#------------------------------------------------------------------------------
#$Date: 2020-09-11 04:49:46 +0300 (Fri, 11 Sep 2020) $
#$Revision: 256334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559062.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_1559062
loop_
_publ_author_name
'Park, Gyeongjin'
'Gabbaï, François P.'
_publ_section_title
;
 Redox-controlled chalcogen and pnictogen bonding: the case of a
 sulfonium/stibonium dication as a preanionophore for chloride anion
 transport
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04417B
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 S Sb, B F4'
_chemical_formula_sum            'C30 H24 B F4 S Sb'
_chemical_formula_weight         625.11
_chemical_name_systematic        C30H24SBF4Sb
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-06 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9877(11)
_cell_length_b                   15.558(2)
_cell_length_c                   21.445(3)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.62
_cell_volume                     2665.0(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37617
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.618
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1791 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3088
_exptl_crystal_size_mid          0.1806
_exptl_crystal_size_min          0.1395
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+1.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5875
_reflns_number_total             6122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04417b2.cif
_cod_data_source_block           jj_bf4_0ma_a
_cod_original_cell_volume        2665.0(7)
_cod_database_code               1559062
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_original_sample_id JJ_BF4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.47451(3) 0.40506(2) 0.68044(2) 0.02621(9) Uani 1 1 d . . . . .
S S 0.76252(17) 0.53993(8) 0.62994(6) 0.0364(3) Uani 1 1 d . . . . .
C1 C 0.6258(6) 0.3827(3) 0.60219(19) 0.0261(9) Uani 1 1 d . . . . .
C2 C 0.7383(6) 0.4466(3) 0.5839(2) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.8371(7) 0.4327(3) 0.5313(2) 0.0379(11) Uani 1 1 d . . . . .
H3 H 0.914587 0.475344 0.518154 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8223(8) 0.3573(4) 0.4984(2) 0.0447(13) Uani 1 1 d . . . . .
H4 H 0.887251 0.348959 0.461746 0.054 Uiso 1 1 calc R . . . .
C5 C 0.7143(8) 0.2937(3) 0.5179(2) 0.0436(12) Uani 1 1 d . . . . .
H5 H 0.707744 0.241251 0.495358 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6152(6) 0.3059(3) 0.5700(2) 0.0329(10) Uani 1 1 d . . . . .
H6 H 0.540872 0.262051 0.583604 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3078(5) 0.3007(3) 0.6819(2) 0.0275(8) Uani 1 1 d . . . . .
C8 C 0.3478(7) 0.2259(3) 0.7142(2) 0.0394(11) Uani 1 1 d . . . . .
H8 H 0.446064 0.223448 0.739096 0.047 Uiso 1 1 calc R . . . .
C9 C 0.2435(8) 0.1549(3) 0.7098(3) 0.0454(13) Uani 1 1 d . . . . .
H9 H 0.269973 0.103775 0.731906 0.054 Uiso 1 1 calc R . . . .
C10 C 0.1013(7) 0.1585(3) 0.6735(2) 0.0400(11) Uani 1 1 d . . . . .
H10 H 0.031054 0.109477 0.670094 0.048 Uiso 1 1 calc R . . . .
C11 C 0.0604(7) 0.2328(3) 0.6421(2) 0.0411(11) Uani 1 1 d . . . . .
H11 H -0.039099 0.235320 0.617848 0.049 Uiso 1 1 calc R . . . .
C12 C 0.1645(6) 0.3040(3) 0.6458(2) 0.0360(10) Uani 1 1 d . . . . .
H12 H 0.137503 0.354966 0.623536 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3348(6) 0.5183(3) 0.6710(2) 0.0323(10) Uani 1 1 d . . . . .
C14 C 0.2732(7) 0.5382(4) 0.6124(3) 0.0420(12) Uani 1 1 d . . . . .
H14 H 0.287283 0.499660 0.578471 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1902(8) 0.6159(4) 0.6044(3) 0.0549(15) Uani 1 1 d . . . . .
H15 H 0.146957 0.630736 0.564555 0.066 Uiso 1 1 calc R . . . .
C16 C 0.1704(8) 0.6712(4) 0.6535(4) 0.0623(19) Uani 1 1 d . . . . .
H16 H 0.115397 0.724626 0.647163 0.075 Uiso 1 1 calc R . . . .
C17 C 0.2295(8) 0.6501(4) 0.7123(4) 0.0559(16) Uani 1 1 d . . . . .
H17 H 0.212480 0.688257 0.746336 0.067 Uiso 1 1 calc R . . . .
C18 C 0.3137(8) 0.5732(3) 0.7214(3) 0.0441(13) Uani 1 1 d . . . . .
H18 H 0.356117 0.558314 0.761313 0.053 Uiso 1 1 calc R . . . .
C19 C 0.6306(6) 0.4059(3) 0.75868(19) 0.0327(9) Uani 1 1 d . . . . .
C20 C 0.5655(8) 0.4275(3) 0.8173(2) 0.0463(12) Uani 1 1 d . . . . .
H20 H 0.448365 0.434661 0.822955 0.056 Uiso 1 1 calc R . . . .
C21 C 0.6747(10) 0.4381(4) 0.8667(3) 0.0569(17) Uani 1 1 d . . . . .
H21 H 0.632800 0.452343 0.906833 0.068 Uiso 1 1 calc R . . . .
C22 C 0.8458(10) 0.4278(4) 0.8576(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.920415 0.436956 0.891481 0.074 Uiso 1 1 calc R . . . .
C23 C 0.9090(7) 0.4046(4) 0.8002(3) 0.0518(13) Uani 1 1 d . . . . .
H23 H 1.025879 0.395966 0.794913 0.062 Uiso 1 1 calc R . . . .
C24 C 0.8003(7) 0.3938(4) 0.7499(2) 0.0396(11) Uani 1 1 d . . . . .
H24 H 0.842477 0.378368 0.710009 0.047 Uiso 1 1 calc R . . . .
C25 C 0.6693(7) 0.6219(3) 0.5839(2) 0.0389(11) Uani 1 1 d . . . . .
C26 C 0.5778(7) 0.6070(3) 0.5300(2) 0.0409(11) Uani 1 1 d . . . . .
H26 H 0.571522 0.550620 0.513127 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4953(9) 0.6744(4) 0.5006(3) 0.0526(15) Uani 1 1 d . . . . .
H27 H 0.430701 0.663599 0.464217 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5066(10) 0.7561(4) 0.5237(3) 0.0630(19) Uani 1 1 d . . . . .
H28 H 0.447511 0.801829 0.504282 0.076 Uiso 1 1 calc R . . . .
C29 C 0.6058(10) 0.7714(4) 0.5760(3) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.618538 0.828611 0.590771 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6860(9) 0.7050(3) 0.6069(3) 0.0528(15) Uani 1 1 d . . . . .
H30 H 0.751271 0.715961 0.643077 0.063 Uiso 1 1 calc R . . . .
F1 F 1.3462(7) 0.6035(3) 0.8991(2) 0.0902(15) Uani 1 1 d . . . . .
F2 F 1.1128(8) 0.5642(3) 0.9528(2) 0.0927(16) Uani 1 1 d . . . . .
F3 F 1.2081(5) 0.4867(3) 0.8726(2) 0.0741(12) Uani 1 1 d . . . . .
F4 F 1.3529(6) 0.4838(3) 0.9598(2) 0.0722(11) Uani 1 1 d . . . . .
B B 1.2559(9) 0.5384(4) 0.9236(3) 0.0486(15) 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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C1 Sb C7 104.44(17) . . ?
C13 Sb C1 111.68(17) . . ?
C13 Sb C7 108.30(17) . . ?
C19 Sb C1 107.45(17) . . ?
C19 Sb C7 111.77(18) . . ?
C19 Sb C13 112.9(2) . . ?
C2 S C25 103.5(2) . . ?
C2 C1 Sb 118.5(3) . . ?
C6 C1 Sb 120.5(3) . . ?
C6 C1 C2 121.0(4) . . ?
C1 C2 S 120.0(3) . . ?
C3 C2 S 121.2(4) . . ?
C3 C2 C1 118.8(4) . . ?
C4 C3 C2 120.0(5) . . ?
C3 C4 C5 120.7(5) . . ?
C4 C5 C6 120.4(5) . . ?
C1 C6 C5 119.1(5) . . ?
C8 C7 Sb 120.6(3) . . ?
C12 C7 Sb 119.1(3) . . ?
C12 C7 C8 120.0(4) . . ?
C9 C8 C7 119.6(5) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 120.4(5) . . ?
C10 C11 C12 120.0(5) . . ?
C7 C12 C11 119.9(4) . . ?
C14 C13 Sb 117.7(4) . . ?
C14 C13 C18 121.7(5) . . ?
C18 C13 Sb 120.5(4) . . ?
C13 C14 C15 118.5(6) . . ?
C16 C15 C14 120.5(6) . . ?
C15 C16 C17 120.8(6) . . ?
C18 C17 C16 119.8(6) . . ?
C13 C18 C17 118.8(6) . . ?
C20 C19 Sb 120.0(4) . . ?
C24 C19 Sb 118.3(3) . . ?
C24 C19 C20 121.3(5) . . ?
C21 C20 C19 118.8(6) . . ?
C20 C21 C22 120.0(6) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 119.6(6) . . ?
C19 C24 C23 119.3(5) . . ?
C26 C25 S 124.4(4) . . ?
C26 C25 C30 120.1(5) . . ?
C30 C25 S 115.5(5) . . ?
C25 C26 C27 120.2(5) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C29 119.2(6) . . ?
C30 C29 C28 121.3(6) . . ?
C29 C30 C25 118.7(7) . . ?
F1 B F2 113.9(6) . . ?
F1 B F3 105.7(6) . . ?
F1 B F4 112.3(6) . . ?
F2 B F3 107.3(5) . . ?
F2 B F4 113.1(6) . . ?
F4 B F3 103.7(5) . . ?
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
Sb C1 2.097(4) . ?
Sb C7 2.100(4) . ?
Sb C13 2.095(5) . ?
Sb C19 2.090(4) . ?
S C2 1.766(5) . ?
S C25 1.775(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.382(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.374(8) . ?
C4 C5 1.378(8) . ?
C5 C6 1.384(7) . ?
C7 C8 1.391(6) . ?
C7 C12 1.383(6) . ?
C8 C9 1.386(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.377(7) . ?
C11 C12 1.388(7) . ?
C13 C14 1.386(7) . ?
C13 C18 1.386(7) . ?
C14 C15 1.388(8) . ?
C15 C16 1.369(10) . ?
C16 C17 1.387(11) . ?
C17 C18 1.386(9) . ?
C19 C20 1.400(7) . ?
C19 C24 1.382(7) . ?
C20 C21 1.383(8) . ?
C21 C22 1.390(11) . ?
C22 C23 1.379(10) . ?
C23 C24 1.395(7) . ?
C25 C26 1.388(8) . ?
C25 C30 1.390(7) . ?
C26 C27 1.389(7) . ?
C27 C28 1.367(9) . ?
C28 C29 1.395(11) . ?
C29 C30 1.385(10) . ?
F1 B 1.351(8) . ?
F2 B 1.364(9) . ?
F3 B 1.411(8) . ?
F4 B 1.386(8) . ?
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
Sb C1 C2 S 4.9(5) . . . . ?
Sb C1 C2 C3 -178.9(3) . . . . ?
Sb C1 C6 C5 178.7(4) . . . . ?
Sb C7 C8 C9 -174.0(4) . . . . ?
Sb C7 C12 C11 174.5(4) . . . . ?
Sb C13 C14 C15 -175.6(4) . . . . ?
Sb C13 C18 C17 175.9(4) . . . . ?
Sb C19 C20 C21 -172.0(4) . . . . ?
Sb C19 C24 C23 172.2(4) . . . . ?
S C2 C3 C4 176.3(4) . . . . ?
S C25 C26 C27 173.5(4) . . . . ?
S C25 C30 C29 -175.2(5) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 S C25 C26 9.2(5) . . . . ?
C2 S C25 C30 -173.9(4) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C6 C1 C2 S -174.3(4) . . . . ?
C6 C1 C2 C3 1.9(7) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C7 -1.1(8) . . . . ?
C12 C7 C8 C9 0.1(8) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C13 C18 C17 -0.5(8) . . . . ?
C14 C15 C16 C17 -1.3(10) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C13 -0.8(9) . . . . ?
C18 C13 C14 C15 0.9(8) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C20 C19 C24 C23 -1.0(8) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C19 -0.6(9) . . . . ?
C24 C19 C20 C21 1.1(8) . . . . ?
C25 S C2 C1 -109.4(4) . . . . ?
C25 S C2 C3 74.5(4) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C26 C25 C30 C29 1.9(8) . . . . ?
C26 C27 C28 C29 1.9(9) . . . . ?
C27 C28 C29 C30 -3.4(10) . . . . ?
C28 C29 C30 C25 1.4(9) . . . . ?
C30 C25 C26 C27 -3.4(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)
