Crystallography Open Database

Information card for entry 7212675

Preview

Coordinates	7212675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H87 Ba Cl2 F9 O30 P8
Calculated formula	C76 H76 Ba Cl2 F6 O29 P8
SMILES	[Cl-].[Cl-].[Ba]12([OH2])([OH2])([OH2])([O]=P3(Oc4c5cc6c(OP(=[O]1)(Oc1c(cc7Cc8cc9Cc%10cc(C5)c(O3)c(c%10OP(=O)(Oc9c(c8OP(=O)(Oc7c1C)C)C)C)C)C6)C)c4C)C)[O]=P1(Oc3c4cc5c(OP(=[O]2)(Oc2c(cc6Cc7cc8Cc9cc(C4)c(O1)c(c9OP(=O)(Oc8c(c7OP(=O)(Oc6c2C)C)C)C)C)C5)C)c3C)C.OCC(F)(F)F.OCC(F)(F)F
Title of publication	Tetraphosphonate cavitands: interplay between metal coordination and H-bonding in the formation of dimeric capsules
Authors of publication	Melegari, Monica; Massera, Chiara; Ugozzoli, Franco; Dalcanale, Enrico
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	2057
a	12.595 ± 0.003 Å
b	17.501 ± 0.005 Å
c	23.862 ± 0.006 Å
α	89.857 ± 0.005°
β	77.873 ± 0.005°
γ	69.836 ± 0.005°
Cell volume	4813 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212675.cif
93220	2014-01-12	cif/ Adding structures of 7212675, 7212676, 7212677 via cif-deposit CGI script.	7212675.cif