Crystallography Open Database

Information card for entry 7009691

Preview

Coordinates	7009691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N2 Ni S2
Calculated formula	C28 H24 N2 Ni S2
SMILES	[Ni]12(Sc3c([N]1=Cc1cc(ccc1)C)cccc3)Sc1c([N]2=Cc2cccc(c2)C)cccc1
Title of publication	CH/π interaction in nickel(II) complexes derived from 2-substituted benzothiazolines
Authors of publication	Kawamoto, Tatsuya; Kushi, Yoshihiko
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	17
Pages of publication	3022
a	12.163 ± 0.005 Å
b	14.804 ± 0.005 Å
c	7.028 ± 0.006 Å
α	90.06 ± 0.05°
β	106.8 ± 0.05°
γ	86.29 ± 0.03°
Cell volume	1208.7 ± 1.3 Å³
Cell temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.098
Goodness-of-fit parameter for significantly intense reflections	2.134
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
277881 (current)	2022-09-15	cif/7/00/96/ Properly added the explicit space group operation list that was mentioned in an earlier changelog entry.	7009691.cif
277880	2022-09-15	cif/7/00/96/ Added the '_chemical_formula_sum' data item in entry 7009691 after consulting the original publication.	7009691.cif
277879	2022-09-15	cif/7/00/96/ Added an explicit space group operation list and updated space group information in entry 7009691.	7009691.cif
179800	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 7/00/96.	7009691.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.	7009691.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7009691.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009691.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009691.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7009691.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.	7009691.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009691.cif