Crystallography Open Database

Information card for entry 4122874

Preview

Coordinates	4122874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 B Co F3 Fe N16 O5 S
Calculated formula	C48 H35 B Co F3 Fe N16 O5 S
Title of publication	Metal-to-Metal Electron Transfer in Co/Fe Prussian Blue Molecular Analogues: The Ultimate Miniaturization.
Authors of publication	Koumousi, Evangelia S.; Jeon, Ie-Rang; Gao, Qian; Dechambenoit, Pierre; Woodruff, Daniel N.; Merzeau, Pascal; Buisson, Lionel; Jia, Xiaolu; Li, Dongfeng; Volatron, Florence; Mathonière, Corine; Clérac, Rodolphe
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15461 - 15464
a	18.6572 ± 0.0009 Å
b	15.2008 ± 0.0008 Å
c	17.5964 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4990.4 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	9
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2348
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122874.cif
127050	2014-11-12	cif/ Updating files of 4122873, 4122874, 4122875, 4122876, 4122877 Original log message: Adding full bibliography for 4122873--4122877.cif.	4122874.cif
126034	2014-10-30	cif/ Adding structures of 4122874 via cif-deposit CGI script.	4122874.cif