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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4062478
loop_
_publ_author_name
'Brisdon, Alan K.'
'Crossley, Ian R.'
'Pritchard, Robin G.'
'Sadiq, Ghazala'
'Warren, John E.'
_publ_section_title
;
Preparation and Functionalization of a Range of Main-Group 
Trifluoropropynyl Organometallic Compounds: The Application of 
Metalloid-Directed Carbolithiation to the Selective Synthesis of 
Novel Fluorocarbon Fragments.
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5534
_journal_page_last               5542
_journal_paper_doi               10.1021/om034146t
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C21 H15 F3 Si1'
_chemical_formula_sum            'C21 H15 F3 Si'
_chemical_formula_weight         352.42
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1654(7)
_cell_length_b                   15.1654(7)
_cell_length_c                   15.1654(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3487.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.342
_cod_database_code               4062478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'-z, -x, -y'
'z, -x-1/2, y-1/2'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.11387(4) 0.88613(4) 0.38613(4) 0.0227(3) Uani 1 3 d S . .
F1 F 0.36832(10) 0.71099(11) 0.24257(12) 0.0538(5) Uani 1 1 d . . .
C1 C 0.18469(17) 0.81531(17) 0.31531(17) 0.0265(10) Uani 1 3 d S . .
C2 C 0.23000(17) 0.77000(17) 0.27000(17) 0.0278(10) Uani 1 3 d S . .
C3 C 0.28594(16) 0.71406(16) 0.21406(16) 0.0294(10) Uani 1 3 d S . .
C4 C 0.18520(15) 0.97348(15) 0.43441(15) 0.0229(6) Uani 1 1 d . . .
C5 C 0.26106(17) 0.95156(18) 0.48185(16) 0.0302(6) Uani 1 1 d . . .
C6 C 0.31230(18) 1.01650(19) 0.52111(18) 0.0351(7) Uani 1 1 d . . .
C7 C 0.29008(18) 1.10425(19) 0.51256(18) 0.0347(7) Uani 1 1 d . . .
C8 C 0.21582(18) 1.12722(18) 0.46557(18) 0.0346(7) Uani 1 1 d . . .
C9 C 0.16387(17) 1.06281(16) 0.42679(17) 0.0281(6) Uani 1 1 d . . .
H5 H 0.2768(15) 0.8886(17) 0.4917(16) 0.032(7) Uiso 1 1 d . . .
H6 H 0.3642(18) 1.0004(17) 0.5527(17) 0.039(8) Uiso 1 1 d . . .
H7 H 0.3250(16) 1.1458(17) 0.5371(16) 0.028(7) Uiso 1 1 d . . .
H8 H 0.1981(17) 1.1868(19) 0.4612(17) 0.040(8) Uiso 1 1 d . . .
H9 H 0.1126(16) 1.0782(15) 0.3948(16) 0.026(6) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.860(5) . ?
Si1 C4 1.860(2) . ?
Si1 C4 1.860(2) 8_655 ?
Si1 C4 1.860(2) 11_564 ?
F1 C3 1.323(2) . ?
C1 C2 1.190(6) . ?
C2 C3 1.470(6) . ?
C3 F1 1.323(2) 11_564 ?
C3 F1 1.323(2) 8_655 ?
C4 C5 1.397(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.389(4) . ?
C5 H5 1.00(3) . ?
C6 C7 1.379(4) . ?
C6 H6 0.95(3) . ?
C7 C8 1.378(4) . ?
C7 H7 0.90(3) . ?
C8 C9 1.386(4) . ?
C8 H8 0.94(3) . ?
C9 H9 0.95(2) . ?
