Dihalo bismuth cations: unusual coordination properties and inverse solvent effects in Lewis acidity.
Ramler, Jacqueline; Stoy, Andreas; Preitschopf, Tobias; Kettner, Janosch; Fischer, Ingo; Roling, Bernhard; Fantuzzi, Felipe; Lichtenberg, Crispin; Chemical communications (Cambridge, England) 58 (2022) 9826–9829; doi:10.1039/d2cc04017d

data_7130642
_publ_section_title
;
 Dihalo bismuth cations: unusual coordination properties and inverse
 solvent effects in Lewis acidity.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9826
_journal_page_last               9829
_journal_paper_doi               10.1039/d2cc04017d
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C57 H37 B Bi Cl2 F24 N5'
_chemical_formula_sum            'C57 H37 B Bi Cl2 F24 N5'
_chemical_formula_weight         1538.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-15 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.730(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1154(11)
_cell_length_b                   34.301(3)
_cell_length_c                   14.2847(14)
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.23
_cell_volume                     5929.6(9)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.1525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    3.182
_exptl_absorpt_correction_T_max  0.3361
_exptl_absorpt_correction_T_min  0.2641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0594
_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/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6886
_reflns_number_total             11673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04017d2.cif
_cod_data_source_block           1-Cl
_cod_original_cell_volume        5929.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130642
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              49936
_shelx_hkl_checksum              71459