Crystallography Open Database

Information card for entry 4115724

Preview

Coordinates	4115724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H120 Al2 O20 P2 Si3
Calculated formula	C53 H120 Al2 O20 P2 Si3
SMILES	P1(=[O][Al](OP(=[O][Al](O1)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C)(OC(C)(C)C)OC(C)(C)C
Title of publication	An Efficient, Single-Source Molecular Precursor to Silicoaluminophosphates
Authors of publication	Kyle L. Fujdala; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10133 - 10134
a	14.16 ± 0.002 Å
b	14.665 ± 0.003 Å
c	20.321 ± 0.003 Å
α	96.372 ± 0.003°
β	109.63 ± 0.003°
γ	102.714 ± 0.003°
Cell volume	3797.7 ± 1.1 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2189
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for all reflections	0.1192
Weighted residual factors for significantly intense reflections	0.089
Goodness-of-fit parameter for all reflections	0.74
Goodness-of-fit parameter for significantly intense reflections	1.054
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
178928 (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 4/11/57.	4115724.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.	4115724.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115724.cif
69446	2012-12-14	cif/ Adding structures of 4115724 via cif-deposit CGI script.	4115724.cif