Crystallography Open Database

Information card for entry 4333334

Preview

Coordinates	4333334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H112 Cl4 Cu4 N12 O28
Calculated formula	C64 H92 Cl4 Cu4 N12 O28
SMILES	[NH]12CCC[NH]3[Cu]452[O]=C2[O]4[Cu]46([NH]7Cc8cccc(C[NH]9CCC[NH]%10CCC[NH](Cc%11cccc(c%11)C[NH]6CCC[NH]4CCC7)[Cu]49%10[O]6C(=[O]4)O[Cu]476[NH](Cc6cccc(C1)c6)CCC[NH]4CCC[NH]7Cc1cccc(c1)C[NH]5CCC3)c8)O2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O=C(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(=O)(C)C.O.O
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	17.797 ± 0.004 Å
b	13.879 ± 0.002 Å
c	19.063 ± 0.003 Å
α	90°
β	112.867 ± 0.014°
γ	90°
Cell volume	4338.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1172
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for all reflections	0.2337
Weighted residual factors for significantly intense reflections	0.2143
Goodness-of-fit parameter for all reflections	1.048
Goodness-of-fit parameter for significantly intense reflections	1.157
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
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.	4333334.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4333334.cif
98935	2014-01-30	cif/ Adding structures of 4333330, 4333331, 4333332, 4333333, 4333334 via cif-deposit CGI script.	4333334.cif