Crystallography Open Database

Information card for entry 7009477

Preview

Coordinates	7009477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Co N6 S4
Calculated formula	C14 H10 Co N6 S4
SMILES	c1cc(cc[nH+]1)c1cc[nH+]cc1.N(=C=S)[Co](N=C=S)(N=C=S)N=C=S
Title of publication	Organic‒inorganic hybrid materials assembled through weak intermolecular interactions. Synthesis, structures and non-linear optical properties of [4,4'-bipyH2][M(NCS)4] (M = Mn2+, Co2+ or Zn2+; 4,4'-bipy = 4,4'-bipyridine)
Authors of publication	Chen, Hong-Ji; Zhang, Ling-Zhi; Cai, Zhi-Gang; Yang, Guang; Chen, Xiao-Ming
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2463
a	12.858 ± 0.004 Å
b	13.019 ± 0.002 Å
c	5.452 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	912.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
179798 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/94.	7009477.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.	7009477.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.	7009477.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009477.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009477.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009477.cif