Crystallography Open Database

Information card for entry 7107772

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Coordinates	7107772.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(abpt)2(NCS)2
Formula	C26 H20 Fe N14 S2
Calculated formula	C25.9999 H20 Fe0.99995 N13.9999 S1.9999
Title of publication	A long-lived photo-induced metastable state of linkage isomerization accompanied with a spin transition
Authors of publication	Chou-Fu Sheu; Che-Hsiu Shih; Kunihisa Sugimoto; Bing-Ming Cheng; Masaki Takata; Yu Wang
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	5715
a	10.6323 ± 0.0003 Å
b	15.8857 ± 0.0004 Å
c	17.2296 ± 0.0007 Å
α	90°
β	105.913 ± 0.0007°
γ	90°
Cell volume	2798.58 ± 0.16 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.4959 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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