Crystallography Open Database

Information card for entry 4314679

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Coordinates	4314679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45 Cl4 N7 Ni O8
Calculated formula	C31 H45 Cl4 N7 Ni 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	8.8221 ± 0.0002 Å
b	20.0037 ± 0.0004 Å
c	21.717 ± 0.0004 Å
α	90°
β	91.7754 ± 0.0011°
γ	90°
Cell volume	3830.66 ± 0.14 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4314679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314679.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314679.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' ) &	4314679.cif
7822	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314679 via cif-deposit CGI script.	4314679.cif