Crystallography Open Database

Information card for entry 4319831

4319830 << 4319831 >> 4319832

Preview

Coordinates	4319831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H27 N4 Nd O15
Calculated formula	C14 H24 N4 Nd O15
SMILES	[Nd]12345([OH]C7C[C@H]([OH]1)C[C@H]([OH]2)C7)([OH]C1C[C@H]([OH]3)C[C@H]([OH]4)C1)([O]=N(O5)=O)ON(=O)=O.O=N(=O)[O-].N#CC
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	9.8771 ± 0.0002 Å
b	9.6617 ± 0.0003 Å
c	12.0966 ± 0.0003 Å
α	90°
β	107.313 ± 0.001°
γ	90°
Cell volume	1102.07 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4319831.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319831.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319831.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' ) &	4319831.cif
16636	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319831 via cif-deposit CGI script.	4319831.cif