Crystallography Open Database

Information card for entry 7250379

Preview

Coordinates	7250379.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3-fur-Ni7].3H2O
Chemical name	3-Fur-Ni7
Formula	C59 H76 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	13.8183 ± 0.0005 Å
b	13.8183 ± 0.0005 Å
c	23.1848 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	3833.9 ± 0.3 Å³
Cell temperature	150.1 ± 0.1 K
Ambient diffraction temperature	150.1 ± 0.1 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	0.099
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2261
Weighted residual factors for all reflections included in the refinement	0.2398
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	7250379.cif