Crystallography Open Database

Information card for entry 2021002

2021001 << 2021002 >> 2021003

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Structure parameters

Common name	<i>catena</i>-Poly[4-(pyridin-1-ium-4-yl)piperazin-1-ium [[(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)]-μ-oxalato-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^]]
Formula	C13 H15 Cu N3 O8
Calculated formula	C13 H15 Cu N3 O8
SMILES	[Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[NH2+]1CCN(CC1)c1cc[nH+]cc1
Title of publication	Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations
Authors of publication	Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	3
a	10.8492 ± 0.0007 Å
b	14.2931 ± 0.0007 Å
c	9.8604 ± 0.0005 Å
α	90°
β	109.543 ± 0.002°
γ	90°
Cell volume	1440.95 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0908
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206447 (current)	2018-02-15	cif/ hkl/ Adding structures of 2021002, 2021003 via cif-deposit CGI script.	2021002.cif 2021002.hkl