Crystallography Open Database

Information card for entry 7246771

Preview

Coordinates	7246771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cu2 N6 O16
Calculated formula	C22 H32 Cu2 N6 O16
SMILES	[Cu]123(OC(=O)c4n2[n]2[Cu]5(OC(=O)c2c4)(OC(=O)c2[n]5n3c(C(=O)O1)c2)[OH2])[OH2].O.O.O.O.O.O.[nH+]1ccc(cc1)CCc1cc[nH+]cc1
Title of publication	Variations in the structural composition of pyrazole-3,5-dicarboxylato Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different conditions
Authors of publication	Klongdee, Fatima; Chainok, Kittipong; Youngme, Sujittra; Boonmak, Jaursup
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	25
Pages of publication	3628 - 3636
a	13.8496 ± 0.0003 Å
b	12.6696 ± 0.0003 Å
c	17.0775 ± 0.0003 Å
α	90°
β	96.397 ± 0.001°
γ	90°
Cell volume	2977.91 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
284919 (current)	2023-07-05	cif/ Updating files of 7246767, 7246768, 7246769, 7246770, 7246771, 7246772 Original log message: Adding full bibliography for 7246767--7246772.cif.	7246771.cif
283699	2023-05-12	cif/ Adding structures of 7246767, 7246768, 7246769, 7246770, 7246771, 7246772 via cif-deposit CGI script.	7246771.cif