DATA PREPARATION / PUBLICATION


Once the crystal structure is collected, structural determination and validation will be performed. In the case publishable data has been collected and validated, you will be provided with the following files for presenting and  publishing the data:

-          High resolution color pictures highlighting the molecular geometry of the compound and any interactions found in the solid state

-          Description of the experimental setup and method of structure determination

-          Crystallographic information tables (unit cell, space group, refinement parameters)

-          Structural parameters table (bond lengths and angles, atomic coordinates, displacement parameters)

-          Crystallographic Information File (.cif)  

-          Summary of structural features present in the extended structure (intra/intermolecular interactions including π –interactions, hydrogen bonding, halide interactions)

If the quality of the crystal sample collected does not allow for high quality data or issues with structure determination, the sample will be returned and strategies to grow a better crystal will be discussed.

Once a manuscript is ready to be submitted, the crystallographic data has to be submitted to the Cambridge Crystallographic Data Centre (CCDC). The CCDC will provide a CIF number which will be assigned to the structure and needs to be included in the submission manuscript. In addition, please allow the crystallographer to proofread the manuscript in order to ensure that all necessary data regarding the crystallographic experiments and structure descriptions are accurate. All crystallographers involved in collecting, solving and preparing data needs to be included in the author list.