Crystallography Open Database

Information card for entry 7700252

Preview

Coordinates	7700252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Cu2 N12 O22 S2
Calculated formula	C42 H44 Cu2 N12 O22 S2
Title of publication	A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity.
Authors of publication	Tayade, Sakharam B.; Lllathvalappil, Rajith; Lapalikar, Vaidehi; Markad, Datta; Kurungot, Sreekumar; Pujari, Bhalchandra; Kumbhar, Avinash S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	29
Pages of publication	11034 - 11044
a	9.731 ± 0.0008 Å
b	18.7611 ± 0.0016 Å
c	13.3099 ± 0.0011 Å
α	90°
β	99.441 ± 0.002°
γ	90°
Cell volume	2397 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223750 (current)	2019-11-07	cif/ Updating files of 7700252 Original log message: Adding full bibliography for 7700252.cif.	7700252.cif
215907	2019-06-13	cif/ Adding structures of 7700252 via cif-deposit CGI script.	7700252.cif