Crystallography Open Database

Information card for entry 7702908

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Coordinates	7702908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 Cu N6 O6
Calculated formula	C16 H17 Cu N5 O5
Title of publication	rtl-M-MOFs (M = Cu, Zn) with a T-shaped bifunctional pyrazole-isophthalate ligand showing flexibility and S-shaped Type F-IV sorption isotherms with high saturation uptakes for M = Cu.
Authors of publication	Millan, Simon; Gil-Hernández, Beatriz; Milles, Erik; Gökpinar, Serkan; Makhloufi, Gamall; Schmitz, Alexa; Schlüsener, Carsten; Janiak, Christoph
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	23
Pages of publication	8057 - 8067
a	12.7515 ± 0.0016 Å
b	12.8834 ± 0.0016 Å
c	13.5198 ± 0.0016 Å
α	90°
β	107.355 ± 0.007°
γ	90°
Cell volume	2120 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1311
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
244800 (current)	2019-11-29	cif/ Adding structures of 7702908 via cif-deposit CGI script.	7702908.cif