Crystallography Open Database

Information card for entry 4518818

Preview

Coordinates	4518818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H203 B2 F20 Fe12 N24 O40
Calculated formula	C156 H203 B2 F20 Fe12 N24 O40
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	16.8193 ± 0.001 Å
b	17.3271 ± 0.001 Å
c	21.1897 ± 0.0015 Å
α	107.161 ± 0.008°
β	99.537 ± 0.007°
γ	100.103 ± 0.007°
Cell volume	5651.6 ± 0.7 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1491
Residual factor for significantly intense reflections	0.1049
Weighted residual factors for significantly intense reflections	0.281
Weighted residual factors for all reflections included in the refinement	0.3259
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54187 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.	4518818.cif
266496	2021-06-17	cif/ Adding structures of 4518818 via cif-deposit CGI script.	4518818.cif