Crystallography Open Database

Information card for entry 7221760

Preview

Coordinates	7221760.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Na6(H2O)12Ce2(dipic)6]?21H2O
Formula	C21 H45 Ce N3 Na3 O30
Calculated formula	C21 H9 Ce N3 Na3 O31.5
SMILES	[Ce]123456([n]7c(C(=O)O1)cccc7C(=O)O4)([n]1c(C(=O)O2)cccc1C(=O)O5)[n]1c(C(=O)O3)cccc1C(=O)O6.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]
Title of publication	Spherical octanuclear clusters in a Na–Ln–dipic system – encapsulation of a nitrate ion and incorporation of water nonamers and dodecamers
Authors of publication	Elahi, Syed Meheboob; Rajasekharan, M. V.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	37
Pages of publication	7191
a	15.4098 ± 0.0006 Å
b	15.4098 ± 0.0006 Å
c	55.88 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	11491.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.1037
Weighted residual factors for significantly intense reflections	0.3783
Weighted residual factors for all reflections included in the refinement	0.4227
Goodness-of-fit parameter for all reflections included in the refinement	2.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7221760.cif
171066	2015-12-09	cif/ Updating files of 7221757, 7221758, 7221759, 7221760 Original log message: Adding full bibliography for 7221757--7221760.cif.	7221760.cif
153327	2015-08-11	cif/ Adding structures of 7221757, 7221758, 7221759, 7221760 via cif-deposit CGI script.	7221760.cif