Crystallography Open Database

Information card for entry 7221148

Preview

Coordinates	7221148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cu N3 O7
Calculated formula	C18 H15 Cu N3 O7
SMILES	[Cu]12([OH2])(OC(=O)c3[n]1cc(cc3)C(=O)[O-])[n]1ccccc1C(O)(O)c1[n]2cccc1
Title of publication	Water-induced phase transformation of a CuIIcoordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis
Authors of publication	Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, M. Karmele; Barandika, Gotzone; Fidalgo-Marijuan, Arkaitz; Fernández de Luis, Roberto; Arriortua, María I.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	33
Pages of publication	6346
a	7.2953 ± 0.0002 Å
b	17.2658 ± 0.0005 Å
c	28.4236 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3580.21 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	0.855
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171079 (current)	2015-12-09	cif/ Updating files of 7221148, 7221149 Original log message: Adding full bibliography for 7221148--7221149.cif.	7221148.cif
141541	2015-07-10	cif/ Adding structures of 7221148, 7221149 via cif-deposit CGI script.	7221148.cif