Crystallography Open Database

Information card for entry 4319833

4319832 << 4319833 >> 4319834

Preview

Coordinates	4319833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 N3 O16 Yb
Calculated formula	C12 H26 N3 O16 Yb
SMILES	[Yb]12345([OH]C6CC([OH]1)CC([OH]2)C6)([OH]C1CC([OH]3)CC([OH]4)C1)([O]=N(=O)O5)[OH2].O=N(=O)[O-].O=N(=O)[O-]
Title of publication	Solid State and Solution Studies of Lanthanide(III) Complexes of Cyclohexanetriols, Models of the Coordination Sites Found in Sugars
Authors of publication	Pascale Delangle; Christian Husson; Colette Lebrun; Jacques Pécaut; Philippe J. A. Vottéro
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2953 - 2962
a	16.857 ± 0.005 Å
b	8.15 ± 0.002 Å
c	15.732 ± 0.006 Å
α	90°
β	107.92 ± 0.04°
γ	90°
Cell volume	2056.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179278 (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 4/31/98.	4319833.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319833.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319833.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' ) &	4319833.cif
16638	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319833 via cif-deposit CGI script.	4319833.cif