Crystallography Open Database

Information card for entry 4344102

Preview

Coordinates	4344102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H125 B Fe N7 O6 V
Calculated formula	C92.94 H124.95 B Fe N7 O6 V
Title of publication	Partial Nitrogen Atom Transfer: A New Synthetic Tool to Design Single-Molecule Magnets.
Authors of publication	Ding, Mei; Rouzières, Mathieu; Losovyj, Yaroslav; Pink, Maren; Clérac, Rodolphe; Smith, Jeremy M.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	18
Pages of publication	9075 - 9080
a	19.5861 ± 0.0009 Å
b	19.5861 ± 0.0009 Å
c	76.34 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	25362 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1907
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.2986
Weighted residual factors for all reflections included in the refinement	0.3681
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4344102.cif
160481	2015-10-06	cif/ Updating files of 4344102 Original log message: Adding full bibliography for 4344102.cif.	4344102.cif
153870	2015-09-02	cif/ Adding structures of 4344102 via cif-deposit CGI script.	4344102.cif