Crystallography Open Database

Information card for entry 4310156

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Coordinates	4310156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H41 Cl Mn O3 P3 S2
Calculated formula	C48 H40 Mn O3 P3 S2
SMILES	[Mn]12(SP(=C3[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C3c1ccccc1)c1ccccc1)CCCC)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Syntheses, X-ray Structures, Photochemistry, Redox Properties, and DFT Calculations of Interconvertible fac- and mer-[Mn(SPS)(CO)3] Isomers Containing a Flexible SPS-Based Pincer Ligand
Authors of publication	Marjolaine Doux; Nicolas Mézailles; Louis Ricard; Pascal Le Floch; Pedro D. Vaz; Maria José Calhorda; Taasje Mahabiersing; František Hartl
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9213 - 9224
a	14.815 ± 0.001 Å
b	22.851 ± 0.001 Å
c	25.554 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8651 ± 0.8 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310156.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310156.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310156.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.	4310156.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310156.cif