Crystallography Open Database

Information card for entry 4321942

4321941 << 4321942 >> 4321943

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Coordinates	4321942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 K6 N12 O6 Se4 W4
Calculated formula	C12 K6.0002 N12 O6 Se4 W4
Title of publication	Synthesis, Structure, and Properties of Molybdenum and Tungsten Cyano Complexes with Cuboidal M4(μ3-E4) (M = Mo, W; E = S, Se, Te) Cores
Authors of publication	V. P. Fedin; I. V. Kalinina; D. G. Samsonenko; Y. V. Mironov; M. N. Sokolov; S. V. Tkachev; A. V. Virovets; N. V. Podberezskaya; M. R. J. Elsegood; W. Clegg; A. G. Sykes
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1956 - 1965
a	14.175 ± 0.001 Å
b	21.298 ± 0.002 Å
c	13.725 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4143.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	67
Hermann-Mauguin space group symbol	C m m a
Hall space group symbol	-C 2a 2
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179322 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19.	4321942.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4321942.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 {}'	4321942.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321942.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321942.cif
19806	2011-05-26	../uploads/cif-deposit/cod/cif Adding structures of 4321942 via cif-deposit CGI script.	4321942.cif