Crystallography Open Database

Information card for entry 4116855

Preview

Coordinates	4116855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H134 F2 Na4 P2 Si4
Calculated formula	C78 H134 F2 Na4 P2 Si4
SMILES	[Na]1[F]([Si]([P][Si](C(C)C)(C(C)C)C(C)C)(c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([Na][F]1([Na])[Si]([P][Si](C(C)C)(C(C)C)C(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Na]
Title of publication	Intriguing Tetrasodium Dication Cluster Na42+ Stabilized between Two Silyl(fluorosilyl)phosphanide Shells
Authors of publication	Matthias Driess; Hans Pritzkow; Markus Skipinski; Uwe Winkler
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	10774 - 10775
a	10.919 ± 0.006 Å
b	26.14 ± 0.014 Å
c	15.057 ± 0.008 Å
α	90°
β	102.78 ± 0.04°
γ	90°
Cell volume	4191 ± 4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1368
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289785 (current)	2024-02-12	Fixing a few Z values and formulae	4116855.cif
178939	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 4/11/68.	4116855.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116855.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116855.cif
73044	2013-02-06	cif/ Adding structures of 4116855 via cif-deposit CGI script.	4116855.cif