Crystallography Open Database

Information card for entry 4314523

Preview

Coordinates	4314523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 F15 O3 S3 Yb
Calculated formula	C30 H24 F15 O3 S3 Yb
SMILES	[Yb](Sc1c(F)c(F)c(F)c(F)c1F)(Sc1c(F)c(F)c(F)c(F)c1F)(Sc1c(F)c(F)c(F)c(F)c1F)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Covalent Bonding and the Trans Influence in Lanthanide Compounds
Authors of publication	Karsten Krogh-Jespersen; Michael D. Romanelli; Jonathan H. Melman; Thomas J. Emge; John G. Brennan
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	552 - 560
a	9.5814 ± 0.0016 Å
b	15.885 ± 0.002 Å
c	23.035 ± 0.003 Å
α	90°
β	100.032 ± 0.014°
γ	90°
Cell volume	3452.3 ± 0.9 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
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	0.087
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179221 (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 4/31/45.	4314523.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314523.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314523.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' ) &	4314523.cif
7666	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314523 via cif-deposit CGI script.	4314523.cif