Crystallography Open Database

Information card for entry 4322299

Preview

Coordinates	4322299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H45 Nb O P2 S5
Calculated formula	C54 H45 Nb O P2 S5
SMILES	[Nb]12(SS1)(SS2)(Sc1ccccc1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Monomeric Niobium Persulfide Complexes: The Synthesis and Structural Characterization of Pentagonal-Pyramidal [Ph4P]2[Nb(E)(S2)2(SPh)] (E = O, S) Complexes
Authors of publication	Jung Woo Park; Sang Man Koo
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4898 - 4900
a	10.853 ± 0.002 Å
b	10.976 ± 0.001 Å
c	21.641 ± 0.003 Å
α	103.58 ± 0.01°
β	95.55 ± 0.01°
γ	101.42 ± 0.01°
Cell volume	2428.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.1001
Weighted residual factors for significantly intense reflections	0.0964
Goodness-of-fit parameter for all reflections	1.126
Goodness-of-fit parameter for significantly intense reflections	1.175
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
179325 (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 4/32/22.	4322299.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.	4322299.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.	4322299.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322299.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322299.cif
20570	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322299 via cif-deposit CGI script.	4322299.cif