Substituent-dependent reactivity of triarylantimony(iii) toward I2: isolation of [Ar3SbI]+ salt
Sharutin, Vladimir V.; Sharutina, Olga K.; Novikov, Alexander S.; Adonin, Sergey A.; New Journal of Chemistry 44 (2020) 14339–14342; doi:10.1039/D0NJ02774J

data_7059842
_publ_section_title
;
 Substituent-dependent reactivity of triarylantimony(iii) toward I2:
 isolation of [Ar3SbI]+ salt
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14339
_journal_page_last               14342
_journal_paper_doi               10.1039/D0NJ02774J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C21 H21 Br0.6 I1.4 Sb'
_chemical_formula_weight         620.73
_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0818(15)
_cell_length_b                   13.0818(15)
_cell_length_c                   13.0818(15)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      3.11
_cell_volume                     2238.7(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.654
_diffrn_reflns_theta_min         3.482
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.234
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0285
_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
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+1.9858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.522
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                685
_reflns_number_total             720
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0nj02774j2.cif
_cod_data_source_block           1827
_cod_depositor_comments
;Adding full bibliography for 7059839--7059842.cif.

 Adding full bibliography for 7059839--7059842.cif.
;
_cod_original_cell_volume        2238.7(8)
_cod_original_formula_sum        'C21 H21 Br0.60 I1.40 Sb'
_cod_database_code               7059842
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.702
_shelx_res_checksum              19613