Crystallography Open Database

Information card for entry 4109180

Preview

Coordinates	4109180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C157 H163.5 N6.5 Na9 O82.5 Sb24
Calculated formula	C157 H139.5 N6.5 Na9 O80.75 Sb24
SMILES	[Sb]1234([O]5[Sb]67([O]8[Sb]9%10([O]%11[Sb]%12%13([O]%14[Sb]%15%16([O]%17[Sb]%18(O1)(O[Sb]1%17(O%15)(O[Sb](O[Sb]5(O[Sb]8(O[Sb]%11(O%13)(O%10)(O[Sb]%14(O1)([OH2])(c1ccccc1)[OH2])c1ccccc1)([OH2])([OH2])c1ccccc1)(O3)(O7)c1ccccc1)([O]4%18)(c1ccccc1)([OH2])[OH2])c1ccccc1)(O%16)c1ccccc1)(O%12)c1ccccc1)(O9)c1ccccc1)(O6)c1ccccc1)(O2)c1ccccc1)c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.N#CC.N#CC.[Sb]1234([O]5[Sb]67(O[Sb]89%10([O]%11[Sb]%12%13(O[Sb]%14%15%16([O]%17[Sb]%18(O1)([O]2[Sb]1(O[Sb]5(O3)(O6)(O[Sb](O[Sb]%11(O[Sb]([O]%12%14)([OH2])([OH2])(O[Sb]%17(O%18)(O%15)(O1)c1ccccc1)c1ccccc1)(O9)(O%13)c1ccccc1)([OH2])([OH2])([O]7%10)c1ccccc1)c1ccccc1)(c1ccccc1)([OH2])[OH2])(O%16)c1ccccc1)c1ccccc1)(O8)c1ccccc1)c1ccccc1)(O4)c1ccccc1)c1ccccc1.[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.N#CC.N#CC.N#CC.N#CC.N#CC.O.O.O.O.O.O
Title of publication	Reverse-Keggin Ions: Polycondensation of Antimonate Ligands Give Inorganic Cryptand
Authors of publication	Viswanathan Baskar; Maheswaran Shanmugam; Madeleine Helliwell; Simon J. Teat; Richard E. P. Winpenny
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3042 - 3043
a	19.2278 ± 0.0012 Å
b	21.1616 ± 0.0014 Å
c	29.4465 ± 0.0019 Å
α	104.844 ± 0.001°
β	100.519 ± 0.001°
γ	96.959 ± 0.001°
Cell volume	11207.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4109180.cif
178837	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.	4109180.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109180.cif
57935	2012-05-23	cif/ Adding structures of 4109180 via cif-deposit CGI script.	4109180.cif