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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/4/06/24/4062480.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_4062480
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         'C25 H25 F3 Si1'
_chemical_formula_sum            'C25 H25 F3 Si'
_chemical_formula_weight         410.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.092(2)
_cell_angle_beta                 105.670(2)
_cell_angle_gamma                116.434(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2298(4)
_cell_length_b                   10.2607(4)
_cell_length_c                   12.3244(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1092.33(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.248
_cod_database_code               4062480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.7101(2) 0.2613(2) 0.25631(17) 0.0345(5) Uani 1 1 d . . .
C2 C 0.7074(2) 0.2692(2) 0.14830(17) 0.0346(5) Uani 1 1 d . . .
C3 C 0.7497(3) 0.1723(2) 0.08564(19) 0.0448(5) Uani 1 1 d . . .
C4 C 0.6609(3) 0.3670(2) 0.07851(18) 0.0379(5) Uani 1 1 d . . .
C5 C 0.7832(3) 0.4741(3) 0.0315(2) 0.0530(6) Uani 1 1 d . . .
C6 C 0.7415(3) 0.5875(3) -0.0209(2) 0.0493(6) Uani 1 1 d . . .
C7 C 0.7545(4) 0.7027(3) 0.0678(2) 0.0538(6) Uani 1 1 d . . .
C8 C 0.4231(2) 0.24006(19) 0.29550(14) 0.0279(4) Uani 1 1 d . . .
C9 C 0.3388(2) 0.1402(2) 0.18979(16) 0.0310(4) Uani 1 1 d . . .
C10 C 0.1787(2) 0.0601(2) 0.15388(18) 0.0364(5) Uani 1 1 d . . .
C11 C 0.0996(3) 0.0783(2) 0.22266(18) 0.0385(5) Uani 1 1 d . . .
C12 C 0.1804(3) 0.1759(2) 0.32777(19) 0.0420(5) Uani 1 1 d . . .
C13 C 0.3396(2) 0.2548(2) 0.36381(18) 0.0368(5) Uani 1 1 d . . .
C14 C 0.7079(2) 0.3219(2) 0.49883(15) 0.0313(4) Uani 1 1 d . . .
C15 C 0.6796(2) 0.1799(2) 0.51863(18) 0.0390(5) Uani 1 1 d . . .
C16 C 0.7191(2) 0.1542(2) 0.62861(18) 0.0420(5) Uani 1 1 d . . .
C17 C 0.7862(2) 0.2693(2) 0.72273(18) 0.0427(5) Uani 1 1 d . . .
C18 C 0.8156(3) 0.4101(3) 0.70586(18) 0.0433(5) Uani 1 1 d . . .
C19 C 0.7767(2) 0.4362(2) 0.59503(16) 0.0366(5) Uani 1 1 d . . .
C20 C 0.7040(2) 0.55080(19) 0.35024(14) 0.0294(4) Uani 1 1 d . . .
C21 C 0.5972(2) 0.6043(2) 0.32674(16) 0.0325(4) Uani 1 1 d . . .
C22 C 0.6452(3) 0.7557(2) 0.33337(17) 0.0406(5) Uani 1 1 d . . .
C23 C 0.8004(3) 0.8551(2) 0.36294(18) 0.0435(5) Uani 1 1 d . . .
C24 C 0.9087(3) 0.8056(2) 0.38615(17) 0.0406(5) Uani 1 1 d . . .
C25 C 0.8608(2) 0.6547(2) 0.37963(16) 0.0349(5) Uani 1 1 d . . .
F1 F 0.65662(17) 0.11724(15) -0.02435(11) 0.0647(4) Uani 1 1 d . . .
F2 F 0.74045(16) 0.05413(14) 0.13140(12) 0.0608(4) Uani 1 1 d . . .
F3 F 0.89372(16) 0.24478(15) 0.08119(13) 0.0662(4) Uani 1 1 d . . .
Si1 Si 0.63950(6) 0.34837(5) 0.34851(4) 0.02935(16) Uani 1 1 d . . .
H1 H 0.740(2) 0.190(2) 0.2913(17) 0.047(6) Uiso 1 1 d . . .
H4A H 0.635(2) 0.424(2) 0.1256(16) 0.032(5) Uiso 1 1 d . . .
H4B H 0.568(3) 0.304(2) 0.0112(19) 0.050(6) Uiso 1 1 d . . .
H5A H 0.879(3) 0.524(3) 0.099(2) 0.058(7) Uiso 1 1 d . . .
H5B H 0.803(3) 0.417(3) -0.027(3) 0.092(9) Uiso 1 1 d . . .
H6A H 0.630(3) 0.531(3) -0.080(2) 0.073(8) Uiso 1 1 d . . .
H6B H 0.808(3) 0.637(3) -0.068(2) 0.070(8) Uiso 1 1 d . . .
H7A H 0.679(3) 0.656(3) 0.112(2) 0.080(9) Uiso 1 1 d . . .
H7B H 0.861(4) 0.752(3) 0.129(3) 0.097(10) Uiso 1 1 d . . .
H7C H 0.736(3) 0.783(3) 0.032(2) 0.071(7) Uiso 1 1 d . . .
H9 H 0.392(2) 0.127(2) 0.1409(16) 0.031(5) Uiso 1 1 d . . .
H10 H 0.126(2) -0.008(2) 0.0848(18) 0.041(6) Uiso 1 1 d . . .
H11 H -0.002(2) 0.024(2) 0.1988(16) 0.034(5) Uiso 1 1 d . . .
H12 H 0.124(3) 0.187(2) 0.3760(19) 0.053(6) Uiso 1 1 d . . .
H13 H 0.394(2) 0.317(2) 0.4362(19) 0.043(6) Uiso 1 1 d . . .
H15 H 0.632(2) 0.097(2) 0.4522(18) 0.043(6) Uiso 1 1 d . . .
H16 H 0.700(2) 0.059(2) 0.6386(18) 0.048(6) Uiso 1 1 d . . .
H17 H 0.817(2) 0.251(2) 0.799(2) 0.054(6) Uiso 1 1 d . . .
H18 H 0.857(2) 0.488(2) 0.7691(19) 0.048(6) Uiso 1 1 d . . .
H19 H 0.798(2) 0.534(2) 0.5841(16) 0.039(5) Uiso 1 1 d . . .
H21 H 0.491(2) 0.539(2) 0.3073(15) 0.026(5) Uiso 1 1 d . . .
H22 H 0.567(2) 0.788(2) 0.3172(17) 0.045(6) Uiso 1 1 d . . .
H23 H 0.830(3) 0.957(3) 0.3652(18) 0.052(6) Uiso 1 1 d . . .
H24 H 1.016(3) 0.871(3) 0.4057(19) 0.053(7) Uiso 1 1 d . . .
H25 H 0.934(2) 0.621(2) 0.3991(15) 0.029(5) 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
C1 C2 1.331(3) . ?
C1 Si1 1.876(2) . ?
C1 H1 0.98(2) . ?
C2 C3 1.501(3) . ?
C2 C4 1.507(3) . ?
C3 F2 1.340(2) . ?
C3 F3 1.341(2) . ?
C3 F1 1.344(2) . ?
C4 C5 1.531(3) . ?
C4 H4A 0.96(2) . ?
C4 H4B 0.99(2) . ?
C5 C6 1.526(3) . ?
C5 H5A 0.99(2) . ?
C5 H5B 1.02(3) . ?
C6 C7 1.501(3) . ?
C6 H6A 1.04(3) . ?
C6 H6B 1.00(3) . ?
C7 H7A 1.02(3) . ?
C7 H7B 1.01(3) . ?
C7 H7C 1.02(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.397(3) . ?
C8 Si1 1.8742(19) . ?
C9 C10 1.387(3) . ?
C9 H9 0.96(2) . ?
C10 C11 1.377(3) . ?
C10 H10 0.93(2) . ?
C11 C12 1.381(3) . ?
C11 H11 0.89(2) . ?
C12 C13 1.380(3) . ?
C12 H12 0.97(2) . ?
C13 H13 0.93(2) . ?
C14 C19 1.393(3) . ?
C14 C15 1.403(3) . ?
C14 Si1 1.8757(18) . ?
C15 C16 1.381(3) . ?
C15 H15 0.99(2) . ?
C16 C17 1.383(3) . ?
C16 H16 0.93(2) . ?
C17 C18 1.378(3) . ?
C17 H17 0.96(2) . ?
C18 C19 1.391(3) . ?
C18 H18 0.94(2) . ?
C19 H19 0.95(2) . ?
C20 C21 1.399(3) . ?
C20 C25 1.401(3) . ?
C20 Si1 1.8756(18) . ?
C21 C22 1.395(3) . ?
C21 H21 0.938(19) . ?
C22 C23 1.378(3) . ?
C22 H22 0.97(2) . ?
C23 C24 1.383(3) . ?
C23 H23 0.95(2) . ?
C24 C25 1.390(3) . ?
C24 H24 0.95(2) . ?
C25 H25 0.937(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21193182
