Purpose

make_final is a simple utility tool designed to prepare CIF (Crystallographic Information File) data obtained from single-crystal X-ray diffraction experiments for journal submission.

The tool merges experimental CIF files with measurement condition files and generates a final CIF that can be directly checked using IUCr checkCIF.

Files

• cif_merge.ps1 (PowerShell script)
• make_final.bat (Windows batch file)

How to Use

1. Place cif_merge.ps1 and make_final.bat in the same folder
2. Put the target CIF file (e.g., hoge.cif) and measurement condition files (cif_od, texray.inf) into the same folder
3. Drag and drop all these files onto make_final.bat
4. Select the diffractometer in the command prompt (APEX-II / SPring-8 (BL02B1) / Rapid / 260417 ver.)
5. Select crystal shape and color, then press any key
6. A final CIF file hoge_final.cif will be created in the same folder

Using checkCIF

1. Upload hoge_final.cif to IUCr checkCIF
2. Copy the Moiety formula from the Datablock section
3. Paste it into _chemical_formula_moiety ? in the CIF file