Crystallography Open Database

Information card for entry 7027672

Preview

Coordinates	7027672.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Al13O4(OH)36(H2O)12][(sodium-(18- crown-6)-dihydrate). bis(p-sulfonatocalix[4]arene)]0.5[p-sulfonatocalix[4]arene](H20)29
Formula	C124 H325 Al26 Na O210 S16
Calculated formula	C124 H104 Al26 Na O210 S16
SMILES	C1C[O]2CC[O]3CC[O]4[Na]2356([OH2])[O]1CC[O]5CC[O]6CC4.c1(c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)[O-])c3)Cc3c(O)c(cc(S(=O)(=O)[O-])c3)C2)cc(S(=O)(=O)[O-])c1)O.O.O.O.O.O.O.S(=O)(=O)(c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O)[O-].[Al]123[O]45[Al]678(O[Al]9%10(O[Al]%11%12%13(O[Al]%14%15([OH2])(O[Al]%16%17%18([OH2])O[Al]%19%20(O%17)([O]%172[Al]2(O%19)(O[Al]5(O[Al]54([OH2])(O[Al]([OH2])(O%16)(O5)([O]1%14%18)O%15)O6)(O8)(O2)[OH2])(O[Al]1%17(O[Al]([OH2])(O9)(O1)([O]3%10%12)O%13)([OH2])O%20)[OH2])[OH2])O%11)[OH2])(O7)[OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1(c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)C2)O.[Al]1234(O[Al]56(O[Al]789([O]%105[Al]5%11[O]%12%13[Al]%14%15(O[Al]%10(O8)(O6)(O%14)[OH2])(O[Al]68%12(O[Al]%10%12(O[Al]%14(O[Al]%16([OH2])(O[Al]%17(O[Al]%18([OH2])(O[Al]%13(O8)(O%18)([OH2])O%15)([O]25%17)O3)(O%16)([OH2])O4)(O%10)[O]%11%12%14)(O7)(O9)[OH2])(O6)[OH2])[OH2])[OH2])[OH2])(O1)[OH2])[OH2].O.S(=O)(=O)(c1cc2c(c(c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)O)O)O)[O-]
Title of publication	Selective isolation of Keggin ions using self-assembled superanion capsules †
Authors of publication	Drljaca, Alexander; Hardie, Michaele J.; Raston, Colin L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	20
Pages of publication	3639
a	17.5361 ± 0.0005 Å
b	20.2736 ± 0.0006 Å
c	21.7395 ± 0.0006 Å
α	117.477 ± 0.001°
β	109.025 ± 0.001°
γ	91.382 ± 0.001°
Cell volume	6340.5 ± 0.3 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 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	0.1415
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2293
Weighted residual factors for all reflections included in the refinement	0.2721
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
287753 (current)	2023-11-23	Fixing Z values and formulae	7027672.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027672.cif
95633	2014-01-28	cif/ Adding structures of 7027672 via cif-deposit CGI script.	7027672.cif