Crystallography Open Database

Information card for entry 7228584

Preview

Coordinates	7228584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cu N4 O22
Calculated formula	C40 H42 Cu N4 O22
SMILES	c1cccc2[n]1[Cu]134([n]5ccccc5C(c5cccc[n]15)([OH]4)O)[n]1c(C2([OH]3)O)cccc1.O=C([O-])c1cc(cc(c1)C(=O)O)C(=O)O.O.O.O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O.O.O
Title of publication	Cu(II) frameworks from a “mixed-ligand” approach
Authors of publication	Fidelli, Athena M.; Kessler, Vadim G.; Escuer, Albert; Papaefstathiou, Giannis S.
Journal of publication	CrystEngComm
Year of publication	2017
a	8.658 ± 0.005 Å
b	8.814 ± 0.005 Å
c	13.685 ± 0.005 Å
α	99.284 ± 0.005°
β	95.029 ± 0.005°
γ	102.349 ± 0.005°
Cell volume	998.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.037
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
198222 (current)	2017-06-29	cif/ Adding structures of 7228576, 7228577, 7228578, 7228579, 7228580, 7228581, 7228582, 7228583, 7228584 via cif-deposit CGI script.	7228584.cif