Crystallography Open Database

Information card for entry 2011575

2011574 << 2011575 >> 2011576

Preview

Coordinates	2011575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N4 Ni S4
Calculated formula	C42 H30 N4 Ni S4
SMILES	[Ni]12(SC(SCc3ccccc3)=N[N]1=C1c3ccccc3c3ccccc13)SC(SCc1ccccc1)=N[N]2=C1c2c(c3c1cccc3)cccc2
Title of publication	Intra- and intermolecular C—H...π interactions in bis[benzyl 3-(fluoren-9-ylidene)dithiocarbazato-N^3^,S]nickel(II)
Authors of publication	Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Wu, Ji; Tian, Yu-Peng; Xie, Fu-Xin; Shao, Ze-Huai; Li, Sheng-Li
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	2000
Journal volume	56
Journal issue	11
Pages of publication	1321 - 1322
a	8.9463 ± 0.0001 Å
b	21.7605 ± 0.0001 Å
c	19.0038 ± 0.0002 Å
α	90°
β	100.69 ± 0.001°
γ	90°
Cell volume	3635.38 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.082
Residual factor for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
218380 (current)	2019-09-17	cif/ Updated bibliographical information in entries 1100906, 2011575.	2011575.cif
218379	2019-09-17	cif/ Marked entry 1100906 as duplicates of entry 2011575. Updated entries with the information that was exclusive to their duplicates.	2011575.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2011575.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	2011575.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2011575.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2011575.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2011575.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2011575.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2011575.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2011575.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2011575.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2011575.cif