Crystallography Open Database

Information card for entry 7116357

Preview

Coordinates	7116357.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1
Formula	C61 H84 Cl Cu4 N20 O29.5
Calculated formula	C36 H32 Cl Cu4 N15 O21
Title of publication	A cage-based cationic body-centered tetragonal metal-organic framework: single-crystal to single-crystal transformation and selective uptake of organic dyes
Authors of publication	Di-ming Chen; Wei Shi; Peng Cheng
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	370
a	13.959 ± 0.0003 Å
b	13.959 ± 0.0003 Å
c	20.0475 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3906.3 ± 0.2 Å³
Cell temperature	139 ± 2 K
Ambient diffraction temperature	139 ± 2 K
Number of distinct elements	6
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116357.cif
129612	2015-01-14	cif/ Adding structures of 7116356, 7116357 via cif-deposit CGI script.	7116357.cif