Crystallography Open Database

Information card for entry 4314680

Preview

Coordinates	4314680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H84 Cl8 N12 Ni2 O8
Calculated formula	C58 H84 Cl8 N12 Ni2 O8
Title of publication	O2-Dependent Aliphatic Carbon-Carbon Bond Cleavage Reactivity in a Ni(II) Enolate Complex Having a Hydrogen Bond Donor Microenvironment; Comparison with a Hydrophobic Analogue
Authors of publication	Katarzyna Grubel; Amy L. Fuller; Bonnie M. Chambers; Atta M. Arif; Lisa M. Berreau
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1071 - 1081
a	10.9123 ± 0.0002 Å
b	18.9857 ± 0.0003 Å
c	16.9677 ± 0.0003 Å
α	90°
β	96.6495 ± 0.001°
γ	90°
Cell volume	3491.68 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0576
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179224 (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 4/31/46.	4314680.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314680.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314680.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' ) &	4314680.cif
7823	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314680 via cif-deposit CGI script.	4314680.cif