Crystallography Open Database

Information card for entry 4510507

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Coordinates	4510507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H166 Cu6 O89 U10
Calculated formula	C120 H150 Cu6 O89 U10
SMILES	[U]123456(O[Cu]789[O]=C(O1)C1(CC%10(CC(C1)(C1=[O][Cu]%11([O]=C%12O[U]%13%14%15%16(O[Cu]([O]=C%10O%13)([O]=C(O%14)C%10(CC%13(CC(C%10)(C%10=[O][U]%14%17%18(=O)(=O)OC(=[O]%15)C%15(CC%19(CC(C%15)(C(=[O][U]%15%20(=O)(=O)(OC%19=[O]%16)[O]=C%16O[U]%19%21%22(=O)(=O)[O]%23=C(O[U]%24%23(=O)(=O)(O1)OC(=[O]7)C1(CC7(CC(C1)(C1=[O][U]%23%25%26(=O)(=O)OC%27=[O][Cu]([O]=C7O6)([O]9[Cu](O1)([O]=C(O%23)C1(CC(CC(C1)(C(=[O]%19)O%24)C)(C(=[O]%21)O[U]167(=O)(=O)OC(=[O]1)C1(CC(CC(C1)(C(O%20)=[O][Cu]([O]=C1O[U]9%19(=O)(=O)([O]=C%20O[U](=O)(=O)([O]2C%13=[O]3)(O%10)([O]4=C(O5)C2(CC%20(CC%27(C2)C)C)C)OC(=[O]9)C2(CC(CC1(C2)C)(C(=[O]%18)O%17)C)C)[O]=C(O7)C1(CC(CC(C1)(C(O%26)=[O]%19)C)(C(O6)=[O]%25)C)C)([OH2])([OH2])[OH2])C)(C(=[O]%22)O%15)C)C)C)C)[OH2])[OH2])C)C)C)C1(CC%12(CC%16(C1)C)C)C)O%14)C)C)C)C)C)C)([O]8%11)[OH2])=O)=O)C)C)C)=O
Title of publication	Increasing Complexity in the Uranyl Ion‒Kemp’s Triacid System: From One- and Two-Dimensional Polymers to Uranyl‒Copper(II) Dodeca- and Hexadecanuclear Species
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2665
a	17.7344 ± 0.0007 Å
b	19.4751 ± 0.0005 Å
c	27.1156 ± 0.0011 Å
α	83.831 ± 0.003°
β	87.186 ± 0.002°
γ	82.214 ± 0.002°
Cell volume	9219.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510507.cif
115659	2014-06-05	cif/ Updating files of 4510499, 4510500, 4510501, 4510502, 4510503, 4510504, 4510505, 4510506, 4510507 Original log message: Adding full bibliography for 4510499--4510507.cif.	4510507.cif
111598	2014-04-25	cif/ Adding structures of 4510499, 4510500, 4510501, 4510502, 4510503, 4510504, 4510505, 4510506, 4510507 via cif-deposit CGI script.	4510507.cif