Crystallography Open Database

Information card for entry 7027322

Preview

Coordinates	7027322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 B F15 Hf O Si2
Calculated formula	C46 H48 B F15 Hf O Si2
SMILES	[Hf]1234567([c]8([cH]1[c]2([cH]3[cH]48)[Si](C)(C)C)[Si](C)(C)C)([CH2]=[C]5([C]6(C)=[CH2]7)C)[O](CC)CC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)Cc1ccccc1
Title of publication	Reaction of B(C6F5)3 with zirconium and hafnium benzyl diene complexes. The crystal and molecular structures of Cp″Zr(C6F5){η4-CH2CMeCHCHB(C6F5)2} and [Cp″Hf(2,3-Me2C4H4)(OEt2)][PhCH2B(C6F5)3] [Cp″ = 1,3-(SiMe3)2C5H3]
Authors of publication	Pindado, Gerardo Jiménez; Thornton-Pett, Mark; Hursthouse, Michael B.; Coles, Simon J.; Bochmann, M.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	10
Pages of publication	1663
a	11.191 ± 0.0015 Å
b	13.1465 ± 0.0015 Å
c	17.506 ± 0.002 Å
α	104.763 ± 0.01°
β	94.315 ± 0.011°
γ	103.276 ± 0.01°
Cell volume	2399.3 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0483
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179979 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027322.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.	7027322.cif
95268	2014-01-28	cif/ Adding structures of 7027322, 7027323 via cif-deposit CGI script.	7027322.cif