Crystallography Open Database

Information card for entry 4115952

Preview

Coordinates	4115952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 B Cl6 Co3 F4 N12
Calculated formula	C42 H32 B Cl6 Co3 F4 N12
Title of publication	A New Linear Tricobalt Compound with Di(2-pyridyl)amide (dpa) Ligands: Two-Step Spin Crossover of [Co3(dpa)4Cl2][BF4]
Authors of publication	Rodolphe Clérac; F. Albert Cotton; Kim R. Dunbar; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	2272 - 2278
a	11.3999 ± 0.0007 Å
b	20.913 ± 0.001 Å
c	19.752 ± 0.001 Å
α	90°
β	92.954 ± 0.003°
γ	90°
Cell volume	4702.7 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for all reflections	0.1443
Weighted residual factors for significantly intense reflections	0.1317
Goodness-of-fit parameter for all reflections	1.067
Goodness-of-fit parameter for significantly intense reflections	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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