#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/21/4122107.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_4122107
loop_
_publ_author_name
'Pan, Baofei'
'Gabbaï, François P'
_publ_section_title
;
 [Sb(C6F5)4][B(C6F5)4]: An Air Stable, Lewis Acidic Stibonium Salt That
 Activates Strong Element-Fluorine Bonds.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9564
_journal_page_last               9567
_journal_paper_doi               10.1021/ja505214m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C48 B F40 Sb'
_chemical_formula_weight         1469.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.836(3)
_cell_length_b                   16.836(3)
_cell_length_c                   8.201(3)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.42
_cell_volume                     2324.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14719
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0259
_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)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2821
_reflns_number_total             2931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505214m_si_002.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122105--4122107.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         734.52
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum        'C24 B0.50 F20 Sb0.50'
_cod_database_code               4122107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
Sb1 Sb 0.0000 0.5000 -0.2500 0.03487(8) Uani 1 4 d S
F1 F 0.09110(11) 0.54010(10) 0.0687(2) 0.0675(5) Uani 1 1 d .
F2 F 0.18164(10) 0.45377(12) 0.2751(2) 0.0752(5) Uani 1 1 d .
F3 F 0.20980(10) 0.29823(12) 0.2100(2) 0.0820(7) Uani 1 1 d .
F4 F 0.14933(11) 0.23007(10) -0.0613(3) 0.0753(6) Uani 1 1 d .
F5 F 0.05794(8) 0.31582(8) -0.2650(3) 0.0567(4) Uani 1 1 d .
F6 F -0.07116(7) 0.10558(8) 0.2350(3) 0.0497(3) Uani 1 1 d .
F7 F -0.00005(11) 0.19540(10) 0.4576(2) 0.0624(5) Uani 1 1 d .
F8 F 0.16168(12) 0.19890(11) 0.4789(2) 0.0680(5) Uani 1 1 d .
F9 F 0.24947(8) 0.11065(9) 0.2673(3) 0.0634(4) Uani 1 1 d .
F10 F 0.18172(8) 0.01954(9) 0.0498(2) 0.0493(4) Uani 1 1 d .
C1 C 0.07124(13) 0.42904(14) -0.0994(3) 0.0373(5) Uani 1 1 d .
C2 C 0.10421(15) 0.46272(16) 0.0384(3) 0.0454(6) Uani 1 1 d .
C3 C 0.15079(16) 0.4193(2) 0.1434(3) 0.0520(7) Uani 1 1 d .
C4 C 0.16473(15) 0.34079(19) 0.1104(4) 0.0536(8) Uani 1 1 d .
C5 C 0.13303(15) 0.30571(15) -0.0267(4) 0.0496(7) Uani 1 1 d .
C6 C 0.08636(13) 0.34964(14) -0.1310(3) 0.0405(5) Uani 1 1 d .
C7 C 0.05022(13) 0.05804(12) 0.1263(3) 0.0316(4) Uani 1 1 d .
C8 C 0.00938(12) 0.10431(12) 0.2386(5) 0.0380(5) Uani 1 1 d .
C9 C 0.04446(15) 0.15136(14) 0.3552(3) 0.0425(5) Uani 1 1 d .
C10 C 0.12623(16) 0.15384(15) 0.3655(3) 0.0453(6) Uani 1 1 d .
C11 C 0.16915(12) 0.10938(12) 0.2588(5) 0.0426(5) Uani 1 1 d .
C12 C 0.13221(13) 0.06265(12) 0.1440(3) 0.0350(5) Uani 1 1 d .
B1 B 0.0000 0.0000 0.0000 0.0317(10) Uani 1 4 d S
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'
B B 0.0013 0.0007 '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'
Sb Sb -0.5866 1.5461 '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
C1 Sb1 C1 107.78(13) 6_454 8_554
C1 Sb1 C1 110.32(7) 6_454 .
C1 Sb1 C1 110.32(7) 8_554 .
C1 Sb1 C1 110.32(7) 6_454 3_565
C1 Sb1 C1 110.32(7) 8_554 3_565
C1 Sb1 C1 107.78(13) . 3_565
C2 C1 C6 118.4(2) . .
C2 C1 Sb1 118.58(18) . .
C6 C1 Sb1 123.03(18) . .
F1 C2 C3 119.5(3) . .
F1 C2 C1 118.9(2) . .
C3 C2 C1 121.6(3) . .
F2 C3 C4 120.9(3) . .
F2 C3 C2 119.9(3) . .
C4 C3 C2 119.2(3) . .
F3 C4 C3 119.9(3) . .
F3 C4 C5 119.5(3) . .
C3 C4 C5 120.6(2) . .
F4 C5 C6 119.9(3) . .
F4 C5 C4 120.2(3) . .
C6 C5 C4 119.9(3) . .
F5 C6 C5 119.3(2) . .
F5 C6 C1 120.2(2) . .
C5 C6 C1 120.4(2) . .
C8 C7 C12 113.0(2) . .
C8 C7 B1 119.55(17) . .
C12 C7 B1 127.24(17) . .
F6 C8 C9 115.8(2) . .
F6 C8 C7 119.3(2) . .
C9 C8 C7 124.9(2) . .
F7 C9 C8 120.7(2) . .
F7 C9 C10 120.0(2) . .
C8 C9 C10 119.3(2) . .
F8 C10 C11 121.4(2) . .
F8 C10 C9 120.2(2) . .
C11 C10 C9 118.3(2) . .
F9 C11 C10 119.3(3) . .
F9 C11 C12 119.7(3) . .
C10 C11 C12 121.0(2) . .
F10 C12 C11 114.9(2) . .
F10 C12 C7 121.6(2) . .
C11 C12 C7 123.5(2) . .
C7 B1 C7 113.03(8) 2 .
C7 B1 C7 113.03(8) 2 3
C7 B1 C7 102.58(15) . 3
C7 B1 C7 102.58(15) 2 4
C7 B1 C7 113.03(8) . 4
C7 B1 C7 113.03(8) 3 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 C1 2.095(2) 6_454
Sb1 C1 2.095(2) 8_554
Sb1 C1 2.095(2) .
Sb1 C1 2.095(2) 3_565
F1 C2 1.345(3) .
F2 C3 1.332(3) .
F3 C4 1.325(3) .
F4 C5 1.333(3) .
F5 C6 1.327(3) .
F6 C8 1.356(2) .
F7 C9 1.348(3) .
F8 C10 1.341(3) .
F9 C11 1.354(2) .
F10 C12 1.349(3) .
C1 C2 1.381(4) .
C1 C6 1.385(3) .
C2 C3 1.375(4) .
C3 C4 1.369(4) .
C4 C5 1.377(4) .
C5 C6 1.377(4) .
C7 C8 1.389(4) .
C7 C12 1.390(3) .
C7 B1 1.656(2) .
C8 C9 1.375(4) .
C9 C10 1.380(4) .
C10 C11 1.359(4) .
C11 C12 1.376(4) .
B1 C7 1.656(2) 2
B1 C7 1.656(2) 3
B1 C7 1.656(2) 4
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_4
C1 Sb1 C1 C2 -161.38(19) 6_454 .
C1 Sb1 C1 C2 79.64(15) 8_554 .
C1 Sb1 C1 C2 -40.87(17) 3_565 .
C1 Sb1 C1 C6 18.1(2) 6_454 .
C1 Sb1 C1 C6 -100.8(2) 8_554 .
C1 Sb1 C1 C6 138.6(2) 3_565 .
C6 C1 C2 F1 178.8(2) . .
Sb1 C1 C2 F1 -1.6(3) . .
C6 C1 C2 C3 -0.3(4) . .
Sb1 C1 C2 C3 179.3(2) . .
F1 C2 C3 F2 0.9(4) . .
C1 C2 C3 F2 180.0(2) . .
F1 C2 C3 C4 -179.1(2) . .
C1 C2 C3 C4 0.0(4) . .
F2 C3 C4 F3 -0.3(4) . .
C2 C3 C4 F3 179.7(2) . .
F2 C3 C4 C5 -179.6(2) . .
C2 C3 C4 C5 0.4(4) . .
F3 C4 C5 F4 -1.8(4) . .
C3 C4 C5 F4 177.4(2) . .
F3 C4 C5 C6 -179.8(2) . .
C3 C4 C5 C6 -0.5(4) . .
F4 C5 C6 F5 0.2(3) . .
C4 C5 C6 F5 178.2(2) . .
F4 C5 C6 C1 -177.8(2) . .
C4 C5 C6 C1 0.2(4) . .
C2 C1 C6 F5 -177.7(2) . .
Sb1 C1 C6 F5 2.7(3) . .
C2 C1 C6 C5 0.2(4) . .
Sb1 C1 C6 C5 -179.33(18) . .
C12 C7 C8 F6 179.8(2) . .
B1 C7 C8 F6 -4.8(3) . .
C12 C7 C8 C9 0.9(4) . .
B1 C7 C8 C9 176.3(2) . .
F6 C8 C9 F7 0.0(4) . .
C7 C8 C9 F7 178.9(2) . .
F6 C8 C9 C10 -179.4(2) . .
C7 C8 C9 C10 -0.5(4) . .
F7 C9 C10 F8 1.1(4) . .
C8 C9 C10 F8 -179.5(2) . .
F7 C9 C10 C11 -179.2(2) . .
C8 C9 C10 C11 0.1(4) . .
F8 C10 C11 F9 0.0(4) . .
C9 C10 C11 F9 -179.7(2) . .
F8 C10 C11 C12 179.3(2) . .
C9 C10 C11 C12 -0.4(4) . .
F9 C11 C12 F10 1.5(4) . .
C10 C11 C12 F10 -177.8(2) . .
F9 C11 C12 C7 -179.7(2) . .
C10 C11 C12 C7 1.0(4) . .
C8 C7 C12 F10 177.5(2) . .
B1 C7 C12 F10 2.6(3) . .
C8 C7 C12 C11 -1.2(3) . .
B1 C7 C12 C11 -176.1(2) . .
C8 C7 B1 C7 179.5(2) . 2
C12 C7 B1 C7 -5.8(2) . 2
C8 C7 B1 C7 -58.46(19) . 3
C12 C7 B1 C7 116.2(2) . 3
C8 C7 B1 C7 63.56(17) . 4
C12 C7 B1 C7 -121.8(3) . 4
