Crystallography Open Database

Information card for entry 4109070

Preview

Coordinates	4109070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H48 Cl4 Cu2 N8 O6
Calculated formula	C50 H48 Cl4 Cu2 N8 O6
SMILES	c1ccc2cc1c1nnc(o1)c1cccc([N]3=C(C=C(O[Cu]43[N](c3cccc(c5nnc(o5)c5cccc([N]6[Cu]7([N]2=C(C)C=C(O7)C)OC(=CC=6C)C)c5)c3)=C(C)C=C(O4)C)C)C)c1.C(Cl)Cl.C(Cl)Cl
Title of publication	[Cu(C24H22N4O3)].CH2Cl2: A Discrete Breathing Metallamacrocycle Showing Selective and Reversible Guest Adsorption with Retention of Single Crystallinity
Authors of publication	Yu-Bin Dong; Qiang Zhang; Li-Li Liu; Jian-Ping Ma; Bo Tang; Ru-Qi Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1514 - 1515
a	12.7084 ± 0.0014 Å
b	14.2054 ± 0.0015 Å
c	14.8522 ± 0.0016 Å
α	90°
β	111.427 ± 0.001°
γ	90°
Cell volume	2495.9 ± 0.5 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
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	0.0621
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109070.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109070.cif
57822	2012-05-22	cif/ Adding structures of 4109070 via cif-deposit CGI script.	4109070.cif