Crystallography Open Database

Information card for entry 7012969

Preview

Coordinates	7012969.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(L1)Sc(THF){(tBuC6H3O)CHCH2SiMe3-NPh}]
Formula	C42 H55 N2 O3 Sc Si
Calculated formula	C42 H55 N2 O3 Sc Si
Title of publication	Synthesis and thermal reactivity of organoscandium and yttrium complexes of sterically less bulky salicylaldiminato ligandsElectronic supplementary information (ESI) available: Further experimental details. See http://www.rsc.org/suppdata/dt/b3/b303097k/
Authors of publication	Emslie, David J. H.; Piers, Warren E.; Parvez, Masood
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	12
Pages of publication	2615
a	16.6766 ± 0.0001 Å
b	20.5525 ± 0.0002 Å
c	35.7789 ± 0.0004 Å
α	90°
β	93.5003 ± 0.0005°
γ	90°
Cell volume	12240.2 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179833 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012969.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012969.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012969.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.	7012969.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012969.cif