Crystallography Open Database

Information card for entry 4333332

Preview

Coordinates	4333332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H102 Cl2 Cu4 F12 N12 O21 S4
Calculated formula	C67 H102 Cl2 Cu4 F12 N12 O21 S4
Title of publication	Structural and Kinetic Study of Reversible CO2Fixation by Dicopper Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of Molecular Boxes
Authors of publication	Company, Anna; Jee, Joo-Eun; Ribas, Xavi; Lopez-Valbuena, Josep Maria; Gómez, Laura; Corbella, Montserrat; Llobet, Antoni; Mahía, José; Benet-Buchholz, Jordi; Costas, Miquel; van Eldik, Rudi
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9098 - 9110
a	15.8738 ± 0.0007 Å
b	15.7332 ± 0.0006 Å
c	36.4668 ± 0.0016 Å
α	90°
β	94.387 ± 0.002°
γ	90°
Cell volume	9080.7 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
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	0.2292
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2131
Weighted residual factors for all reflections included in the refinement	0.2652
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
179436 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33.	4333332.cif
98935	2014-01-30	cif/ Adding structures of 4333330, 4333331, 4333332, 4333333, 4333334 via cif-deposit CGI script.	4333332.cif