Crystallography Open Database

Information card for entry 7003013

Preview

Coordinates	7003013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 N4 O4 Y2
Calculated formula	C36 H70 N4 O4 Y2
SMILES	[c]12([c]3([c]4(C)[Y]567823([c]1([c]45C)C)(O[N]6(CC)CC)[N]([O]7[Y]123456([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)([N]([O]85)(CC)CC)[N](O6)(CC)CC)(CC)CC)C)C
Title of publication	Bis(hydroxylaminato)-mono(pentamethylcyclopentadienyl) rare-earth metal complexes
Authors of publication	Venugopal, Ajay; Pape, Tania; Willner, Alexander; Mitzel, Norbert W.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	29
Pages of publication	5715 - 5719
a	14.1441 ± 0.0014 Å
b	13.0349 ± 0.0014 Å
c	21.666 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3994.5 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
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	0.0723
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
179734 (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 7/00/30.	7003013.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003013.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003013.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.	7003013.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7003013.cif