Crystallography Open Database

Information card for entry 2238678

Preview

Coordinates	2238678.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) dihydrate
Formula	C26 H32 F6 N12 Ni O10 S2
Calculated formula	C26 H32 F6 N12 Ni O10 S2
SMILES	c1ccn2[n]1[Ni]134([n]5cccn5C2(n2ccc[n]12)COC)[n]1cccn1C(n1ccc[n]31)(n1ccc[n]41)COC.C(F)(F)(S(=O)(=O)[O-])F.O.C(F)(F)(F)S(=O)(=O)[O-].O
Title of publication	Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) dihydrate
Authors of publication	Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m532 - m533
a	8.5582 ± 0.0002 Å
b	9.6515 ± 0.0002 Å
c	12.2347 ± 0.0002 Å
α	110.399 ± 0.001°
β	103.665 ± 0.001°
γ	97.317 ± 0.001°
Cell volume	895.66 ± 0.03 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0329
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238678.cif
89634	2013-11-06	cif/ Adding structures of 2238678 via cif-deposit CGI script.	2238678.cif