Crystallography Open Database

Information card for entry 4348657

Preview

Coordinates	4348657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H68 Co0.95 Fe1.05 N4 O P3
Calculated formula	C43 H68 Co0.944 Fe1.056 N4 O P3
Title of publication	Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
Authors of publication	Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9725 - 9735
a	11.9236 ± 0.0007 Å
b	16.091 ± 0.001 Å
c	11.9417 ± 0.0007 Å
α	90°
β	105.033 ± 0.001°
γ	90°
Cell volume	2212.8 ± 0.2 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233231 (current)	2019-11-23	cif/ Adding structures of 4348656, 4348657 via cif-deposit CGI script.	4348657.cif