, to help you ensure you’ve provided as much information as possible about your structure. The CCDC has a free CIF reader and editor called enCIFer, which has some handy additional features such as colour coding, syntax checking and the ability to visualise the structural information in 3D. CIFs can also be read by humans in many text editors. Many crystallographic programs can read and extract information from a CIF. The CIF format was specifically designed to be readable by both humans and machines. When producing a CIF, it is important to include as much information about your structure in your CIF to ensure your data is reproducible. This is the data that the crystal structure model is refined against, which comes from the processing of the experimental diffraction data or images. Most CIFs deposited to the CCDC also contain reflection intensity data (or. ![]() However, some items may not be included in the CIF as they are not relevant to a particular experiment or may be missed by the program (if they are included in log files created by other programs that were not kept in the final refinement folder or if the refinement package being used does not check them when compiling the final CIF). ![]() Many crystallographic programs include most information automatically when the CIF is made. The material that is included within a CIF varies and depends on what information the authors of the structure incorporated, as well as the technique and program used. What is in a CIF? What kind of information can I find in the CIF?Ī CIF contains information about the crystal structure (such as unit cell values, atom names and their coordinates and any structural model quality indicators, e.g., R Factor) as well as any details of the diffraction experiment (such as temperature, pressure, experimental wavelength and the type and name of equipment used) and any data processing undertaken (such as the programs used to process the data). ![]() However, being able to read and find information within a CIF is useful and can help you ensure you provide complete crystallographic information for your structures, as well as interrogate the data of others. CIF information has a specific structure or format that needs to be followed to allow crystallographic programs to read the file.ĬIFs are usually created automatically by the program used to process or refine crystallographic data this means it is very unlikely that you will need to create a CIF from scratch (and we don’t recommend editing CIFs by hand). A CIF or Crystallographic Information File is the standard format for storing crystallographic structural data. ![]()
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