Crystallography Open Database

Information card for entry 7002753

Preview

Coordinates	7002753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H84 Cl4 N16 Ni4 O24
Calculated formula	C72 H84 Cl4 N16 Ni4 O24
SMILES	c1cccc2CC[N]34Cc5[n]([Ni]63([O]=C(O[Ni]378[n]9ccccc9CC[N]3(Cc3[n]7cccc3)CCC(=[O]8)O[Ni]378[n]9ccccc9CC[N]3(Cc3[n]7cccc3)CCC(=[O]8)O[Ni]378[n]9ccccc9CC[N]3(Cc3[n]7cccc3)CCC(=[O]8)O6)CC4)[n]12)cccc5.Cl(=O)(=O)(=O)[O-].C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C
Title of publication	Molecular squares of Ni(II) and Cu(II): ferromagnetic exchange interaction mediated by syn-anti carboxylate-bridging.
Authors of publication	Arora, Himanshu; Lloret, Francesc; Mukherjee, Rabindranath
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2009
Journal issue	44
Pages of publication	9759 - 9769
a	17.656 ± 0.005 Å
b	17.656 ± 0.005 Å
c	13.203 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	4116 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179731 (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 7/00/27.	7002753.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002753.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002753.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.	7002753.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002753.cif