Results of X-ray Structure Determination

The usual services performed in the Molecular Structure Laboratory:

- 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, based on a successful solution of the structure, which consists of:

*.DOC (MsWord file can be opened also on Mac's) with collection procedures, color picture with molecular structure, complete set of tables with geometrical and thermal parameters, color JPG picture of molecule and ORTEP of molecular structure with labeling. Tables included are atomic coordinates, bond length and angles, least-square planes, torsion angles and structure factor tables.

*.RES file in SHELX format, which is a standard output for almost all available X-ray software packages. ASCII format

*.CIF file - ASCII Crystallographic Information File tested with PLATON routine (checking requirements for publication).

*.JPG file- the color picture with thermal ellipsoids obtained with Bruker XSHELL software. JPG-format

*.HPG file - black and white ORTEP diagram in HPGL format

*.EML file - the PLATON testing output with comments in ASCII format.

Presently, almost all journals require deposition of X-ray structure determination data 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 a web site .