Crystallography Open Database

Information card for entry 7042165

Preview

Coordinates	7042165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H81 Cl2 Fe N9 O8
Calculated formula	C57 H81 Cl2 Fe0.33 N9 O7.92
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	18.456 ± 0.0005 Å
b	18.456 ± 0.0005 Å
c	18.456 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6286.6 ± 0.3 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	0.1635
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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