Crystallography Open Database

Information card for entry 4518819

Preview

Coordinates	4518819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H131 B3 F18 Fe6 N13 O14
Calculated formula	C116 H131 B3 F18 Fe6 N13 O14
Title of publication	Synthesis and Characterization of Symmetrically versus Unsymmetrically Proton-Bridged Hexa-Iron Clusters
Authors of publication	De Silva, D. Nirosha T.; Dais, Tyson N.; Jameson, Geoffrey B.; Cutler, Daniel J.; Brechin, Euan K.; Davies, Casey G.; Jameson, Guy N. L.; Plieger, Paul G.
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	25
Pages of publication	16661 - 16669
a	17.9936 ± 0.0004 Å
b	37.0613 ± 0.0007 Å
c	20.437 ± 0.0014 Å
α	90°
β	113.409 ± 0.008°
γ	90°
Cell volume	12507 ± 1.2 Å³
Cell temperature	163 K
Ambient diffraction temperature	163 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	0.1894
Residual factor for significantly intense reflections	0.1012
Weighted residual factors for significantly intense reflections	0.2518
Weighted residual factors for all reflections included in the refinement	0.3043
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266966 (current)	2021-07-04	cif/ Updating files of 4518818, 4518819 Original log message: Adding full bibliography for 4518818--4518819.cif.	4518819.cif
266497	2021-06-17	cif/ Adding structures of 4518819 via cif-deposit CGI script.	4518819.cif