View EntryDate of entry : 30/05/2016


The Z' = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate
governed by C--H...O hydrogen bonds

Dey, Somnath; Sch"onleber, Andreas; Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Larsen, Finn Krebs Acta Crystallographica, Section B 72 372 - 380 (2016)

[ B-IncStrDB ID: 11752ErO4oI ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Commensurate Supercell Matrix

600
010
001

Chemical Properties

Structural Formula Sum: C12 H30 Co1 N11 O9   [Help]
Weight: 531.4 Daltons  [Help]

Crystallographic Properties

a: 8.4283(10) Å  [Help]
b: 14.5984(10) Å  [Help]
c: 15.7057(10) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 89.9943(3) °  [Help]
Volume: 1932.42(3) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: C21(αβ0)0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.39 &mm;  [Help]
Description of the crystal: prismatic   [Help]
Absorption-correction type: multi-scan   [Help]
Intensity Measure Temperature: 95 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.50917 Å  [Help]
Intensities measure method: φω   [Help]
Total measured intensities #: 86748   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 59443   [Help]
# of observed reflections: 19292   [Help]
Residual factor for the observed reflns.: 0.0493   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 95 K  [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.50917 Å  [Help]
_diffrn_measurement_device_type: MARCCD   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)