Crystallography Open Database

Information card for entry 4320812

4320811 << 4320812 >> 4320813

Preview

Coordinates	4320812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.73 H17.46 K6 O23 S4 W3
Calculated formula	C9.36 H9 K5 O20.5 S3 W2.5
Title of publication	Preparation and Crystal Structures of Formato Complexes of the [M^IV^~3~O~4~]^4+^ and [M^IV^~3~S~4~]^4+^ (M = Mo,W) Clusters. Convenient Precursors to the Corresponding Aqua Complexes
Authors of publication	Michael Brorson; Alan Hazell; Claus J. H. Jacobsen; Iver Schmidt; Jørgen Villadsen
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1346 - 1350
a	19.605 ± 0.006 Å
b	14.458 ± 0.007 Å
c	13.627 ± 0.005 Å
α	90°
β	118.94 ± 0.02°
γ	90°
Cell volume	3380 ± 2 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.055
Goodness-of-fit parameter for significantly intense reflections	1.224
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4320812.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4320812.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4320812.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4320812.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 {}'	4320812.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320812.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320812.cif
18125	2011-04-27	../uploads/cif-deposit/cod/cif Adding structures of 4320812 via cif-deposit CGI script.	4320812.cif