Hybrid chlorobismuthate(III) “trapping” Br2 unit: Crystal structure and theoretical investigation of non-covalent Cl⋯Br interactions in (1-MePy)3{[Bi2Cl9](Br2)}
Usoltsev, Andrey N.; Korobeynikov, Nikita A.; Novikov, Alexander S.; Plyusnin, Pavel E.; Fedin, Vladimir P.; Sokolov, Maxim N.; Adonin, Sergey A.; Inorganica Chimica Acta 513 (2020) 119932–; doi:10.1016/j.ica.2020.119932

data_1564005
_publ_section_title
;
 Hybrid chlorobismuthate(III) &#x201C;trapping&#x201D; Br2 unit: Crystal
 structure and theoretical investigation of non-covalent Cl&#x22EF;Br
 interactions in (1-MePy)3{[Bi2Cl9](Br2)}
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119932
_journal_paper_doi               10.1016/j.ica.2020.119932
_journal_volume                  513
_journal_year                    2020
_chemical_formula_sum            'C18 H24 Bi2 Br2 Cl9 N3'
_chemical_formula_weight         1179.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4154(7)
_cell_length_b                   10.4109(4)
_cell_length_c                   21.8501(11)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.6160
_cell_measurement_theta_min      3.4210
_cell_volume                     3279.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.6168
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.915
_diffrn_reflns_theta_min         2.413
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.758
_refine_diff_density_min         -2.950
_refine_diff_density_rms         0.259
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                5197
_reflns_number_total             5838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-513-119932.cif
_cod_data_source_block           NK401_b
_cod_database_code               1564005
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.129
_shelx_res_checksum              24560
_shelx_hkl_checksum              71393