Crystallography Open Database

Information card for entry 4310869

Preview

Coordinates	4310869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H12 Cl2 Mn4 Ni2 O14 S4
Calculated formula	C25 H12 Cl2 Mn4 Ni2 O14 S4
SMILES	[Ni]123456([Mn]7([S]81[Mn]([S]1[Ni]9%10%11%12%13([Mn]1([S]89[Mn]([S]27)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.C(Cl)Cl
Title of publication	Nickel-Manganese Sulfido Carbonyl Cluster Complexes. Synthesis, Structure, and Properties of the Unusual Paramagnetic Complexes Cp2Ni2Mn(CO)3(μ3-E)2, E = S, Se
Authors of publication	Richard D. Adams; Shaobin Miao; Mark D. Smith; Horatio Farach; Charles Edwin Webster; Josiah Manson; Michael B. Hall
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2515 - 2525
a	12.2178 ± 0.0008 Å
b	10.108 ± 0.0007 Å
c	14.5679 ± 0.001 Å
α	90°
β	95.28 ± 0.001°
γ	90°
Cell volume	1791.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179147 (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 4/31/08.	4310869.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310869.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310869.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.	4310869.cif
2361	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310869 via cif-deposit CGI script.	4310869.cif