Crystallography Open Database

Information card for entry 7101533

Preview

Coordinates	7101533.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 5
Formula	C22 H15 Cr N3 O3 S
Calculated formula	C22 H15 Cr N3 O3 S
SMILES	[Cr]1234(S5=NC(=NC(=N5)c5ccccc5)c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])C#[O]
Title of publication	η^1^ and η^2^ complexes of λ^3^-1,2,4,6-thiatriazinyls with CpCr(CO)~x~
Authors of publication	Ang, Chwee Ying; Boeré, René T.; Goh, Lai Yoong; Koh, Lip Lin; Kuan, Seah Ling; Tan, Geok Kheng; Yu, Xin
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2006
Journal issue	45
Pages of publication	4735 - 4737
a	8.4611 ± 0.0017 Å
b	20.509 ± 0.004 Å
c	11.757 ± 0.002 Å
α	90°
β	104.453 ± 0.007°
γ	90°
Cell volume	1975.6 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0882
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
208980 (current)	2018-07-12	cif/7/10/ Updating bibliography in entries 7101389, 7101393, 7101394, 7101412, 7101413, 7101414, 7101415, 7101451, 7101452, 7101453, 7101466, 7101467, 7101468, 7101469, 7101522, 7101523, 7101533, 7101534, 7101590, 7103724, 7103812, 7103813, 7104097, 7104098, 7106833, 7106834, 7106835, 7106836, 7106837, 7106838, 7106839.	7101533.cif
180117	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/15.	7101533.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101533.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101533.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101533.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.	7101533.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.	7101533.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.	7101533.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101533.cif