Crystallography Open Database

Information card for entry 7000339

Preview

Coordinates	7000339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H80 N10 P Sc Si2
Calculated formula	C62 H80 N10 P Sc Si2
SMILES	[Sc]1234(N(Cc5c(P(=[N]1N=[N]2c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)cccc5)c1c(cccc1C)C)(N(/[N]3=N/c1c(cc(cc1C)C)C)C[Si](C)(C)C)N(/[N]4=N/c1c(cc(cc1C)C)C)C[Si](C)(C)C
Title of publication	Rare-earth metal complexes stabilized by amino-phosphine ligand. Reaction with mesityl azide and catalysis of the cycloaddition of organic azides and aromatic alkynes
Authors of publication	Liu, Bo; Cui, Dongmei
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	3
Pages of publication	550 - 556
a	12.0822 ± 0.001 Å
b	21.7373 ± 0.0018 Å
c	12.8265 ± 0.001 Å
α	90°
β	112.738 ± 0.001°
γ	90°
Cell volume	3106.9 ± 0.4 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
179681 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000339.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000339.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000339.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.	7000339.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000339.cif