Crystallography Open Database

Information card for entry 4326414

Preview

Coordinates	4326414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 O38 Th6
Calculated formula	C12 H12 O38 Th6
SMILES	C1=[O][Th]234567([O]8[Th]9%10%11%12%13(O1)([O]=CO[Th]1%14%15%16([O]%12[Th]%12%17%18%19([O]9[Th]89%20([O]=CO3)(OC=[O]%13)([O]6[Th]([O]1%12)(OC=[O]%17)([O]=CO9)(=O)(OC=[O]7)([O]=CO%15)([O]5%14)[O]%18%20)(=O)[O]=CO%19)(=O)([O]=CO%11)OC=[O]%16)([O]4%10)(=O)[O]=CO2)=O)=O
Title of publication	Thorium(IV) Molecular Clusters with a Hexanuclear Th Core
Authors of publication	Karah E. Knope; Richard E. Wilson; Monica Vasiliu; David A. Dixon; L. Soderholm
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9696 - 9704
a	15.649 ± 0.002 Å
b	18.162 ± 0.003 Å
c	14.358 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4080.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179367 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/64.	4326414.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326414.cif
48585	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326414 via cif-deposit CGI script.	4326414.cif