Crystallography Open Database

Information card for entry 2311615

Preview

Coordinates	2311615.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis(μ~2~-4-hydroxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aquacopper(II)] dimethylformamide disolvate dihydrate
Formula	C34 H42 Cu2 N2 O18
Calculated formula	C34 H42 Cu2 N2 O18
SMILES	N(C=O)(C)C.[Cu]1234([Cu]([OH2])([O]=C(c5ccc(cc5)O)O2)(OC(=[O]1)c1ccc(cc1)O)(OC(=[O]4)c1ccc(cc1)O)[O]=C(c1ccc(cc1)O)O3)[OH2].O.CN(C)C=O.O
Title of publication	Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes.
Authors of publication	Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas
Journal of publication	Acta crystallographica. Section C, Crystal structure communications
Year of publication	2013
Journal volume	69
Journal issue	Pt 12
Pages of publication	1498 - 1502
a	9.6946 ± 0.0002 Å
b	10.4874 ± 0.0002 Å
c	10.6819 ± 0.0002 Å
α	82.458 ± 0.001°
β	66.951 ± 0.001°
γ	81.904 ± 0.001°
Cell volume	985.92 ± 0.03 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0512
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
246027 (current)	2019-12-26	cif/ Adding structures of 2311615, 2311616 via cif-deposit CGI script.	2311615.cif