Crystallography Open Database

Information card for entry 4348656

Preview

Coordinates	4348656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H72 Cl Co1.05 Fe0.95 N4 P3
Calculated formula	C44 H72 Cl Co1.054 Fe0.946 N4 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	11.7539 ± 0.0008 Å
b	16.248 ± 0.0011 Å
c	23.9122 ± 0.0015 Å
α	90°
β	101.641 ± 0.001°
γ	90°
Cell volume	4472.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.4133 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4348656.cif