Crystallography Open Database

Information card for entry 4313934

Preview

Coordinates	4313934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H69 La4 N13 O26
Calculated formula	C32 H67 La4 N13 O26
SMILES	[La]12345([O]6[La]789%10%11([O]1%12[La]1%13%14%15%16([O]2CC[N]2%13CC[N]%14(CCO)CC[N]%15(CC[O]1%10)CC[N]%16(CC%12)CC2)[O]57)(ON(=[O]8)=O)ON(=[O]9)=O)([O](CC[N]12CC[N]5(CC[O]7%11)CC[N]8(CCO)CC[N]9(CCO)CC1)[La]256789)(ON(=[O]3)=O)ON(=[O]4)=O.O=N(=O)[O-].O
Title of publication	Formation of Two Diverse Classes of Poly(amino-alkoxide) Chelates and Their Mononuclear and Polynuclear Lanthanide(III) Complexes
Authors of publication	Marlon K. Thompson; Alan J. Lough; Andrew J. P. White; David J. Williams; Ishenkumba A. Kahwa
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4828 - 4841
a	19.9955 ± 0.0005 Å
b	14.3228 ± 0.0003 Å
c	20.2977 ± 0.0005 Å
α	90°
β	93.669 ± 0.003°
γ	90°
Cell volume	5801.2 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0764
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
179207 (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 4/31/39.	4313934.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313934.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313934.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' ) &	4313934.cif
7006	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313934 via cif-deposit CGI script.	4313934.cif