Crystallography Open Database

Information card for entry 2312513

Preview

Coordinates	2312513.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(tetraethylammonium) bis(μ-4-hydroxybenzoato)bis(μ-4-oxidobenzoato)bis[(dioxane)copper(II)] aqua(dioxane)tetrakis(μ-4-hydroxybenzoato)dicopper(II) methanol monosolvate
Formula	C85 H108 Cu4 N2 O32
Calculated formula	C85 H108 Cu4 N2 O32
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	12.833 ± 0.003 Å
b	54.548 ± 0.011 Å
c	12.119 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8483 ± 3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	2312513.cif