Crystallography Open Database

Information card for entry 4317496

Preview

Coordinates	4317496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni2(m-OH)2(m-O2CArTol)2(HO2CArTol)2(C5H5N)2]
Formula	C96 H82 Cl4 N2 Ni2 O10
Calculated formula	C96 H82 Cl4 N2 Ni2 O10
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	11.5584 ± 0.0002 Å
b	16.0409 ± 0.0002 Å
c	23.4924 ± 0.0003 Å
α	90°
β	100.213 ± 0.001°
γ	90°
Cell volume	4286.65 ± 0.11 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
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	0.1072
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4317496.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317496.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317496.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' ) &	4317496.cif
12224	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4317496 via cif-deposit CGI script.	4317496.cif