Crystallography Open Database

Information card for entry 7705352

Preview

Coordinates	7705352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cu N6 O4
Calculated formula	C28 H28 Cu N6 O4
Title of publication	Increase of network hydrophilicity from sql to lvt supramolecular isomers of Cu-MOFs with the bifunctional 4-(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)benzoate linker.
Authors of publication	Menzel, Saskia; Millan, Simon; Höfert, Simon-Patrick; Nuhnen, Alexander; Gökpinar, Serkan; Schmitz, Alexa; Janiak, Christoph
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	36
Pages of publication	12854 - 12864
a	9.7946 ± 0.001 Å
b	19.5794 ± 0.0017 Å
c	14.8975 ± 0.0014 Å
α	90°
β	103.587 ± 0.005°
γ	90°
Cell volume	2777 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0485
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
257540 (current)	2020-10-06	cif/ Updating files of 7705350, 7705351, 7705352 Original log message: Adding full bibliography for 7705350--7705352.cif.	7705352.cif
255892	2020-09-04	cif/ Adding structures of 7705350, 7705351, 7705352 via cif-deposit CGI script.	7705352.cif