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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/4/06/24/4062481.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_4062481
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         'C27 H21 F3 Si1'
_chemical_formula_sum            'C27 H21 F3 Si'
_chemical_formula_weight         430.53
_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                105.3040(10)
_cell_angle_beta                 98.6910(10)
_cell_angle_gamma                114.0070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2663(2)
_cell_length_b                   11.1733(2)
_cell_length_c                   12.7350(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1110.63(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.287
_cod_database_code               4062481
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 0.38341(16) 0.66748(14) 0.37967(11) 0.0279(3) Uani 1 1 d . . .
C2 C 0.39360(16) 0.72770(13) 0.48772(11) 0.0272(3) Uani 1 1 d . . .
C3 C 0.52864(18) 0.74472(16) 0.58196(12) 0.0361(3) Uani 1 1 d . . .
C4 C 0.28278(16) 0.78388(14) 0.52783(11) 0.0279(3) Uani 1 1 d . . .
C5 C 0.27886(17) 0.89665(14) 0.50348(12) 0.0313(3) Uani 1 1 d . . .
C6 C 0.17489(19) 0.94894(17) 0.54039(14) 0.0407(4) Uani 1 1 d . . .
C7 C 0.0742(2) 0.88792(19) 0.60064(14) 0.0469(4) Uani 1 1 d . . .
C8 C 0.0760(2) 0.7749(2) 0.62437(14) 0.0489(4) Uani 1 1 d . . .
C9 C 0.1809(2) 0.72394(18) 0.58958(13) 0.0405(4) Uani 1 1 d . . .
C10 C 0.06266(15) 0.66702(13) 0.24689(11) 0.0248(3) Uani 1 1 d . . .
C11 C 0.04057(18) 0.75227(15) 0.19048(12) 0.0326(3) Uani 1 1 d . . .
C12 C -0.0906(2) 0.78239(17) 0.19073(15) 0.0419(4) Uani 1 1 d . . .
C13 C -0.20269(19) 0.72790(17) 0.24689(14) 0.0408(4) Uani 1 1 d . . .
C14 C -0.18352(18) 0.64346(16) 0.30377(13) 0.0375(3) Uani 1 1 d . . .
C15 C -0.05275(17) 0.61250(14) 0.30303(12) 0.0308(3) Uani 1 1 d . . .
C16 C 0.35608(15) 0.69287(14) 0.15099(11) 0.0260(3) Uani 1 1 d . . .
C17 C 0.35745(17) 0.60970(15) 0.04786(12) 0.0315(3) Uani 1 1 d . . .
C18 C 0.45194(18) 0.67016(18) -0.01701(13) 0.0401(4) Uani 1 1 d . . .
C19 C 0.54624(19) 0.81437(18) 0.01997(14) 0.0429(4) Uani 1 1 d . . .
C20 C 0.54873(18) 0.89899(17) 0.12241(14) 0.0393(3) Uani 1 1 d . . .
C21 C 0.45468(17) 0.83859(15) 0.18732(12) 0.0315(3) Uani 1 1 d . . .
C22 C 0.12962(15) 0.41835(13) 0.17919(11) 0.0249(3) Uani 1 1 d . . .
C23 C 0.21549(17) 0.34329(14) 0.19539(12) 0.0292(3) Uani 1 1 d . . .
C24 C 0.13646(18) 0.19743(15) 0.15309(12) 0.0323(3) Uani 1 1 d . . .
C25 C -0.02978(18) 0.12352(14) 0.09320(12) 0.0312(3) Uani 1 1 d . . .
C26 C -0.11696(18) 0.19478(15) 0.07404(12) 0.0313(3) Uani 1 1 d . . .
C27 C -0.03753(17) 0.34073(14) 0.11690(12) 0.0298(3) Uani 1 1 d . . .
F1 F 0.61734(13) 0.87776(11) 0.65412(9) 0.0611(3) Uani 1 1 d . . .
F3 F 0.46915(13) 0.66934(13) 0.64557(9) 0.0635(3) Uani 1 1 d . . .
F2 F 0.63714(12) 0.70741(12) 0.54640(8) 0.0580(3) Uani 1 1 d . . .
Si1 Si 0.22990(4) 0.61499(4) 0.23993(3) 0.02356(10) Uani 1 1 d . . .
H1 H 0.4706(19) 0.6407(15) 0.3696(13) 0.033(4) Uiso 1 1 d . . .
H5 H 0.3480(19) 0.9407(16) 0.4598(13) 0.035(4) Uiso 1 1 d . . .
H6 H 0.174(2) 1.0288(19) 0.5218(15) 0.049(5) Uiso 1 1 d . . .
H7 H -0.001(2) 0.923(2) 0.6246(17) 0.063(6) Uiso 1 1 d . . .
H8 H 0.003(3) 0.730(2) 0.6652(18) 0.067(6) Uiso 1 1 d . . .
H9 H 0.186(2) 0.6467(19) 0.6072(15) 0.049(5) Uiso 1 1 d . . .
H11 H 0.119(2) 0.7929(17) 0.1495(14) 0.042(4) Uiso 1 1 d . . .
H12 H -0.106(2) 0.840(2) 0.1497(16) 0.057(5) Uiso 1 1 d . . .
H13 H -0.292(2) 0.7511(18) 0.2463(15) 0.053(5) Uiso 1 1 d . . .
H14 H -0.261(2) 0.6059(19) 0.3433(16) 0.053(5) Uiso 1 1 d . . .
H15 H -0.039(2) 0.5543(18) 0.3421(14) 0.041(4) Uiso 1 1 d . . .
H17 H 0.2922(19) 0.5075(17) 0.0217(13) 0.036(4) Uiso 1 1 d . . .
H18 H 0.450(2) 0.6091(19) -0.0894(16) 0.054(5) Uiso 1 1 d . . .
H19 H 0.613(2) 0.8598(19) -0.0241(16) 0.052(5) Uiso 1 1 d . . .
H20 H 0.615(2) 0.9993(19) 0.1488(15) 0.048(5) Uiso 1 1 d . . .
H21 H 0.455(2) 0.8977(17) 0.2575(15) 0.040(4) Uiso 1 1 d . . .
H23 H 0.335(2) 0.3959(17) 0.2358(14) 0.039(4) Uiso 1 1 d . . .
H24 H 0.198(2) 0.1476(17) 0.1654(14) 0.039(4) Uiso 1 1 d . . .
H25 H -0.0857(19) 0.0198(17) 0.0620(13) 0.037(4) Uiso 1 1 d . . .
H26 H -0.232(2) 0.1454(16) 0.0327(13) 0.035(4) Uiso 1 1 d . . .
H27 H -0.1015(19) 0.3877(16) 0.1054(13) 0.036(4) 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 1.3325(19) . ?
C1 Si1 1.8814(14) . ?
C1 H1 0.983(16) . ?
C2 C4 1.4909(18) . ?
C2 C3 1.5080(19) . ?
C3 F2 1.3299(18) . ?
C3 F1 1.3364(18) . ?
C3 F3 1.3367(18) . ?
C4 C5 1.3875(19) . ?
C4 C9 1.395(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.979(16) . ?
C6 C7 1.378(2) . ?
C6 H6 0.985(19) . ?
C7 C8 1.380(3) . ?
C7 H7 0.98(2) . ?
C8 C9 1.383(2) . ?
C8 H8 0.97(2) . ?
C9 H9 0.963(18) . ?
C10 C11 1.3930(19) . ?
C10 C15 1.3989(19) . ?
C10 Si1 1.8694(13) . ?
C11 C12 1.387(2) . ?
C11 H11 0.990(17) . ?
C12 C13 1.379(2) . ?
C12 H12 0.97(2) . ?
C13 C14 1.380(2) . ?
C13 H13 0.965(19) . ?
C14 C15 1.390(2) . ?
C14 H14 0.959(19) . ?
C15 H15 0.952(17) . ?
C16 C17 1.3997(19) . ?
C16 C21 1.4015(19) . ?
C16 Si1 1.8707(13) . ?
C17 C18 1.392(2) . ?
C17 H17 0.978(16) . ?
C18 C19 1.382(2) . ?
C18 H18 0.983(19) . ?
C19 C20 1.385(2) . ?
C19 H19 0.976(19) . ?
C20 C21 1.390(2) . ?
C20 H20 0.962(18) . ?
C21 H21 0.960(17) . ?
C22 C27 1.3975(19) . ?
C22 C23 1.4014(18) . ?
C22 Si1 1.8744(13) . ?
C23 C24 1.389(2) . ?
C23 H23 0.989(17) . ?
C24 C25 1.383(2) . ?
C24 H24 0.966(17) . ?
C25 C26 1.383(2) . ?
C25 H25 0.987(16) . ?
C26 C27 1.3897(19) . ?
C26 H26 0.954(16) . ?
C27 H27 0.956(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21193181
