Crystallography Open Database

Information card for entry 7010782

Preview

Coordinates	7010782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Mo2 O5.5 Ru2 S3
Calculated formula	C35 H39 Mo2 O5.5 Ru2 S3
SMILES	[Mo]123456789([Mo]%10%11%12%13%14%15%16([Ru]%171([Ru]12%10([S]%17C(C)C)(C#[O])(C#[O])[C]9(=[C]%161c1ccccc1)c1ccccc1)([S]3%11)(C#[O])C#[O])([S]4C(C)C)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[cH]1[cH]5[cH]6[cH]7[cH]81.O.CO
Title of publication	A dimolybdenum complex with an alkyne ligand parallel to the metal‒metal bond: synthesis, structure and cluster formation reactions of [Mo2(µ-η1,η1-C2Ph2)(µ-S)(µ-SPri)2Cp2]
Authors of publication	Adams, Harry; Morris, Michael J.; Mountford, Philip; Patel, Rushmiben; Spey, Sharon E.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	18
Pages of publication	2601
a	9.7777 ± 0.0005 Å
b	23.9675 ± 0.0014 Å
c	32.467 ± 0.0018 Å
α	90°
β	97.898 ± 0.001°
γ	90°
Cell volume	7536.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
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.	7010782.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010782.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010782.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.	7010782.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010782.cif