Crystallography Open Database

Information card for entry 4319978

4319977 << 4319978 >> 4319979

Preview

Coordinates	4319978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 O6 W
Calculated formula	C6 O6 W
Title of publication	Electrochemical Synthesis, X-ray Single Crystal, IR Spectroscopic, and Quantum Chemical Investigation of Molybdenum and Tungsten Hexamethoxides
Authors of publication	Gulaim A. Seisenbaeva; Lars Kloo; Pia Werndrup; Vadim G. Kessler
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3815 - 3818
a	7.1164 ± 0.0019 Å
b	6.6414 ± 0.0018 Å
c	12.304 ± 0.003 Å
α	90°
β	90.047 ± 0.005°
γ	90°
Cell volume	581.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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
179279 (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 4/31/99.	4319978.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4319978.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319978.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319978.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319978.cif
16783	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319978 via cif-deposit CGI script.	4319978.cif