Crystallography Open Database

Information card for entry 4112633

Preview

Coordinates	4112633.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Rb-(2,2,2-crypt)]2(Si5)*4(NH3)
Formula	C36 H72 N8 O12 Rb2 Si5
Calculated formula	C36 H72 N8 O12 Rb2 Si5
SMILES	[Si]12[Si]34[Si]5[Si]13[Si]245.[Rb]1234567[N]%12%13CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC%12)CC[O]6CC[O]7CC%13.[Rb]1234567[N]%12%13CC[O]4CC[O]5CC[N]1(CC[O]7CC[O]6CC%12)CC[O]3CC[O]2CC%13.N.N.N.N
Title of publication	Naked Deltahedral Silicon Clusters in Solution: Synthesis and Characterization of Si93- and Si52-
Authors of publication	Jose M. Goicoechea; Slavi C. Sevov
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	6860 - 6861
a	11.1627 ± 0.0019 Å
b	11.863 ± 0.003 Å
c	12.101 ± 0.002 Å
α	119.333 ± 0.003°
β	100.859 ± 0.003°
γ	91.662 ± 0.004°
Cell volume	1358.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178897 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26.	4112633.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112633.cif
65042	2012-09-04	cif/ Adding structures of 4112633 via cif-deposit CGI script.	4112633.cif