Information card for entry 7023051

Structure parameters

• Chemical name: catena-Poly[[bis(benzoato-K2O,O')bis(mu-benzoato-KO:KO')bis(mu-pyrazine-KN,KN') diiron(II)]-benzoic acid (1/1)]
• Formula: C21.5 H17 Fe N2 O5
• Calculated formula: C21.5 H17 Fe N2 O5
• Title of publication: Cu(I), Co(II) and Fe(II) coordination polymers with pyrazine and benzoate as ligands. Spin crossover, spin canting and metamagnetism phenomena.
• Authors of publication: Amo-Ochoa, Pilar; Castillo, Oscar; Zamora, Félix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13453 - 13460
• a: 7.268 ± 0.007 Å
• b: 9.209 ± 0.006 Å
• c: 15.814 ± 0.009 Å
• α: 95.72 ± 0.04°
• β: 92.91 ± 0.05°
• γ: 109.02 ± 0.05°
• Cell volume: 991.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2462
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No