Crystalline and Glassy Phases in the Cs/Bi/As/S System
Tarun K. Bera; Ratnasabapathy G. Iyer; Christos D. Malliakas; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 11370–11376; doi:10.1021/ic4016542

data_4336251
_publ_section_title
;
 Crystalline and Glassy Phases in the Cs/Bi/As/S System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11370
_journal_page_last               11376
_journal_paper_doi               10.1021/ic4016542
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'As4 Bi2 Cs6 S16'
_chemical_formula_weight         2028.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'no H atoms'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.890(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9011(8)
_cell_length_b                   7.09290(10)
_cell_length_c                   19.2003(5)
_cell_measurement_reflns_used    49634
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.12
_cell_volume                     3422.73(15)
_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
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49634
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    21.371
_exptl_absorpt_correction_T_max  0.6902
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.936
_exptl_crystal_density_meas      3.936
_exptl_crystal_description       needle
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.712
_refine_diff_density_min         -4.780
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.000173(5)
_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   1.058
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9210
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+94.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                8609
_reflns_number_total             9210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4016542_si_002_1.cif
_cod_data_source_block           Cs3BiAs2S8
_cod_original_cell_volume        3422.73(14)
_cod_database_code               4336251