Crystallography Open Database

Information card for entry 7114462

Preview

Coordinates	7114462.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2H[2.2.2]cryptand)2+(p-sulfonatocalix[4]arene)4-2(M(H2O)4)3+2
Formula	C9.25 H10.75 N0.25 Nd0.25 O6.38 S
Calculated formula	C9.26 H8.25 N0.25 Nd0.25 O6.38 S
Title of publication	Capture of di-protonated [2.2.2]cryptand in the cavity of two p-sulfonated calixarenes as part of 2-D bi-layer lanthanide coordination polymers
Authors of publication	Dalgarno, Scott J.; Raston, Colin L.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	19
Pages of publication	2216
a	11.9026 ± 0.0017 Å
b	11.9026 ± 0.0017 Å
c	32.876 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4657.6 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c :2
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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
180258 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/44.	7114462.cif
116796	2014-06-13	cif/ Adding structures of 7114462 via cif-deposit CGI script.	7114462.cif