Crystallography Open Database

Information card for entry 2242163

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Coordinates	2242163.cif
Structure factors	2242163.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[2,6-bis(1-{[4-(dimethylamino)phenyl]imino-κ<i>N</i>}ethyl)pyridine-κ<i>N</i>]nickel dichloride‒dichloromethane‒water (1/2/2)
Formula	C52 H66 Cl6 N10 Ni O2
Calculated formula	C52 H66 Cl6 N10 Ni O2
SMILES	[Ni]1234([N](=C(C)c5[n]1c(ccc5)C(=[N]2c1ccc(N(C)C)cc1)C)c1ccc(N(C)C)cc1)[N](=C(C)c1[n]3c(ccc1)C(=[N]4c1ccc(N(C)C)cc1)C)c1ccc(N(C)C)cc1.[Cl-].[Cl-].C(Cl)Cl.C(Cl)Cl.O.O
Title of publication	Synthesis and crystal structure of a disubstituted nickel(II) bis[(dimethylaminophenylimino)ethyl]pyridine chloride complex
Authors of publication	Matthews, Morgan; Sendzik, Madison; Bruggeman, Adrienne; Kearns, Claire; Oliver, Allen G.; Babbini, Dominic C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	8
Pages of publication	1167 - 1171
a	13.2227 ± 0.0005 Å
b	17.7311 ± 0.0006 Å
c	24.0242 ± 0.0009 Å
α	79.6276 ± 0.0012°
β	81.2551 ± 0.0012°
γ	89.3481 ± 0.0012°
Cell volume	5475.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199134 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242163 via cif-deposit CGI script.	2242163.cif 2242163.hkl