Crystallography Open Database

Information card for entry 7009576

Preview

Coordinates	7009576.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(edda)(H2O)]xH2O
Formula	C18 H30 N2 Ni O6
Calculated formula	C18 H26 N2 Ni O6
SMILES	[Ni]123(OC(=O)[C@@H]4[N]2(CC[N]23[C@@H](C(=O)O1)C[C@H]1CCC[C@@H]21)[C@H]1[C@@H](C4)CCC1)[OH2].O
Title of publication	Preparation of an enantiomerically pure helical nickel(II) complex using a new chiral tetradentate ligand derived from an industrial waste material †
Authors of publication	Pennemann, Helmut; Wassmann, Suzanne; Wilken, Jörg; Gröger, Harald; Wallbaum, Sabine; Kossenjans, Michael; Haase, Detlev; Saak, Wolfgang; Pohl, Siegfried; Martens, Jürgen
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2467
a	7.302 ± 0.001 Å
b	15.216 ± 0.001 Å
c	8.925 ± 0.001 Å
α	90°
β	104.86 ± 0.01°
γ	90°
Cell volume	958.47 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179799 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/95.	7009576.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009576.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009576.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' ) &	7009576.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009576.cif