Crystallography Open Database

Information card for entry 2312518

Preview

Coordinates	2312518.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(μ-Acetato)(dioxane)tris(μ-4-hydroxybenzoato)dicopper(II) dioxane 3.5-solvate
Formula	C41 H54 Cu2 O20
Calculated formula	C31 H34 Cu2 O15
Title of publication	Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers.
Authors of publication	Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez-Arlt, Robin
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	6
a	19.4801 ± 0.0002 Å
b	13.0774 ± 0.0002 Å
c	34.5443 ± 0.0005 Å
α	90°
β	97.702 ± 0.001°
γ	90°
Cell volume	8720.7 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292001 (current)	2024-05-23	cif/ Adding structures of 2312509, 2312510, 2312511, 2312512, 2312513, 2312514, 2312515, 2312516, 2312517, 2312518, 2312519, 2312520 via cif-deposit CGI script.	2312518.cif