Crystallography Open Database

Information card for entry 4319983

4319982 << 4319983 >> 4319984

Preview

Coordinates	4319983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H82 N6 Na O25 S3 V6
Calculated formula	C37 H69 N6 Na0.5 O25 S3 V6
SMILES	[V]1234(=O)[O]5CC[N]2(CCO)CC[O]26[Na]789%10[O]%11%12[V]%13(=O)([O]1CC[N]%13(CCO)CC%12)([O]1[V]%12%13%11(=O)[O]7(CC[N]%12(CCO)CC1)[V]12(=O)([O]%13CC[N]1(CCO)CCO)[O]1[V]276(=O)[O]9([V]695(=O)[O]2CC[N]9(CCO)CC[O]4%106)CC[N]7(CCO)CC1)[O]38.OC.SSSSSS
Title of publication	Vanadium, Molybdenum, and Sodium Triethanolamine Complexes Derived from an Assembly System Containing Tetrathiometalate and Triethanolamine
Authors of publication	Yihui Chen; Qiutian Liu; Yuheng Deng; Hongping Zhu; Changneng Chen; Hongjun Fan; Daizheng Liao; Enqing Gao
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3725 - 3733
a	14.374 ± 0.003 Å
b	14.486 ± 0.003 Å
c	15.152 ± 0.003 Å
α	73.94 ± 0.02°
β	80.29 ± 0.02°
γ	72.75 ± 0.02°
Cell volume	2882.5 ± 1.1 Å³
Cell temperature	293 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0691
Goodness-of-fit parameter for significantly intense reflections	1.57
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
289268 (current)	2024-02-02	Fixing some Z values and formulae	4319983.cif
287927	2023-12-01	cif/ Corrected the misspelt variants of the 'publ_section_references' data name in entries 1500046, 1567513, 1567514, 1567515, 4319983, 7008124, 7239987, 8102447.	4319983.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319983.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.	4319983.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 {}'	4319983.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319983.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319983.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' ) &	4319983.cif
16788	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319983 via cif-deposit CGI script.	4319983.cif