Crystallography Open Database

Information card for entry 4129510

Preview

Coordinates	4129510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90.1 H67.3 Cl1.78 F9 Fe4 N12 O13.55 S3
Calculated formula	C90.0986 H67.301 Cl1.782 F9 Fe4 N12 O13.5519 S3
Title of publication	Nitric oxide activation by distal redox modulation in tetranuclear iron nitrosyl complexes.
Authors of publication	de Ruiter, Graham; Thompson, Niklas B.; Lionetti, Davide; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	44
Pages of publication	14094 - 14106
a	15.456 ± 0.0007 Å
b	15.4962 ± 0.0007 Å
c	19.2923 ± 0.001 Å
α	99.6189 ± 0.0019°
β	94.3724 ± 0.0019°
γ	93.4051 ± 0.0018°
Cell volume	4530.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
240218 (current)	2019-11-25	cif/ Adding structures of 4129510 via cif-deposit CGI script.	4129510.cif