Synthesis in Ionic Liquids: [Bi2Te2Br](AlCl4), a Direct Gap Semiconductor with a Cationic Framework
Kanishka Biswas; Qichun Zhang; In Chung; Jung-Hwan Song; John Androulakis; Arthur J. Freeman; Mercouri G. Kanatzidis; Journal of the American Chemical Society 132 (2010) 14760–14762; doi:10.1021/ja107483g

data_4103367
_publ_section_title
;
 Synthesis in Ionic Liquids: [Bi2Te2Br](AlCl4), a Direct Gap Semiconductor
 with a Cationic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14760
_journal_page_last               14762
_journal_paper_doi               10.1021/ja107483g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Al Bi2 Br Cl4 Te2'
_chemical_formula_weight         921.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.280(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2247(13)
_cell_length_b                   8.4778(3)
_cell_length_c                   13.2264(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.9
_cell_measurement_theta_min      3.9
_cell_volume                     2348.8(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9479
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    39.122
_exptl_absorpt_correction_T_max  0.3810
_exptl_absorpt_correction_T_min  0.0120
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.922
_refine_diff_density_min         -3.091
_refine_diff_density_rms         0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+8.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1822
_reflns_number_total             2688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107483g_si_003.cif
_cod_data_source_block           KB1075_71
_cod_database_code               4103367