Redox-controlled chalcogen and pnictogen bonding: the case of a sulfonium/stibonium dication as a preanionophore for chloride anion transport
Park, Gyeongjin; Gabbaï, François P.; Chemical Science  (2020) –; doi:10.1039/D0SC04417B

data_1559061
_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 Br S Sb, C H2 Cl2'
_chemical_formula_sum            'C31 H26 Br Cl2 S Sb'
_chemical_formula_weight         703.14
_chemical_name_systematic        BrC30Cl2SSb
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                91.549(4)
_cell_angle_beta                 92.383(4)
_cell_angle_gamma                113.406(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1739(16)
_cell_length_b                   11.503(2)
_cell_length_c                   14.471(3)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.83
_cell_volume                     1398.6(5)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      109.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         2.445
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7740.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+4.6266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             6426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04417b2.cif
_cod_data_source_block           jane_05072019_0m_a
_cod_original_cell_volume        1398.6(4)
_cod_database_code               1559061
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.443
_shelx_estimated_absorpt_t_min   0.411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C18(H18), C17(H17), C16(H16), C15(H15), C24(H24), C23(H23), C22(H22),
  C21(H21), C20(H20), C26(H26), C30(H30), C29(H29), C28(H28), C27(H27)
2.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C12(C7,C8,C9,C10,C11), C14(C13,C18,C17,C16,C15), C19(C24,
 C23,C22,C21,C20), C26(C25,C30,C29,C28,C27)
;
_shelx_res_checksum              30458
_olex2_submission_original_sample_id J
_olex2_submission_special_instructions 'No special instructions were received'