#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012910.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_7012910
loop_
_publ_author_name
'Andrei S. Batsanov'
'Stéphanie M. Cornet'
'Keith B. Dillon'
'Andrés E. Goeta'
'Amber L. Thompson'
'Bao Yu Xue'
_publ_section_title
;
 The synthesis and characterisation of some Group 14 compounds
 containing the 2,4,6-(CF3)3C6H2, 2,6-(CF3)2C6H3 or 2,4-(CF3)2C6H3
 ligands
;
_journal_issue                   12
_journal_name_full               'Dalton Trans.'
_journal_page_first              2496
_journal_page_last               2502
_journal_paper_doi               10.1039/b302544f
_journal_year                    2003
_chemical_formula_moiety         'C16 H6 F14 Si'
_chemical_formula_sum            'C16 H6 F14 Si'
_chemical_formula_weight         492.30
_chemical_melting_point          ?
_chemical_name_common
Bis-(2,6-bis-trifluoromethyl-phenyl)-difluoro-silane
_chemical_name_systematic
; 
Bis-(2,6-bis-trifluoromethyl-phenyl)-difluoro-silane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.48(1)
_cell_angle_beta                 100.30(1)
_cell_angle_gamma                112.50(1)
_cell_formula_units_Z            2
_cell_length_a                   8.221(2)
_cell_length_b                   9.644(2)
_cell_length_c                   12.267(3)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.99
_cell_measurement_theta_min      4.707
_cell_volume                     858.8(4)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.3334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                2970
_reflns_number_total             3601
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b302544f.txt
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012910
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
Si Si 0.30303(7) 0.79845(5) 0.78158(4) 0.02193(12) Uani 1 1 d . . .
F1 F 0.34709(16) 0.97514(12) 0.80871(10) 0.0341(3) Uani 1 1 d . . .
F2 F 0.10860(14) 0.71878(12) 0.80355(10) 0.0312(3) Uani 1 1 d . . .
C11 C 0.2709(2) 0.71238(19) 0.62586(16) 0.0227(4) Uani 1 1 d . . .
C12 C 0.2648(2) 0.56368(19) 0.58856(16) 0.0242(4) Uani 1 1 d . . .
C13 C 0.2499(3) 0.5018(2) 0.47601(18) 0.0327(4) Uani 1 1 d . . .
H13 H 0.2470 0.4019 0.4548 0.039 Uiso 1 1 d R . .
C14 C 0.2393(3) 0.5850(2) 0.39419(18) 0.0358(5) Uani 1 1 d . . .
H14 H 0.2335 0.5445 0.3175 0.043 Uiso 1 1 d R . .
C15 C 0.2372(3) 0.7273(2) 0.42552(18) 0.0325(4) Uani 1 1 d . . .
H15 H 0.2267 0.7838 0.3694 0.039 Uiso 1 1 d R . .
C16 C 0.2503(2) 0.7896(2) 0.53806(17) 0.0261(4) Uani 1 1 d . . .
C17 C 0.2757(2) 0.46038(19) 0.66895(17) 0.0263(4) Uani 1 1 d . . .
F11 F 0.20434(15) 0.48222(11) 0.75708(10) 0.0303(3) Uani 1 1 d . . .
F12 F 0.44854(15) 0.48377(12) 0.71466(10) 0.0343(3) Uani 1 1 d . . .
F13 F 0.18575(17) 0.31076(12) 0.61677(11) 0.0384(3) Uani 1 1 d . . .
C18 C 0.2316(3) 0.9410(2) 0.56055(18) 0.0324(5) Uani 1 1 d . . .
F14 F 0.38949(16) 1.06196(12) 0.61720(12) 0.0411(3) Uani 1 1 d . . .
F15 F 0.10949(16) 0.93385(13) 0.62139(11) 0.0357(3) Uani 1 1 d . . .
F16 F 0.17360(18) 0.97592(15) 0.46375(11) 0.0453(3) Uani 1 1 d . . .
C21 C 0.4896(2) 0.77996(17) 0.88634(15) 0.0211(4) Uani 1 1 d . . .
C22 C 0.6634(2) 0.81344(18) 0.86641(16) 0.0231(4) Uani 1 1 d . . .
C23 C 0.7978(3) 0.7882(2) 0.93676(18) 0.0292(4) Uani 1 1 d . . .
H23 H 0.9120 0.8103 0.9196 0.035 Uiso 1 1 d R . .
C24 C 0.7646(3) 0.7313(2) 1.03103(18) 0.0319(4) Uani 1 1 d . . .
H24 H 0.8535 0.7096 1.0771 0.038 Uiso 1 1 d R . .
C25 C 0.6010(3) 0.7060(2) 1.05816(17) 0.0310(4) Uani 1 1 d . . .
H25 H 0.5801 0.6713 1.1250 0.037 Uiso 1 1 d R . .
C26 C 0.4664(3) 0.73103(18) 0.98838(16) 0.0247(4) Uani 1 1 d . . .
C27 C 0.7200(2) 0.8808(2) 0.76864(17) 0.0267(4) Uani 1 1 d . . .
C28 C 0.2976(3) 0.7080(2) 1.02928(18) 0.0316(4) Uani 1 1 d . . .
F21 F 0.62559(15) 0.95927(12) 0.73135(10) 0.0312(3) Uani 1 1 d . . .
F22 F 0.89594(15) 0.98026(14) 0.79698(11) 0.0394(3) Uani 1 1 d . . .
F23 F 0.69648(18) 0.77255(13) 0.67738(10) 0.0401(3) Uani 1 1 d . . .
F24 F 0.15161(16) 0.58013(13) 0.96861(11) 0.0405(3) Uani 1 1 d . . .
F25 F 0.25171(16) 0.82788(13) 1.02466(10) 0.0336(3) Uani 1 1 d . . .
F26 F 0.31984(19) 0.69759(16) 1.13842(11) 0.0481(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si F2 104.06(6) . . ?
F1 Si C11 113.76(7) . . ?
F2 Si C11 104.65(7) . . ?
F1 Si C21 105.27(7) . . ?
F2 Si C21 113.17(8) . . ?
C11 Si C21 115.53(8) . . ?
F1 Si F21 70.83(5) . . ?
F2 Si F21 173.14(5) . . ?
C11 Si F21 74.09(6) . . ?
C21 Si F21 73.07(6) . . ?
F1 Si F11 172.60(6) . . ?
F2 Si F11 70.18(5) . . ?
C11 Si F11 72.78(6) . . ?
C21 Si F11 73.72(6) . . ?
F21 Si F11 115.29(4) . . ?
C16 C11 C12 114.88(17) . . ?
C16 C11 Si 123.28(13) . . ?
C12 C11 Si 121.84(14) . . ?
C13 C12 C11 122.66(18) . . ?
C13 C12 C17 114.69(16) . . ?
C11 C12 C17 122.65(17) . . ?
C12 C13 C14 120.28(18) . . ?
C15 C14 C13 119.14(19) . . ?
C14 C15 C16 120.93(19) . . ?
C15 C16 C11 121.97(17) . . ?
C15 C16 C18 116.10(17) . . ?
C11 C16 C18 121.86(17) . . ?
F13 C17 F11 106.20(15) . . ?
F13 C17 F12 106.45(14) . . ?
F11 C17 F12 106.43(15) . . ?
F13 C17 C12 112.18(16) . . ?
F11 C17 C12 112.68(14) . . ?
F12 C17 C12 112.42(15) . . ?
C17 F11 Si 97.49(9) . . ?
F16 C18 F15 106.62(15) . . ?
F16 C18 F14 106.20(15) . . ?
F15 C18 F14 107.84(17) . . ?
F16 C18 C16 111.88(17) . . ?
F15 C18 C16 110.96(15) . . ?
F14 C18 C16 112.99(16) . . ?
C22 C21 C26 115.14(16) . . ?
C22 C21 Si 121.37(14) . . ?
C26 C21 Si 123.48(13) . . ?
C23 C22 C21 122.57(18) . . ?
C23 C22 C27 114.40(17) . . ?
C21 C22 C27 123.02(16) . . ?
C24 C23 C22 119.97(18) . . ?
C23 C24 C25 119.58(18) . . ?
C24 C25 C26 120.66(19) . . ?
C25 C26 C21 121.80(18) . . ?
C25 C26 C28 116.19(18) . . ?
C21 C26 C28 121.98(17) . . ?
F22 C27 F23 106.41(15) . . ?
F22 C27 F21 106.04(14) . . ?
F23 C27 F21 106.02(15) . . ?
F22 C27 C22 112.31(16) . . ?
F23 C27 C22 112.72(14) . . ?
F21 C27 C22 112.80(15) . . ?
F24 C28 F26 106.43(16) . . ?
F24 C28 F25 106.82(17) . . ?
F26 C28 F25 105.76(16) . . ?
F24 C28 C26 113.33(16) . . ?
F26 C28 C26 112.35(17) . . ?
F25 C28 C26 111.66(15) . . ?
C27 F21 Si 99.44(10) . . ?
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
Si F1 1.5694(11) . ?
Si F2 1.5790(13) . ?
Si C11 1.895(2) . ?
Si C21 1.8991(19) . ?
Si F21 2.7450(13) . ?
Si F11 2.7925(13) . ?
C11 C16 1.418(3) . ?
C11 C12 1.418(2) . ?
C12 C13 1.385(3) . ?
C12 C17 1.517(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.390(3) . ?
C16 C18 1.517(3) . ?
C17 F13 1.334(2) . ?
C17 F11 1.346(2) . ?
C17 F12 1.348(2) . ?
C18 F16 1.337(2) . ?
C18 F15 1.341(2) . ?
C18 F14 1.344(2) . ?
C21 C22 1.415(3) . ?
C21 C26 1.420(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.509(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.393(3) . ?
C26 C28 1.508(3) . ?
C27 F22 1.339(2) . ?
C27 F23 1.343(2) . ?
C27 F21 1.345(2) . ?
C28 F24 1.338(2) . ?
C28 F26 1.342(2) . ?
C28 F25 1.352(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21146173
