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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/4/06/24/4062477.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_4062477
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 Ge1'
_chemical_formula_sum            'C21 H15 F3 Ge'
_chemical_formula_weight         396.92
_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                   15.2629(7)
_cell_length_b                   15.2629(7)
_cell_length_c                   15.2629(8)
_cell_measurement_temperature    150(2)
_cell_volume                     3555.6(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.483
_cod_database_code               4062477
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
Ge1 Ge 0.112373(16) 0.887627(16) 0.387627(16) 0.02658(16) Uani 1 3 d S . .
F1 F 0.36791(11) 0.71238(15) 0.24092(14) 0.0690(6) Uani 1 1 d . . .
C1 C 0.18551(17) 0.81449(17) 0.31449(17) 0.0312(10) Uani 1 3 d S . .
C2 C 0.23039(18) 0.76961(18) 0.26961(18) 0.0345(10) Uani 1 3 d S . .
C3 C 0.28583(17) 0.71417(17) 0.21417(17) 0.0359(10) Uani 1 3 d S . .
C4 C 0.18685(15) 0.97698(16) 0.43841(15) 0.0283(5) Uani 1 1 d . . .
C5 C 0.26105(17) 0.95459(19) 0.48613(17) 0.0360(6) Uani 1 1 d . . .
C6 C 0.31290(19) 1.0188(2) 0.52393(18) 0.0415(7) Uani 1 1 d . . .
C7 C 0.29168(19) 1.1057(2) 0.51492(19) 0.0417(7) Uani 1 1 d . . .
C8 C 0.2184(2) 1.12987(19) 0.4675(2) 0.0419(7) Uani 1 1 d . . .
C9 C 0.16628(18) 1.06557(17) 0.42952(17) 0.0345(6) Uani 1 1 d . . .
H5 H 0.2748(18) 0.8911(19) 0.4932(18) 0.040(8) Uiso 1 1 d . . .
H6 H 0.364(2) 1.002(2) 0.555(2) 0.053(9) Uiso 1 1 d . . .
H7 H 0.325(2) 1.149(2) 0.5389(19) 0.049(9) Uiso 1 1 d . . .
H8 H 0.2010(19) 1.193(2) 0.4624(19) 0.050(9) Uiso 1 1 d . . .
H9 H 0.114(2) 1.085(2) 0.399(2) 0.053(9) 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
Ge1 C1 1.934(4) . ?
Ge1 C4 1.937(2) 11_564 ?
Ge1 C4 1.937(2) 8_655 ?
Ge1 C4 1.937(2) . ?
F1 C3 1.318(2) . ?
C1 C2 1.186(6) . ?
C2 C3 1.466(6) . ?
C3 F1 1.318(2) 11_564 ?
C3 F1 1.318(2) 8_655 ?
C4 C5 1.389(4) . ?
C4 C9 1.395(3) . ?
C5 C6 1.385(4) . ?
C5 H5 1.00(3) . ?
C6 C7 1.374(4) . ?
C6 H6 0.95(3) . ?
C7 C8 1.382(4) . ?
C7 H7 0.91(3) . ?
C8 C9 1.390(4) . ?
C8 H8 1.01(3) . ?
C9 H9 0.98(3) . ?
