Crystallography Open Database

Information card for entry 7008127

Preview

Coordinates	7008127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 F3 Mo N6 O5 S
Calculated formula	C15 H17 F3 Mo N6 O5 S
SMILES	[Mo]12(C#[O])([n]3cc[nH]c3)([n]3cc[nH]c3)([n]3cc[nH]c3)(C#[O])[CH2]=[CH]1C2.S(=O)(=O)([O-])C(F)(F)F
Title of publication	New [Mo(eta3-allyl)(CO)2L3]+ complexes with monodentate or tridentate nitrogen-donor ligands.
Authors of publication	Pérez, Julio; Morales, Dolores; Nieto, Sonia; Riera, Lucía; Riera, Víctor; Miguel, Daniel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	5
Pages of publication	884 - 888
a	21.9 ± 0.005 Å
b	26.529 ± 0.006 Å
c	7.3441 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4266.8 ± 1.7 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	0.0642
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179785 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/81.	7008127.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008127.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008127.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.	7008127.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008127.cif