Crystallography Open Database

Information card for entry 7239968

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Coordinates	7239968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 N5 Na Ni2 O9 S
Calculated formula	C48 H60 N5 Na Ni2 O9 S
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	15.2672 ± 0.0017 Å
b	17.8828 ± 0.0019 Å
c	19.158 ± 0.002 Å
α	90°
β	106.963 ± 0.003°
γ	90°
Cell volume	5003 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1388
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7239968.cif