Crystallography Open Database

Information card for entry 7250378

Preview

Coordinates	7250378.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cou-Ni7].3H2O
Chemical name	Coumarin-Ni7
Formula	C63 H78 N8 Ni7 O29
Calculated formula	C54 H66 N8 Ni7 O24
Title of publication	Pseudo [M(II)7] (M = Co, Ni and Zn) metallocalix[6]arene hosts encapsulate a range of organic guest molecules in the solid state.
Authors of publication	Jones, Leigh Fon; Slater-Parry , Mari Elena; Townrow, David; Ellaby, Rebecca; Page, Samuel J.; Ratanasakprakan, Chotima; Meally, Sean Tomas
Journal of publication	CrystEngComm
Year of publication	2025
a	13.8241 ± 0.0001 Å
b	13.8241 ± 0.0001 Å
c	23.4073 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3873.96 ± 0.08 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
299633 (current)	2025-05-14	cif/ Adding structures of 7250376, 7250377, 7250378, 7250379, 7250380, 7250381, 7250382, 7250383, 7250384 via cif-deposit CGI script.	7250378.cif