Crystallography Open Database

Information card for entry 4314529

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Structure parameters

Formula	C18 H36 Cl2 N6 Ni O10
Calculated formula	C18 H36 Cl2 N6 Ni O10
SMILES	[Ni]12345[NH]=C(O[N]1=C(C)CC([NH]2CC[NH]3C(C)(C)CC(=[N]4OC(=[NH]5)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Copper(II) and Nickel(II) Complexes of β-Aminoketoxime Ligand: Syntheses, Crystal Structures, Magnetism, and Nickel(II) Templated Coupling of Oxime with Nitrile
Authors of publication	Oindrila Das; N. N. Adarsh; Ankan Paul; Tapan Kanti Paine
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	541 - 551
a	16.8663 ± 0.0006 Å
b	13.517 ± 0.0005 Å
c	23.746 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5413.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4314529.cif
179221	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 4/31/45.	4314529.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314529.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314529.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' ) &	4314529.cif
7672	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314529 via cif-deposit CGI script.	4314529.cif