Crystallography Open Database

Information card for entry 4312221

Preview

Coordinates	4312221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H7 Cl4 Mn Mo O7 S2
Calculated formula	C17 H7 Cl4 Mn Mo O7 S2
SMILES	[Mo]123456([Mn]7([S]1C1=C([S]27)C(=O)C(=C(Cl)C1=O)Cl)(C#[O])(C#[O])C#[O])([cH]1[cH]3[cH]4[cH]5[cH]61)(C#[O])C#[O].C(Cl)Cl
Title of publication	Metal Carbonyl Derivatives of Sulfur-Containing Quinones and Hydroquinones: Synthesis, Structures, and Electrochemical Properties
Authors of publication	Richard D. Adams; Shaobin Miao
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8414 - 8426
a	16.9605 ± 0.0007 Å
b	11.0807 ± 0.0004 Å
c	24.0844 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4526.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312221.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312221.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312221.cif
31411	2011-12-20	smi/4 Adding SMILES for a large number of metal carbonyls.	4312221.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.	4312221.cif
3726	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312221 via cif-deposit CGI script.	4312221.cif