X-ray Structure Determination Outputs

The usual services performed in the Molecular Structure Laboratory include:

  • Crystal selection and mounting
  • Unit cell determination
  • Database search to confirm the structure is new
  • Structure solution and refinement
  • Calculations requested by the customer
  • Complete X-ray Structure Determination report in CIF format.

The results X-ray Structure Determination report can be found at CIF Cloud  in a directory of your research group under the subdirectory /Single Crystal/. Each structure has the designated number : NnnXXX, where Nnn - first letters of the family name of your supervisor and XXX - consecutive number. The results are presented as a set of files: 

  • NnnXXX.HTML (Optional) file. Can be opened with any Internet Browser, It includes experimental part, data collection procedures, complete set of tables with atomic coordinates, geometrical and thermal parameters and  bond length and angles.
  • NnnXXX_final.CIF file - ASCII Crystallographic Information File. This file contains ALL outputs and ALL relevant information required for publication!!!. This file can be opened with majority of crystallographic softwareAll experimental and refinement information is included, however it must be revised and extended before publication. Public domain software Mercury (to analyze results) and EnCIFer ( for editing CIF before publication) can be used together with other crystallographic software packages.
  • Platon_NnnXXX.DOCX The output of PLATON/CHECKCIF routine with ORTEP style color picture. 
  • NnnXXX_label.JPG (Optional) file- the color picture with numbering and thermal ellipsoids obtained with Bruker XSHELL software. JPG-format
  • NnnXXX.JPG (Optional) file - the color picture with thermal ellipsoids obtained with Bruker XSHELL software. JPG-format
  • NnnXXX.xlsx file - the form submitted with a sample which has proposed and billing information.

Presently, almost all journals require deposition of X-ray structure results to CCDC (structures with at least one "organic" carbon atom) or ISD ( for inorganic structures) in CIF format .  All relevant information can be found on the IUCr website .