Modulation of transport properties via S/Br substitution: solvothermal synthesis, crystal structure, and transport properties of Bi13S17Br3
Amarasinghe, Dinesh K.; Yox, Philip; Viswanathan, Gayatri; Adeyemi, Adedoyin N.; Kovnir, Kirill; Dalton Transactions  (2022) –; doi:10.1039/D2DT02295H

data_7711569
_publ_section_title
;
 Modulation of transport properties via S/Br substitution: solvothermal
 synthesis, crystal structure, and transport properties of Bi13S17Br3
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02295H
_journal_year                    2022
_chemical_formula_sum            'Bi12.89 Br2.85 S17.15'
_chemical_formula_weight         3471.32
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   15.473(3)
_cell_length_b                   15.473(3)
_cell_length_c                   4.0041(9)
_cell_measurement_reflns_used    12606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.63
_cell_volume                     830.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 Venture with a Photon100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2910
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            12606
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.939
_diffrn_reflns_theta_max         24.939
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'fine focus selaed tube'
_exptl_absorpt_coefficient_mu    72.537
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    6.943
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1444
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_min   0.43
_refine_diff_density_max         2.086
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.582
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                662
_reflns_number_total             962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02295h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        830.2(4)
_cod_database_code               7711569
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54603
_shelx_hkl_checksum              11573