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Example 1: Zn

Example 1: Zn Application of Jana2006 to simple organometallic structure. Creating jobname, reading input files, determination of symmetry, solving structure with charge flipping, editing of atomic parameters, refinement, hydrogen assignment. Chemical formula: (NH 3 CH 2 CH 2 NH 3 ) 2 ZnCl 6

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Example 1: Zn

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  1. Example 1: Zn Application of Jana2006 to simple organometallic structure. Creating jobname, reading input files, determination of symmetry, solving structure with charge flipping, editing of atomic parameters, refinement, hydrogen assignment. Chemical formula: (NH3CH2CH2NH3)2ZnCl6 Single crystal data measured with Oxford Diffraction four-circle diffractometer Input files: Zn.hkl, Zn.sum Frame scaling, absorption correction: done with software of diffractometer

  2. Data import Determination of symmetry Charge flipping Anisotropic ADP Hydrogens to carbon Hydrogens to nitrogen

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