Crystallography Open Database

Information card for entry 7001390

Preview

Coordinates	7001390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Mn N4 O3 S
Calculated formula	C9 H11 Mn N4 O3 S
SMILES	[Mn]1(Sc2ncccn2)([NH2]CC[NH2]1)(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	8.9273 ± 0.0002 Å
b	12.1119 ± 0.0002 Å
c	12.5169 ± 0.0002 Å
α	90°
β	98.614 ± 0.001°
γ	90°
Cell volume	1338.14 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0557
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7001390.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001390.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001390.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.	7001390.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001390.cif