The New Phase [Tl4Sb6Se10][Sn5Sb2Se14]: A Naturally Formed Semiconducting Heterostructure with Two-Dimensional Conductance.
Fang, Lei; Iyer, Ratnasabapathy G.; Tan, Gangjian; West, Damien J.; Zhang, Shengbai; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 136 (2014) 11079–11084; doi:10.1021/ja505301y

data_4122318
_publ_section_title
;
 The New Phase [Tl4Sb6Se10][Sn5Sb2Se14]: A Naturally Formed Semiconducting
 Heterostructure with Two-Dimensional Conductance.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11079
_journal_page_last               11084
_journal_paper_doi               10.1021/ja505301y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'Sb8 Se24 Sn5 Tl4'
_chemical_formula_weight         4280.150
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.813(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   42.95(3)
_cell_length_b                   3.967(2)
_cell_length_c                   13.369(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2251(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5347
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    40.921
_exptl_crystal_density_diffrn    6.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3588
_refine_diff_density_max         3.608
_refine_diff_density_min         -2.871
_refine_diff_density_rms         0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                1613
_reflns_number_total             2768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505301y_si_002.cif
_cod_data_source_block           absx
_cod_depositor_comments          'Adding full bibliography for 4122318.cif.'
_cod_database_code               4122318