#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012909.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_7012909
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 Cl2 F12 Si'
_chemical_formula_sum            'C16 H6 Cl2 F12 Si'
_chemical_formula_weight         525.20
_chemical_melting_point          ?
_chemical_name_common
bis-(2,4-bis-trifluoromethyl-phenyl)-dichloro-silane
_chemical_name_systematic
' bis-(2,4-bis-trifluoromethyl-phenyl)-dichloro-silane'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.429(7)
_cell_length_b                   11.534(7)
_cell_length_c                   16.608(10)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      12.0
_cell_volume                     1902(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART 1K CCD 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17420
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS (G.M.Sheldrick, 1998), R(int)=0.045 before correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+1.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4018
_reflns_number_total             5059
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b302544f.txt
_cod_data_source_block           (4a)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7012909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65768(5) 0.51964(4) 0.20903(3) 0.02141(11) Uani 1 1 d . . .
Cl1 Cl 0.68478(5) 0.44718(4) 0.10273(3) 0.03322(12) Uani 1 1 d . . .
Cl2 Cl 0.84785(4) 0.56570(4) 0.28110(3) 0.03209(11) Uani 1 1 d . . .
F11 F 0.63963(12) 0.63895(11) 0.35897(7) 0.0363(3) Uani 1 1 d . . .
F12 F 0.51594(14) 0.78231(11) 0.37067(7) 0.0400(3) Uani 1 1 d . . .
F13 F 0.42577(14) 0.61668(14) 0.32785(8) 0.0491(4) Uani 1 1 d . . .
F14 F 0.31684(14) 1.03746(11) 0.14684(8) 0.0410(3) Uani 1 1 d . . .
F15 F 0.18836(14) 0.93692(13) 0.04535(10) 0.0574(4) Uani 1 1 d . . .
F16 F 0.36177(17) 1.02197(12) 0.02999(9) 0.0546(4) Uani 1 1 d . . .
F21 F 0.38437(12) 0.46368(10) 0.11266(7) 0.0342(3) Uani 1 1 d . . .
F22 F 0.40973(13) 0.28337(11) 0.08869(7) 0.0380(3) Uani 1 1 d . . .
F23 F 0.24974(11) 0.33617(13) 0.13642(8) 0.0417(3) Uani 1 1 d . . .
F24 F 0.43326(19) 0.03922(11) 0.36202(8) 0.0566(4) Uani 1 1 d . . .
F25 F 0.36119(17) 0.16518(14) 0.43117(12) 0.0628(5) Uani 1 1 d . . .
F26 F 0.56284(15) 0.10468(14) 0.47861(8) 0.0562(4) Uani 1 1 d . . .
C11 C 0.55451(16) 0.65586(14) 0.17816(10) 0.0202(3) Uani 1 1 d . . .
C12 C 0.50306(17) 0.72449(15) 0.23154(10) 0.0213(3) Uani 1 1 d . . .
C13 C 0.42706(18) 0.82368(15) 0.20197(11) 0.0237(3) Uani 1 1 d . . .
H13 H 0.392(2) 0.867(2) 0.2381(14) 0.027(5) Uiso 1 1 d . . .
C14 C 0.40010(17) 0.85683(15) 0.11783(11) 0.0238(3) Uani 1 1 d . . .
C15 C 0.44899(19) 0.79143(16) 0.06340(11) 0.0259(4) Uani 1 1 d . . .
H15 H 0.433(2) 0.815(2) 0.0082(15) 0.035(6) Uiso 1 1 d . . .
C16 C 0.52517(18) 0.69245(15) 0.09360(11) 0.0237(3) Uani 1 1 d . . .
H16 H 0.555(2) 0.6462(19) 0.0559(13) 0.024(5) Uiso 1 1 d . . .
C17 C 0.52133(19) 0.69136(16) 0.32278(11) 0.0268(4) Uani 1 1 d . . .
C18 C 0.3167(2) 0.96296(17) 0.08539(12) 0.0315(4) Uani 1 1 d . . .
C21 C 0.59136(17) 0.40370(14) 0.26564(10) 0.0209(3) Uani 1 1 d . . .
C22 C 0.47015(16) 0.34111(14) 0.23214(10) 0.0200(3) Uani 1 1 d . . .
C23 C 0.43092(17) 0.25555(15) 0.27885(10) 0.0212(3) Uani 1 1 d . . .
H23 H 0.351(2) 0.2156(19) 0.2555(14) 0.027(5) Uiso 1 1 d . . .
C24 C 0.51215(18) 0.22985(15) 0.36062(10) 0.0226(3) Uani 1 1 d . . .
C25 C 0.63116(19) 0.28942(16) 0.39549(11) 0.0262(4) Uani 1 1 d . . .
H25 H 0.690(2) 0.270(2) 0.4503(15) 0.036(6) Uiso 1 1 d . . .
C26 C 0.66982(18) 0.37519(16) 0.34834(11) 0.0248(3) Uani 1 1 d . . .
H26 H 0.755(2) 0.413(2) 0.3713(14) 0.032(6) Uiso 1 1 d . . .
C27 C 0.37848(18) 0.35707(16) 0.14309(11) 0.0252(3) Uani 1 1 d . . .
C28 C 0.4674(2) 0.13455(16) 0.40828(11) 0.0278(4) 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'
Cl Cl 0.1484 0.1585 '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
C21 Si C11 117.47(8) . . ?
C21 Si Cl2 109.29(6) . . ?
C11 Si Cl2 108.22(7) . . ?
C21 Si Cl1 108.00(7) . . ?
C11 Si Cl1 108.88(6) . . ?
Cl2 Si Cl1 104.17(5) . . ?
C21 Si F21 70.51(6) . . ?
C11 Si F21 69.55(7) . . ?
Cl2 Si F21 176.92(4) . . ?
Cl1 Si F21 78.71(5) . . ?
C21 Si F11 77.18(7) . . ?
C11 Si F11 69.90(6) . . ?
Cl2 Si F11 71.41(5) . . ?
Cl1 Si F11 174.30(4) . . ?
F21 Si F11 105.64(5) . . ?
C27 F21 Si 98.52(9) . . ?
C17 F11 Si 97.00(10) . . ?
C26 C21 C22 116.61(15) . . ?
C26 C21 Si 117.44(13) . . ?
C22 C21 Si 125.94(12) . . ?
C23 C22 C21 121.53(15) . . ?
C23 C22 C27 115.30(15) . . ?
C21 C22 C27 123.10(15) . . ?
C22 C23 C24 119.92(16) . . ?
C22 C23 H23 120.0(13) . . ?
C24 C23 H23 120.1(13) . . ?
C25 C24 C23 120.16(16) . . ?
C25 C24 C28 121.65(16) . . ?
C23 C24 C28 118.18(16) . . ?
C24 C25 C26 119.63(16) . . ?
C24 C25 H25 121.3(15) . . ?
C26 C25 H25 119.0(15) . . ?
C25 C26 C21 122.16(16) . . ?
C25 C26 H26 119.6(14) . . ?
C21 C26 H26 118.2(14) . . ?
F23 C27 F21 107.21(15) . . ?
F23 C27 F22 105.87(15) . . ?
F21 C27 F22 106.10(15) . . ?
F23 C27 C22 112.28(15) . . ?
F21 C27 C22 113.23(14) . . ?
F22 C27 C22 111.66(15) . . ?
F25 C28 F24 106.71(18) . . ?
F25 C28 F26 106.51(17) . . ?
F24 C28 F26 106.90(17) . . ?
F25 C28 C24 112.10(16) . . ?
F24 C28 C24 111.79(15) . . ?
F26 C28 C24 112.45(16) . . ?
C16 C11 C12 116.77(16) . . ?
C16 C11 Si 116.93(13) . . ?
C12 C11 Si 126.30(13) . . ?
C13 C12 C11 121.60(16) . . ?
C13 C12 C17 116.30(15) . . ?
C11 C12 C17 122.04(15) . . ?
C14 C13 C12 119.86(16) . . ?
C14 C13 H13 119.9(14) . . ?
C12 C13 H13 120.2(14) . . ?
C15 C14 C13 120.18(16) . . ?
C15 C14 C18 119.78(16) . . ?
C13 C14 C18 120.03(16) . . ?
C14 C15 C16 119.55(16) . . ?
C14 C15 H15 119.7(15) . . ?
C16 C15 H15 120.7(15) . . ?
C15 C16 C11 122.04(16) . . ?
C15 C16 H16 119.4(13) . . ?
C11 C16 H16 118.5(13) . . ?
F12 C17 F13 107.55(16) . . ?
F12 C17 F11 106.85(15) . . ?
F13 C17 F11 106.40(16) . . ?
F12 C17 C12 112.56(16) . . ?
F13 C17 C12 110.90(15) . . ?
F11 C17 C12 112.24(15) . . ?
F15 C18 F14 106.99(17) . . ?
F15 C18 F16 106.35(17) . . ?
F14 C18 F16 106.25(17) . . ?
F15 C18 C14 112.19(17) . . ?
F14 C18 C14 112.69(16) . . ?
F16 C18 C14 111.95(17) . . ?
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 C21 1.8838(19) . ?
Si C11 1.8845(19) . ?
Si Cl2 2.0479(13) . ?
Si Cl1 2.0497(12) . ?
Si F21 2.882(2) . ?
Si F11 2.9013(18) . ?
F21 C27 1.338(2) . ?
F22 C27 1.351(2) . ?
F23 C27 1.335(2) . ?
F24 C28 1.326(2) . ?
F25 C28 1.325(3) . ?
F26 C28 1.327(2) . ?
F11 C17 1.340(2) . ?
F12 C17 1.328(2) . ?
F13 C17 1.339(2) . ?
F14 C18 1.334(2) . ?
F15 C18 1.334(3) . ?
F16 C18 1.340(3) . ?
C21 C26 1.406(2) . ?
C21 C22 1.413(2) . ?
C22 C23 1.392(2) . ?
C22 C27 1.506(2) . ?
C23 C24 1.395(2) . ?
C23 H23 0.93(2) . ?
C24 C25 1.381(3) . ?
C24 C28 1.510(2) . ?
C25 C26 1.396(3) . ?
C25 H25 0.96(2) . ?
C26 H26 0.96(2) . ?
C11 C16 1.407(2) . ?
C11 C12 1.411(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.517(3) . ?
C13 C14 1.392(3) . ?
C13 H13 0.94(2) . ?
C14 C15 1.389(3) . ?
C14 C18 1.503(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.92(2) . ?
C16 H16 0.95(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Si C21 C26 6.43(15) . . . . ?
Cl1 Si C11 C16 -6.23(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21146175
