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_4103366
_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 Br Cl4 Sb2 Te2'
_chemical_formula_weight         747.39
_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                 98.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.216(4)
_cell_length_b                   8.2816(17)
_cell_length_c                   13.126(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.78
_cell_measurement_theta_min      1.91
_cell_volume                     2279.7(8)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from \W scan'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8378
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    14.213
_exptl_absorpt_correction_T_max  0.5122
_exptl_absorpt_correction_T_min  0.1674
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED 32'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00101(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1648
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107483g_si_002.cif
_cod_data_source_block           qc2-77a
_cod_database_code               4103366