Crystallography Open Database

Information card for entry 4116303

Preview

Coordinates	4116303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H55 O Si2 Y
Calculated formula	C31 H55 O Si2 Y
SMILES	[Y]1234(C([Si](C)(C)C)[Si](C)(C)C)(Oc5c(C(C)(C)C)cccc5C(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	C-H Bonds Are Not Elongated by Coordination to Lanthanide Metals: Single-Crystal Neutron Diffraction Structures of (C5Me5)Y(OC6H3tBu2)CH(SiMe3)2 at 20 K and (C5Me5)La{CH(SiMe3)2}2 at 15 K
Authors of publication	Wim T. Klooster; Lee Brammer; Colin J. Schaverien; Peter H. M. Budzelaar
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	1381 - 1382
a	9.476 ± 0.003 Å
b	22.133 ± 0.008 Å
c	15.815 ± 0.005 Å
α	90°
β	91.75 ± 0.03°
γ	90°
Cell volume	3315.4 ± 1.9 Å³
Cell temperature	128 ± 5 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1329
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for all reflections	0.2285
Weighted residual factors for significantly intense reflections	0.1548
Goodness-of-fit parameter for all reflections	0.993
Goodness-of-fit parameter for significantly intense reflections	1.042
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
178934 (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 4/11/63.	4116303.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.	4116303.cif
70914	2013-01-11	cif/ Adding structures of 4116303 via cif-deposit CGI script.	4116303.cif