Crystallography Open Database

Information card for entry 4109153

Preview

Coordinates	4109153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H132 Cu9 F30 N24 O88 S10
Calculated formula	C82 H88 Cu9 F30 N24 O88 S10
SMILES	[Cu]123[O]4[Cu]56([n]7c(ccn(c7=O)[C@@H]7O[C@@H]([C@H]8O[Cu]9%10[O]([C@@H]78)[Cu]7([n]8c(ccn(c8=O)[C@@H]8O[C@@H]([C@@H](O3)[C@H]84)CO)N)[O]3[C@H]4[C@@H](O[C@@H]([C@H]4O7)CO)n4ccc([n]([Cu]78[O]%11[Cu]3([O]7[C@H]3[C@@H](O[C@@H]([C@H]3O9)CO)n3ccc([n]%10c3=O)N)([n]3c(ccn(c3=O)[C@@H]3O[C@@H]([C@H]7O[Cu]9([O]([C@@H]37)[Cu]3([n]7c(N)ccn(c7=O)[C@@H]7O[C@@H]([C@@H](O8)[C@H]7%11)CO)[O]9[C@H]7[C@@H](O[C@@H]([C@H]7O3)CO)n3ccc([n]2c3=O)N)([n]3c(ccn(c3=O)[C@@H]3O[C@@H]([C@@H](O6)[C@H]3[O]15)CO)N)OS(=O)(=O)C(F)(F)F)CO)N)OS(=O)(C(F)(F)F)=O)c4=O)N)CO)N)OS(=O)(=O)C(F)(F)F.[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A New Octanuclear Copper(II)-Nucleoside Wheel
Authors of publication	Donatella Armentano; Teresa F. Mastropietro; Miguel Julve; Rachele Rossi; Patrizia Rossi; Giovanni De Munno
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2740 - 2741
a	20.4591 ± 0.0009 Å
b	21.318 ± 0.001 Å
c	36.871 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	16081.2 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.211
Weighted residual factors for all reflections included in the refinement	0.2268
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	1.54018 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178837 (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 4/10/91.	4109153.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109153.cif
57908	2012-05-23	cif/ Adding structures of 4109153 via cif-deposit CGI script.	4109153.cif