Crystallography Open Database

Information card for entry 4317492

Preview

Coordinates	4317492.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co2(m-OH2)2(m-O2CArTol)2(O2CArTol)2(THF)2]
Formula	C92 H88 Co2 N0 O12
Calculated formula	C92 H88 Co2 O12
SMILES	C1CCC[O]1[Co]123(OC(=O)c4c(cccc4c4ccc(C)cc4)c4ccc(cc4)C)[O]=C(O[Co](OC(=O)c4c(c5ccc(C)cc5)cccc4c4ccc(cc4)C)([O]=C(O3)c3c(c4ccc(C)cc4)cccc3c3ccc(cc3)C)([OH2]1)([OH2]2)[O]1CCCC1)c1c(c2ccc(C)cc2)cccc1c1ccc(C)cc1
Title of publication	Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic Centers That Model Features of Metallohydrolase Active Sites
Authors of publication	Dongwhan Lee; Pei-Lin Hung; Bernhard Spingler; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	521 - 531
a	13.5453 ± 0.0016 Å
b	14.1574 ± 0.0017 Å
c	20.165 ± 0.002 Å
α	90°
β	104.942 ± 0.002°
γ	90°
Cell volume	3736.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
179254 (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 4/31/74.	4317492.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317492.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317492.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' ) &	4317492.cif
12217	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4317492 via cif-deposit CGI script.	4317492.cif