Crystallography Open Database

Information card for entry 4307621

Preview

Coordinates	4307621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H118 Li10 N26 O8
Calculated formula	C78 H118 Li10 N26 O8
SMILES	[Li]123[N]#CC4n5[n]([Li](N=C(N(C)C)C6n7[n]([Li]89[O]%10%11[Li]%12([O]18[Li]1([n]89[n]9(c(cc8C)C)[Li]8%10[N]#CC%10n%13[n]([Li](N=C(N(C)C)C%14n%15[n]([Li]%16%17[O]21[Li]9([O]8%16[Li]%11([n]1%17[n]3%12c(cc1C)C)[O]1CCCC1)[n]1n%14c(cc1C)C)c(cc%15C)C)([n]1n%10c(cc1C)C)[O]1CCCC1)c(cc%13C)C)[O]1CCCC1)[n]1n6c(cc1C)C)c(cc7C)C)([n]1n4c(cc1C)C)[O]1CCCC1)c(cc5C)C
Title of publication	Lithium, Titanium, and Zirconium Complexes with Novel Amidinate Scorpionate Ligands
Authors of publication	Antonio Otero; Juan Fernández-Baeza; Antonio Antiñolo; Juan Tejeda; Agustín Lara-Sánchez; Luis F. Sánchez-Barba; Isabel López-Solera; Ana M. Rodríguez
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1760 - 1770
a	13.739 ± 0.003 Å
b	18.195 ± 0.008 Å
c	22.337 ± 0.009 Å
α	90°
β	95.14 ± 0.03°
γ	90°
Cell volume	5561 ± 4 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.4733
Residual factor for significantly intense reflections	0.1401
Weighted residual factors for significantly intense reflections	0.3053
Weighted residual factors for all reflections included in the refinement	0.37
Goodness-of-fit parameter for all reflections included in the refinement	0.739
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
179114 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/76.	4307621.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307621.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307621.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.	4307621.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307621.cif