Crystallography Open Database

Information card for entry 7009759

Preview

Coordinates	7009759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H58 Cl6 N4 Ni O8 S
Calculated formula	C38 H56 N4 Ni O8 S
SMILES	c12c(C[NH+]3CCOCC3)cc(cc2C=[N]2[Ni]3(O1)[N]([C@H]1[C@H]2CCCC1)=Cc1cc(cc(c1O3)C[NH+]1CCOCC1)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])[O-].c12c(C[NH+]3CCOCC3)cc(cc2C=[N]2[Ni]3(O1)[N]([C@@H]1[C@@H]2CCCC1)=Cc1cc(cc(c1O3)C[NH+]1CCOCC1)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])[O-]
Title of publication	Supramolecular assemblies from ditopic ligands and transition metal salts †
Authors of publication	Miller, Hamish A.; Laing, Norman; Parsons, Simon; Parkin, Andrew; Tasker, Peter A.; White, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	21
Pages of publication	3773
a	11.108 ± 0.005 Å
b	14.319 ± 0.007 Å
c	16.23 ± 0.011 Å
α	99.26 ± 0.03°
β	107.95 ± 0.03°
γ	98.71 ± 0.03°
Cell volume	2368 ± 2 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.2884
Weighted residual factors for all reflections included in the refinement	0.3271
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7009759.cif
206958	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7009759.cif
179801	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 7/00/97.	7009759.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009759.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009759.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' ) &	7009759.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7009759.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009759.cif