Crystallography Open Database

Information card for entry 1514845

Preview

Coordinates	1514845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H162 Cu6 N12 O88.66 V30
Calculated formula	C76 Cu6 N12 O88.5 V30
Title of publication	Oxidation-driven self-assembly gives access to high-nuclearity molecular copper vanadium oxide clusters
Authors of publication	Forster, Johannes; Rösner, Benedikt; Fink, Rainer H.; Nye, Leanne C.; Ivanovic-Burmazovic, Ivana; Kastner, Katharina; Tucher, Johannes; Streb, Carsten
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	418
a	20.411 ± 0.003 Å
b	20.411 ± 0.003 Å
c	40.34 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	14554 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514845.cif
110284	2014-04-18	cif/ Adding structures of 1514845, 1514846 via cif-deposit CGI script.	1514845.cif