Crystallography Open Database

Information card for entry 2238944

Preview

Coordinates	2238944.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)rubidium] acetonitrile disolvate
Formula	C28 H54 N2 O12 P2 Rb2 S6
Calculated formula	C28 H54 N2 O12 P2 Rb2 S6
SMILES	[Rb]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[S-]P1(SP(=S)([S-])S1)=S.C(#N)C.[Rb]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(#N)C
Title of publication	μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)rubidium] acetonitrile disolvate
Authors of publication	Gjikaj, Mimoza; Pook, Niels-Patrick; Qarri, Flora
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m689
a	8.2261 ± 0.0009 Å
b	17.1054 ± 0.0015 Å
c	16.5895 ± 0.0018 Å
α	90°
β	95.52 ± 0.009°
γ	90°
Cell volume	2323.5 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238944.cif
92388	2014-01-12	cif/ Adding structures of 2238944 via cif-deposit CGI script.	2238944.cif