Crystallography Open Database

Information card for entry 1518912

Preview

Coordinates	1518912.cif

Structure parameters

Formula	C26 H21 K N4 O16 W3
Calculated formula	C26 H21 K N4 O16 W3
SMILES	[W]12345([W]678([W]91([O]26)(O7)(O4)(OC(=O)C(=O)O9)[n]1ccccc1)(O3)(OC(=O)C(=O)O8)[n]1ccccc1)(OC(=O)C(=O)O5)[n]1ccccc1.[K+].[nH+]1ccccc1
Title of publication	Solid state structures of dinuclear and trinuclear tungsten and molybdenum complexes with single metal-metal bonds
Authors of publication	Barbara Modec; Peter Bukovec
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	226 - 234
a	37.154 ± 0.0004 Å
b	10.1654 ± 0.0001 Å
c	19.6631 ± 0.0002 Å
α	90°
β	114.239 ± 0.0005°
γ	90°
Cell volume	6771.77 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.0438
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
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.	1518912.cif
134493	2015-03-28	cif/ Adding structures of 1518912 via cif-deposit CGI script.	1518912.cif