Crystallography Open Database

Information card for entry 4512538

Preview

Coordinates	4512538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.75 H22.75 Cu2 I N5.25 O5.25
Calculated formula	C25.75 H22.75 Cu2 I N5.25 O5.25
Title of publication	Assembly of a Three-Dimensional Metal‒Organic Framework with Copper(I) Iodide and 4-(Pyrimidin-5-yl) Benzoic Acid: Controlled Uptake and Release of Iodine
Authors of publication	Wang, Jing; Luo, Jiahuan; Luo, Xiaolong; Zhao, Jun; Li, Dong-Sheng; Li, Guanghua; Huo, Qisheng; Liu, Yunling
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	915
a	40.979 ± 0.004 Å
b	40.979 ± 0.004 Å
c	16.064 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	23362 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512538.cif
132755	2015-03-04	cif/ Updating files of 4512538 Original log message: Adding full bibliography for 4512538.cif.	4512538.cif
129724	2015-01-17	cif/ Adding structures of 4512538 via cif-deposit CGI script.	4512538.cif