Crystallography Open Database

Information card for entry 4120527

4120526 << 4120527 >> 4120528

Preview

Coordinates	4120527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.5 H74.5 B4 F16 Fe2 N17 O0.5
Calculated formula	C59.5 H74.5 B4 F16 Fe2 N17 O0.5
Title of publication	Remarkable Scan Rate Dependence for a Highly Constrained Dinuclear Iron(II) Spin Crossover Complex with a Wide Thermal Hysteresis Loop.
Authors of publication	Kulmaczewski, Rafal; Olguín, Juan; Kitchen, Jonathan A.; Feltham, Humphrey L. C.; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	3
Pages of publication	878 - 881
a	16.422 ± 0.002 Å
b	12.2868 ± 0.0016 Å
c	35.081 ± 0.005 Å
α	90°
β	93.898 ± 0.008°
γ	90°
Cell volume	7062.1 ± 1.6 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.2793
Weighted residual factors for all reflections included in the refinement	0.3093
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120527.cif
106553	2014-03-15	cif/ Adding structures of 4120527 via cif-deposit CGI script.	4120527.cif