Crystallography Open Database

Information card for entry 7103053

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Coordinates	7103053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 Cl Fe2 N12.5 O15
Calculated formula	C9 H12 Cl Fe2 N12 O13.99
Title of publication	Pressure effects and Mössbauer spectroscopic studies on a 3D mixed-valence iron spin-crossover complex with NiAs topology.
Authors of publication	Bai, Yue-Ling; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Zheng, Shao-Liang; Oshida, Kazuyoshi; Einaga, Yasuaki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	15
Pages of publication	1753 - 1755
a	10.7401 ± 0.0003 Å
b	10.74 Å
c	23.0238 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	2299.98 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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