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_7130644
_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_sum            'C10 H10 Bi Br3 N2'
_chemical_formula_weight         606.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-15 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.262(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5209(13)
_cell_length_b                   16.657(2)
_cell_length_c                   13.686(2)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.45
_cell_volume                     1711.7(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.003
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'sealed tube micro focus'
_exptl_absorpt_coefficient_mu    17.283
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.2463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0135
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+6.0260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             1743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04017d2.cif
_cod_data_source_block           2-Br
_cod_original_cell_volume        1711.7(5)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7130644
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43409
_shelx_hkl_checksum              8575
_shelx_fab_checksum              36815