Crystallography Open Database

Information card for entry 7216089

Preview

Coordinates	7216089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H85 Cd3 N6 O18.5
Calculated formula	C96 H84 Cd3 N6 O18.5
Title of publication	Formation of 3D networks by H-bonding from novel trinuclear or 1D chain complexes of zinc(ii) and cadmium(ii) with isonicotinic acid analogues and the effects of π‒π stacking
Authors of publication	Bu, Xian-He; Tong, Ming-Liang; Li, Jian-Rong; Chang, Ho-Chol; Li, Li-Jun; Kitagawa, Susumu
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	67
Pages of publication	411
a	20.6146 ± 0.0013 Å
b	20.6146 ± 0.0013 Å
c	20.6146 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	8760.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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