Crystallography Open Database

Information card for entry 4310083

Preview

Coordinates	4310083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 N2 Ni O4 S16
Calculated formula	C38 H40 N2 Ni O4 S16
Title of publication	Electroactive Ligands: The First Metal Complexes of Tetrathiafulvenyl-Acetylacetonate
Authors of publication	Julien Massue; Nathalie Bellec; Stéphanie Chopin; Eric Levillain; Thierry Roisnel; Rodolphe Clérac; Dominique Lorcy
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8740 - 8748
a	9.883 ± 0.005 Å
b	23.837 ± 0.005 Å
c	12.395 ± 0.005 Å
α	90°
β	94.22 ± 0.005°
γ	90°
Cell volume	2912 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179139 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00.	4310083.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310083.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310083.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310083.cif