Crystallography Open Database

Information card for entry 4317704

Preview

Coordinates	4317704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 Cl2 O3 Y
Calculated formula	C36 H49 Cl2 O3 Y
SMILES	[Y](Cl)(Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C
Title of publication	Synthesis and Structural Characterization of 2,6-Dimesitylphenyl Complexes of Scandium, Ytterbium, and Yttrium
Authors of publication	Gerd W. Rabe; Christian D. Bérubé; Glenn P. A. Yap; Kin-Chung Lam; Thomas E. Concolino; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1446 - 1453
a	15.95 ± 0.003 Å
b	11.865 ± 0.002 Å
c	18.254 ± 0.003 Å
α	90°
β	92.323 ± 0.003°
γ	90°
Cell volume	3451.7 ± 1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0964
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317704.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317704.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317704.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317704.cif
13982	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317704 via cif-deposit CGI script.	4317704.cif