Semiconducting [(Bi4Te4Br2)(Al2Cl6-xBrx)]Cl2 and [Bi2Se2Br](AlCl4): Cationic Chalcogenide Frameworks from Lewis Acidic Ionic Liquids
Kanishka Biswas; In Chung; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 5657–5659; doi:10.1021/ic400782c

data_4334984
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 Sheridan Rd.
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_section_title
;
 Semiconducting [(Bi4Te4Br2)(Al2Cl6-xBrx)]Cl2 and [Bi2Se2Br](AlCl4):
 Cationic Chalcogenide Frameworks from Lewis Acidic Ionic Liquids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5657
_journal_page_last               5659
_journal_paper_doi               10.1021/ic400782c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Al Bi2 Br Cl4 Se2'
_chemical_formula_weight         824.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.096(9)
_cell_angle_beta                 73.458(10)
_cell_angle_gamma                72.469(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8705(9)
_cell_length_b                   8.2425(10)
_cell_length_c                   11.4800(15)
_cell_measurement_temperature    293(2)
_cell_volume                     567.54(13)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5472
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    41.851
_exptl_absorpt_correction_T_max  0.1416
_exptl_absorpt_correction_T_min  0.0341
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.825
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.964
_refine_diff_density_min         -5.158
_refine_diff_density_rms         0.624
_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   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                2063
_reflns_number_total             2791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400782c_si_002_1.cif
_cod_data_source_block           Bi2Se2BrAlCl4
_cod_database_code               4334984