Crystallography Open Database

Information card for entry 4339661

Preview

Coordinates	4339661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 O18 V4
Calculated formula	C30 H46 O18 V4
SMILES	C1(=[O][V]23(OC(=C1)C)([O]1CC4(C[O]56[V]78(OC(=CC(=[O]7)C)C)([O]7[V]96([O]=C(C=C(O9)C)C)([O]62[V]215([O]=C(C=C(O2)C)C)[O]8CC(C7)(C6)CO)[O]3C4)=O)CO)=O)C
Title of publication	Synthesis, structural, and magnetic studies on a redox family of tetrametallic vanadium clusters: {VIV4}, {VIII2VIV2}, and {VIII4} butterfly complexes.
Authors of publication	Tidmarsh, Ian S.; Scales, Emma; Brearley, Paul R.; Wolowska, Joanna; Sorace, Lorenzo; Caneschi, Andrea; Laye, Rebecca H.; McInnes, Eric J. L.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9743 - 9753
a	15.6887 ± 0.0016 Å
b	13.5545 ± 0.0014 Å
c	17.3368 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3686.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
179499 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339661.cif
117458	2014-06-15	cif/ Adding structures of 4339661 via cif-deposit CGI script.	4339661.cif