Crystallography Open Database

Information card for entry 7705350

Preview

Coordinates	7705350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cu N5 O5
Calculated formula	C27 H29 Cu N5 O5
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	10.0436 ± 0.0008 Å
b	17.2646 ± 0.0014 Å
c	17.3187 ± 0.0014 Å
α	90°
β	105.201 ± 0.004°
γ	90°
Cell volume	2898 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.238
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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.	7705350.cif
255892	2020-09-04	cif/ Adding structures of 7705350, 7705351, 7705352 via cif-deposit CGI script.	7705350.cif