K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor.
Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 16903–16914; doi:10.1021/jacs.9b08674

data_4127955
_publ_section_title
;
 K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i>
 </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material
 and Direct Gap 2D Semiconductor.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16903
_journal_page_last               16914
_journal_paper_doi               10.1021/jacs.9b08674
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Bi2.72 Cs1.03 Mn1.28 S6'
_chemical_formula_weight         968.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.95480(12)
_cell_length_b                   3.95480(12)
_cell_length_c                   24.0993(12)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.4750
_cell_measurement_theta_min      5.0780
_cell_volume                     326.43(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.00(10)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6693
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_min         5.076
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    41.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.924
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.545
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+4.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                201
_reflns_number_total             204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b08674_si_004.cif
_cod_data_source_block           CsMnBiS
_cod_original_cell_volume        326.42(3)
_cod_database_code               4127955
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.436
_shelx_res_checksum              25036
_shelx_hkl_checksum              39852