Crystallography Open Database

Information card for entry 4341331

Preview

Coordinates	4341331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H68 Co2 N2 O13
Calculated formula	C40 H68 Co2 N2 O13
Title of publication	Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes.
Authors of publication	Overgaard, Jacob; Walsh, James P. S.; Hathwar, Venkatesha R.; Jørgensen, Mads R V; Hoffman, Christina; Platts, Jamie A.; Piltz, Ross; Winpenny, Richard E. P.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11531 - 11539
a	24.68792 ± 0.00011 Å
b	19.45652 ± 0.0001 Å
c	9.75336 ± 0.00004 Å
α	90°
β	96.6302 ± 0.0004°
γ	90°
Cell volume	4653.61 ± 0.04 Å³
Cell temperature	90 ± 0.6 K
Ambient diffraction temperature	90 ± 0.6 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.018
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179516 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13.	4341331.cif
126960	2014-11-12	cif/ Updating files of 4341331, 4341332, 4341333, 4341334 Original log message: Adding full bibliography for 4341331--4341334.cif.	4341331.cif
125596	2014-10-21	cif/ Adding structures of 4341331 via cif-deposit CGI script.	4341331.cif