Crystallography Open Database

Information card for entry 4070075

Preview

Coordinates	4070075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Mo2 O13 P2 S3 W3
Calculated formula	C33 H30 Mo2 O13 P2 S3 W3
SMILES	[W]([P]12[Mo]3456789([Mo]%10%11%12%13%141([S]4[W]1([S]3[P]%101[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([S]25)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Isomerism and Ligand Rearrangement within thecyclo-P2S3Middle Deck in Dimolybdenum Triple-Decker Complexes
Authors of publication	Gröger, Christian; Kubicki, Marek M.; Meier, Walter; Pronold, Michael; Wachter, Joachim; Zabel, Manfred
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	19
Pages of publication	5633
a	19.3458 ± 0.0011 Å
b	19.1334 ± 0.0011 Å
c	22.8051 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8441.3 ± 0.8 Å³
Cell temperature	150 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	0.0675
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation probe	x-ray
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
178589 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/00.	4070075.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4070075.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070075.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070075.cif
40587	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070075 via cif-deposit CGI script.	4070075.cif