Crystallography Open Database

Information card for entry 7006750

Preview

Coordinates	7006750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H96 N28 Ni3 O12
Calculated formula	C68 H96 N28 Ni3 O12
SMILES	c12C3N(C(C(N=3=O)(C)C)(C)C)O[Ni]3456[n]1n([Ni]17(n8ccc9C%10N(C(C(C)(N=%10=O)C)(C)C)O[Ni]%10%11([n]89)([n]8n1ccc8C1N(O%10)C(C(N=1=O)(C)C)(C)C)ON1C(c8ccn7[n]%118)=N(=O)C(C1(C)C)(C)C)([n]1n3c(C3N(O4)C(C(N=3=O)(C)C)(C)C)cc1)[n]1n6c(C3N(O5)C(C(C)(C)N=3=O)(C)C)cc1)cc2.C(#N)C.C(#N)C.C(#N)C.C(#N)C
Title of publication	Self-assembled meso-helicates of linear trinuclear nickel(II)-radical complexes with triple pyrazolate bridges.
Authors of publication	Yamada, Susumu; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	13
Pages of publication	1622 - 1626
a	12.058 ± 0.005 Å
b	19.73 ± 0.01 Å
c	17.872 ± 0.009 Å
α	90°
β	106.07 ± 0.04°
γ	90°
Cell volume	4086 ± 3 Å³
Cell temperature	85 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.47
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7006750.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006750.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006750.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006750.cif