Crystallography Open Database

Information card for entry 1100906

Preview

Coordinates	1100906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N4 Ni S4
Calculated formula	C42 H30 N4 Ni S4
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
Duplicate of	2011575
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.	1100906.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.	1100906.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100906.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	1100906.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100906.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1100906.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.	1100906.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.	1100906.cif
178	2008-02-25	12 files corrected.	1100906.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/'	1100906.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100906.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.	1100906.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)	1100906.cif