Crystallography Open Database

Information card for entry 7040821

Preview

Coordinates	7040821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H84 Br4 Cu10 N18
Calculated formula	C96 H84 Br4 Cu10 N18
Title of publication	A luminescent cationic metal-organic framework featuring [Cu-pyrazolate]3 units for volatile organic compound sensing.
Authors of publication	Kivi, Charlie E.; Song, Datong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	43
Pages of publication	17087 - 17090
a	19.6076 ± 0.0013 Å
b	27.694 ± 0.0016 Å
c	21.551 ± 0.002 Å
α	90°
β	107.054 ± 0.002°
γ	90°
Cell volume	11187.9 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
188177 (current)	2016-11-08	cif/ Updating files of 7040821 Original log message: Adding full bibliography for 7040821.cif.	7040821.cif
186971	2016-10-06	cif/ Adding structures of 7040821 via cif-deposit CGI script.	7040821.cif