Crystallography Open Database

Information card for entry 7009342

Preview

Coordinates	7009342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H40 N4 Ni P2 S4
Calculated formula	C56 H40 N4 Ni P2 S4
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal supramolecular motifs for [Ph4P]+ salts of [M(mnt)2]2−, [M(mnt)2]−, [{M(mnt)2}2]2−, [M(mnt)3]3− and [M(mnt)3]2− (mnt2− = maleonitriledithiolate) †
Authors of publication	Lewis, Gareth R.; Dance, Ian
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	18
Pages of publication	3176
a	11.223 ± 0.002 Å
b	15.164 ± 0.003 Å
c	14.67 ± 0.003 Å
α	90°
β	95.9 ± 0.03°
γ	90°
Cell volume	2483.4 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
179797 (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 7/00/93.	7009342.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.	7009342.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009342.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009342.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009342.cif