Crystallography Open Database

Information card for entry 7042164

Preview

Coordinates	7042164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H300 Cl8 Fe4 N36 O32
Calculated formula	C216 H300 Cl8 Fe4 N36 O26.668
Title of publication	Molecular isomerism induced Fe(ii) spin state difference based on the tautomerization of the 4(5)-methylimidazole group.
Authors of publication	Han, Wang-Kang; Li, Zhi-Hua; Zhu, Wei; Li, Tao; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	13
Pages of publication	4218 - 4224
a	18.0504 ± 0.0009 Å
b	18.0504 ± 0.0009 Å
c	18.0504 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5881.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2464
Weighted residual factors for all reflections included in the refinement	0.2918
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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