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Crystal Structure Analysis Utilizing Rigid Body Groups

Utilize rigid body groups to analyze crystal structure disorder. Chemical formula: C7H12N4O2. Single crystal data collected with Oxford Diffraction four-circle diffractometer. Input files include dinitros.hkl and dinitros.sum for scaling and absorption correction. Two disordered chairs with different occupancies. Rigid body description of model molecule with refined atomic parameters based on symmetry.

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Crystal Structure Analysis Utilizing Rigid Body Groups

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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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