Crystallography Open Database

Information card for entry 7012626

Preview

Coordinates	7012626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N4 O9 V2
Calculated formula	C26 H26 N4 O9 V2
SMILES	[V]12(=O)([OH][V]3(=O)([O]=C(O1)C)(OC(=O)C)[n]1ccccc1c1[n]3cccc1)(OC(=O)C)[n]1ccccc1c1[n]2cccc1
Title of publication	Mimicking the oxidized glutathione-VIVO2+ speciesAbbreviations used: bipy, 2,2'-bipyridine; phen, 1,10-phenanthroline; H3mpg, N-(2-mercaptopropionyl)glycine; H2mpgS‒S2‒, the oxidized-S,S dimer of H3mpg (see Scheme 1).
Authors of publication	Tolis, Evangelos J.; Manos, Manolis J.; Terzis, Aris; Raptopoulou, Catherine P.; Kabanos, Themistoklis A.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	5
Pages of publication	775
a	20.38 ± 0.01 Å
b	8.235 ± 0.004 Å
c	16.64 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2793 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections	0.1095
Weighted residual factors for significantly intense reflections	0.1
Goodness-of-fit parameter for all reflections	1.215
Goodness-of-fit parameter for significantly intense reflections	1.191
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
179830 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/26.	7012626.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.	7012626.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.	7012626.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012626.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012626.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012626.cif