Crystallography Open Database

Information card for entry 2017799

2017798 << 2017799 >> 2017800

Preview

Coordinates	2017799.cif
Structure factors	2017799.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[thorium(IV)-tetrakis(μ~2~-3-carboxyadamantane-1- carboxylato)]
Formula	C48 H60 O16 Th
Calculated formula	C48 H60 O16 Th
SMILES	[Th]123(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)[O]=C(O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O[Th](OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=[O]1)O)(OC(=O)C14CC5(C[C@@H](C[C@H](C1)C5)C4)C(=[O]2)O)OC(=O)C12CC4(C[C@@H](C[C@H](C1)C4)C2)C(=[O]3)O
Title of publication	<i>catena</i>-Poly[thorium(IV)-tetrakis(μ~2~-3-carboxyadamantane-1-carboxylato)]: a quadruple helical strand driven by a synergy of coordination and hydrogen bonding
Authors of publication	Nazarenko, Olga M.; Rusanova, Julia A.; Krautscheid, Harald; Domasevitch, Konstantin V.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m276 - m279
a	16.8182 ± 0.0009 Å
b	16.8182 ± 0.0009 Å
c	7.524 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2128.2 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0191
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.0356
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180846 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77.	2017799.cif 2017799.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017799.cif 2017799.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017799.cif 2017799.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017799.cif 2017799.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017799.cif 2017799.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2017799.cif 2017799.hkl
4107	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 2017799 via cif-deposit CGI script.	2017799.cif