Crystallography Open Database

Information card for entry 4338260

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Coordinates	4338260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H40 Fe N6 Se2
Calculated formula	C55 H40 Fe N6 Se2
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	16.9134 ± 0.0007 Å
b	40.299 ± 0.004 Å
c	35.5326 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	24219 ± 3 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1823
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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