Crystallography Open Database

Information card for entry 4338264

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Coordinates	4338264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H46 B2 Fe N6
Calculated formula	C55 H40 B2 Fe N6
Title of publication	Co-ligand and Solvent Effects on the Spin-Crossover Behaviors of PtS-type Porous Coordination Polymers.
Authors of publication	Chen, Xiang-Yi; Huang, Rong-Bin; Zheng, Lan-Sun; Tao, Jun
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5246 - 5252
a	17.5817 ± 0.001 Å
b	35.4511 ± 0.0013 Å
c	20.853 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	12997.5 ± 1.2 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	50
Hermann-Mauguin space group symbol	P b a n
Hall space group symbol	-P 2ab 2b
Residual factor for all reflections	0.2019
Residual factor for significantly intense reflections	0.1088
Weighted residual factors for significantly intense reflections	0.2501
Weighted residual factors for all reflections included in the refinement	0.2867
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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