Information card for entry 2100160

Structure parameters

• Chemical name: trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate
• Formula: C12 H24 Cl Mn N6 O6
• Calculated formula: C12 H24 Cl Mn N6 O6
• Title of publication: Structure refinement of a twinned pseudo-symmetric crystal of [Mn(C~10~H~24~N~4~)(NCO)~2~]^+^·ClO_4^-
• Authors of publication: A. David Rae; Susanne Mossin; Henning O. Sørensen
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: 407 - 417
• a: 30.5936 ± 0.001 Å
• b: 18.8967 ± 0.0003 Å
• c: 12.8288 ± 0.0005 Å
• α: 90.18 ± 0.002°
• β: 111.561 ± 0.002°
• γ: 90.083 ± 0.002°
• Cell volume: 6897.5 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No