Crystallography Open Database

Information card for entry 7239970

Preview

Coordinates	7239970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cl N4 Na Ni2 O12
Calculated formula	C46 H56 Cl N4 Na Ni2 O12
SMILES	[Ni]123[O]4[Na]56789([O]2c2c([O]5CC)cccc2C=[N]1CC(C[N]3=Cc1c4c([O]9CC)ccc1)(C)C)[O](CC)c1c2[O]7[Ni]34[O]6c5c(CN4CC(C[N]3=Cc2ccc1)(C)C)cccc5[O]8CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Diminishing accessibility of electrophilic nickel(II) centres on incorporating methyl spacer in the pendant side arm of a series of hetero-trinuclear nickel(II)/sodium complexes: DFT study using homodesmotic equation
Authors of publication	Bhaumik, Prasanta Kumar; Banerjee, Abhisek; Dutta, Tamal; Chatterjee, Sudipta; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2020
a	37.44 ± 0.03 Å
b	9.494 ± 0.008 Å
c	34.86 ± 0.03 Å
α	90°
β	114.199 ± 0.019°
γ	90°
Cell volume	11302 ± 16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2254
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
248391 (current)	2020-02-22	cif/ Adding structures of 7239967, 7239968, 7239969, 7239970 via cif-deposit CGI script.	7239970.cif