Crystallography Open Database

Information card for entry 7001200

Preview

Coordinates	7001200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H120 N8 Ni6 O22
Calculated formula	C124 H120 N8 Ni6 O22
SMILES	C1(C(=[N](O)[Ni]234([O]=1)[O]1[C@@H](c5ccccc5)C(c5ccccc5)=[N]5[Ni]61[N]1=C([C@H](c7ccccc7)[O]6[Ni]6(O5)([O]5[N]7=C([C@@H](c8ccccc8)[O]8[Ni]97[N](=C([C@@H](c7ccccc7)[O]9[Ni]795([N](=C(C(c5ccccc5)=[O]7)c5ccccc5)O)[N](=C(C(c5ccccc5)=[O]9)c5ccccc5)O6)c5ccccc5)O[Ni]8([O]31)(O[N]2=C(C(c1ccccc1)=[O]4)c1ccccc1)(OC)[OH]C)c1ccccc1)(OC)[OH]C)c1ccccc1)c1ccccc1)c1ccccc1.C(C)OCC.C(C)OCC
Title of publication	Molecular and supramolecular Ni(II) wheels from α-benzoin oxime
Authors of publication	Karotsis, Georgios; Stoumpos, Constantinos; Collins, Anna; White, Fraser; Parsons, Simon; Slawin, Alexandra M. Z.; Papaefstathiou, Giannis S.; Brechin, Euan K.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	18
Pages of publication	3388 - 3390
a	11.6358 ± 0.0004 Å
b	16.1748 ± 0.0005 Å
c	17.3392 ± 0.0006 Å
α	112.085 ± 0.002°
β	105.28 ± 0.002°
γ	101.909 ± 0.002°
Cell volume	2741.43 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1162
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for all reflections	0.1722
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	0.9522
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
179709 (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 7/00/12.	7001200.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001200.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001200.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.	7001200.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001200.cif