Crystallography Open Database

Information card for entry 7052041

7052040 << 7052041 >> 7052042

Preview

Coordinates	7052041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H78 Cl2 Na O4 Sm
Calculated formula	C42 H78 Cl2 Na O4 Sm
SMILES	[Sm]123456789([Cl][Na]%10%11([Cl]1)([O](C)CC[O]%10C)[O](C)CC[O]%11C)([c]1([c]2([c]3([c]4([cH]51)C(C)C)C(C)C)C(C)C)C(C)C)[c]1([c]6([c]7([c]8([cH]91)C(C)C)C(C)C)C(C)C)C(C)C
Title of publication	Cation size dependent reactivity of lanthanide trihalides with bulky alkylcyclopentadienyl anions
Authors of publication	Marc D. Walter; Dirk Bentz; Frank Weber; Oliver Schmitt; Gotthelf Wolmershäuser; Helmut Sitzmann
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	2
Pages of publication	305
a	12.6251 ± 0.0013 Å
b	15.995 ± 0.0013 Å
c	24.079 ± 0.004 Å
α	90°
β	100.451 ± 0.016°
γ	90°
Cell volume	4781.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7052041.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052041.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052041.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.	7052041.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052041.cif