Crystallography Open Database

Information card for entry 2312512

Preview

Coordinates	2312512.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1-Aza-4-azoniabicyclo[2.2.2]octane)(1,4-diazabicyclo[2.2.2]octane)tris(μ-4-hydroxybenzoato)(μ-4-oxidobenzoato)dicopper(II) methanol trisolvate
Formula	C43 H56 Cu2 N4 O15
Calculated formula	C20 H22 Cu N2 O6
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	8.886 ± 0.0018 Å
b	10.702 ± 0.002 Å
c	12.36 ± 0.003 Å
α	73.13 ± 0.03°
β	73.07 ± 0.03°
γ	81.68 ± 0.03°
Cell volume	1073.8 ± 0.5 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2433
Weighted residual factors for all reflections included in the refinement	0.2626
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	2312512.cif