Two-Dimensional Mineral [Pb2BiS3][AuTe2]: High-Mobility Charge Carriers in Single-Atom-Thick Layers.
Fang, Lei; Im, Jino; Stoumpos, Constantinos C.; Shi, Fengyuan; Dravid, Vinayak; Leroux, Maxime; Freeman, Arthur J.; Kwok, Wai-Kwong; Chung, Duck Young; Kanatzidis, Mercouri; Journal of the American Chemical Society 137 (2015) 2311–2317; doi:10.1021/ja5111688

data_4123416
_publ_section_title
;
 Two-Dimensional Mineral [Pb2BiS3][AuTe2]: High-Mobility Charge Carriers
 in Single-Atom-Thick Layers.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2311
_journal_page_last               2317
_journal_paper_doi               10.1021/ja5111688
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'Au Bi Pb2 S3 Te2'
_chemical_formula_weight         1171.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3722(16)
_cell_length_b                   4.0997(7)
_cell_length_c                   9.3435(14)
_cell_measurement_temperature    293(2)
_cell_volume                     473.92(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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  0.1349
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2971
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    75.968
_exptl_crystal_density_diffrn    8.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_refine_diff_density_max         6.574
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                374
_reflns_number_total             505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5111688_si_001.cif
_cod_data_source_block           pb2bis3aute2_pmmn
_cod_depositor_comments          'Adding full bibliography for 4123416.cif.'
_cod_database_code               4123416