Crystallography Open Database

Information card for entry 7001392

Preview

Coordinates	7001392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N4 O3 Re S
Calculated formula	C17 H11 N4 O3 Re S
SMILES	[Re]1(Sc2ncccn2)([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, structure and reactivity of tetranuclear square-type complexes of rhenium and manganese bearing pyrimidine-2-thiolate (pymS) ligands: versatile and efficient precursors for mono- and polynuclear compounds containing M(CO)3 (M = Re, Mn) fragments
Authors of publication	Kabir, S. E.; Alam, J.; Ghosh, S.; Kundu, K.; Hogarth, G.; Tocher, D. A.; Hossain, G. M. G.; Roesky, H. W.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4458 - 4467
a	6.928 ± 0.0017 Å
b	16.657 ± 0.004 Å
c	15.107 ± 0.002 Å
α	90°
β	94.71 ± 0.03°
γ	90°
Cell volume	1737.5 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179710 (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 7/00/13.	7001392.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001392.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001392.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.	7001392.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001392.cif