DETERMINATION OF MOLECULAR CRYSTAL STRUCTURE Russian patent published in 2015 - IPC G01N23/20 

FIELD: physics.

SUBSTANCE: polycrystalline or powder-like material is prepared and subjected to monochromatic X-ray radiation. Diffraction patter is registered to define angular positions of gravity centres of all lines. Obtained pattern is indexed to define the parameters of elementary cell and spatial group. Obtained diffraction pattern is decomposed to the sum of integral intensities to find the structure via construction of nodal network and to define the molecule geometry by calculations. Structure parameters are defined to construct theoretical diffraction pattern. Obtained theoretical X-ray diffraction pattern is compared with experimental one to refine the structure. Note here that determination of atoms position in molecular crystal is effected by construction of nodal network and analysis of most probable points of atoms position by definite formulae and discrete refinement of various structural factors and electron density in every nodal network with probability evaluation.

EFFECT: simplifies analysis of both molecular and crystalline structure of polycrystalline specimens and powders.

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