Crystallography Open Database

Information card for entry 7009769

Preview

Coordinates	7009769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 Mo2 O5.5
Calculated formula	C31 H20 Mo2 O5.5
SMILES	[Mo]123456([Mo]789%10%11([cH]%12[cH]%10[cH]9[cH]8[cH]7%12)([C]5(C(=O)C#Cc5ccccc5)=[C]6%11c5ccccc5)(C#[O])C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].O
Title of publication	Coupling of co-ordinated acetylide ligands with and without CO on chalcogen-stabilised mixed-metal clusters. Synthesis and characterisation of [M2Fe3(L)2(CO)6(μ3-E)2{μ-CC(Ph)C(Ph)C}] and [M2Fe2(L)2(CO)4(μ3-E)2{μ-CC(Ph)(CO)C(Ph)C}] (L = η5-C5Me5 or η5-C5H5, M = Mo or W, E = S, Se or Te)
Authors of publication	Mathur, Pradeep; Ahmed, Moawia O.; Dash, Aswini K.; Walawalkar, Mrinalini G.; Puranik, Vedavati G.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	17
Pages of publication	2916
a	13.38 ± 0.05 Å
b	19.69 ± 0.05 Å
c	20.15 ± 0.05 Å
α	90°
β	90°
γ	90°
Cell volume	5309 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	221 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009769.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009769.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009769.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.	7009769.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009769.cif