Crystallography Open Database

Information card for entry 7008862

Preview

Coordinates	7008862.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6, Ce - tripod diamide
Formula	C93 H168 Ce2 N12 O35
Calculated formula	C90 H142 Ce2 N12 O32
SMILES	[Ce]12345678[O]=C(NCCOc9c(C(c%10c(OCCNC(=[O]3)C[O]4CC(=[O]5)N(C(C)C)C(C)C)c(C(C)(C)CC)cc(C(C)(C)CC)c%10)c3c(OCCNC(=[O]6)C[O]7CC(=[O]8)N(C(C)C)C(C)C)c(C(C)(C)CC)cc(C(C)(C)CC)c3)cc(cc9C(C)(C)CC)C(C)(C)CC)C[O]1CC(=[O]2)N(C(C)C)C(C)C.[Ce]123456(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(=O)O5)ON(=[O]6)=O.O(CC)CC.OC
Title of publication	Highly efficient binding of trivalent f-elements from acidic media with a C3-symmetric tripodal ligand containing diglycolamide arms
Authors of publication	Matloka, Kornelia; Gelis, Artem; Regalbuto, Monica; Vandegrift, George; Scott, Michael J.
Journal of publication	Dalton Transactions
Year of publication	2005
Journal issue	23
Pages of publication	3719
a	19.075 ± 0.002 Å
b	13.2833 ± 0.0014 Å
c	24.916 ± 0.003 Å
α	90°
β	110.643 ± 0.002°
γ	90°
Cell volume	5907.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1424
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
209504 (current)	2018-08-09	cif/ Updating space group information in entries 4114756, 7008861, 7008862, 7010929, 7010930, 7011287, 7011972, 7011973, 7012416, 7114381, 7114382, 7115197, 7203928, 7204529, 7211170.	7008862.cif
179792	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/88.	7008862.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7008862.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008862.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008862.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' ) &	7008862.cif
16268	2011-03-22	cif/7/ Removing unicode symbols near the temerature numeric values. replacing words 'above' and 'below' to '>' and '<' respectively.	7008862.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008862.cif