Crystallography Open Database

Information card for entry 4106907

Preview

Coordinates	4106907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H51 Co N5 O0.5 S2
Calculated formula	C47 H51 Co N5 O0.5 S2
Title of publication	Single-Molecule Magnet Behavior with a Single Metal Center Enhanced through Peripheral Ligand Modifications
Authors of publication	Titel Jurca; Ahmed Farghal; Po-Heng Lin; Ilia Korobkov; Muralee Murugesu; Darrin S. Richeson
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15814 - 15817
a	16.2916 ± 0.0005 Å
b	18.644 ± 0.0006 Å
c	15.7275 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4777.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.1705
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106907.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106907.cif
54421	2012-04-26	cif/ Adding structures of 4106907 via cif-deposit CGI script.	4106907.cif