Crystallography Open Database

Information card for entry 4323806

Preview

Coordinates	4323806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H106 Ba2 O6 P4 Si8
Calculated formula	C48 H106 Ba2 O6 P4 Si8
SMILES	[Ba]123([P]4([Si](CC[Si]4(C)C)(C)C)[Ba]45([P]16[Si](CC[Si]6(C)C)(C)C)([P]13[Si](CC[Si]1(C)C)(C)C)([O](C)CC[O]5C)[O](C)CC[O]4C)(P1[Si](CC[Si]1(C)C)(C)C)[O](C)CC[O]2C.c1ccccc1.c1ccccc1
Title of publication	Synthesis of Tris(1,2-dimethoxyethane-O,O')barium Bis(2,2,5,5-tetramethyl-2,5-disilaphospholanide) and the Monomer-Dimer Equilibrium in Toluene Solution
Authors of publication	M. Westerhausen; M. Hartmann; W. Schwarz
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	2421 - 2426
a	12.563 ± 0.002 Å
b	20 ± 0.003 Å
c	29.869 ± 0.002 Å
α	90°
β	98.929 ± 0.009°
γ	90°
Cell volume	7413.9 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0828
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections	0.1334
Weighted residual factors for significantly intense reflections	0.1195
Goodness-of-fit parameter for all reflections	1.214
Goodness-of-fit parameter for significantly intense reflections	1.286
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179341 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/38.	4323806.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.	4323806.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323806.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323806.cif
24055	2011-08-12	../uploads/cif-deposit/cod/cif Adding structures of 4323806 via cif-deposit CGI script.	4323806.cif