Crystallography Open Database

Information card for entry 7224956

Preview

Coordinates	7224956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Cd Cl2 N2 Ni O7
Calculated formula	C21 H30 Cd Cl2 N2 Ni O7
SMILES	[Cd]123(Cl)(Cl)[O](C)c4c5[O]2[Ni]26([OH]C)([OH]C)[O]3c3c([O]1C)cccc3C=[N]2CCC[N]6=Cc5ccc4.O
Title of publication	Exploration of unconventional π‒hole and C‒H⋯H‒C types of supramolecular interactions in a trinuclear Cd(ii) and a heteronuclear Cd(ii)‒Ni(ii) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d metal ions
Authors of publication	Banerjee, Saikat; Bauzá, Antonio; Frontera, Antonio; Saha, Amrita
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	39376
a	10.2934 ± 0.0004 Å
b	15.9246 ± 0.0005 Å
c	15.9021 ± 0.0005 Å
α	90°
β	102.203 ± 0.002°
γ	90°
Cell volume	2547.75 ± 0.15 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	0.0485
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1025
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182218 (current)	2016-04-20	cif/ Adding structures of 7224956, 7224957 via cif-deposit CGI script.	7224956.cif