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Example 8.2 ( Dinitros )

Example 8.2 ( Dinitros ) Application of rigid body groups for disordered parts of crystal structure . Chemical formula: C 7 H 12 N 4 O 2 Single crystal data measured with Oxford Diffraction four-circle diffractometer Input files: dinitros.hkl , dinitros.sum

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Example 8.2 ( Dinitros )

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  1. Example 8.2 (Dinitros) Application of rigid body groups for disordered parts of crystal structure. Chemical formula: C7H12N4O2 Single crystal data measured with Oxford Diffraction four-circle diffractometer Input files: dinitros.hkl, dinitros.sum Frame scaling, absorption correction: done with software of diffractometer

  2. Occ=0.738 Occ=0.262 Two disordered chairs.

  3. Rigid body description Actual position #1 Model molecule Placed arbitrarily It does not contribute to F Its atomic parameters are refined Actual position #2

  4. Symmetry of model molecule

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