Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric Ba6Sn7S20
Zhong-Zhen Luo; Chen-Sheng Lin; Wen-Dan Cheng; Hao Zhang; Wei-Long Zhang; Zhang-Zhen He; Inorganic Chemistry 52 (2013) 273–279; doi:10.1021/ic301804n

data_4331673
_publ_section_title
;
 Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S
 System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric
 Ba6Sn7S20
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               279
_journal_paper_doi               10.1021/ic301804n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba6 S20 Sn7'
_chemical_formula_weight         2296.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.101(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.519(9)
_cell_length_b                   6.355(2)
_cell_length_c                   23.109(8)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.4201
_cell_volume                     3601(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         4453
_exptl_absorpt_coefficient_mu    12.364
_exptl_absorpt_correction_T_max  0.177
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.236
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4024.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.000532(9)
_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   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0357
_reflns_number_gt                3521
_reflns_number_total             4123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301804n_si_002_3.cif
_cod_data_source_block           compd3
_cod_database_code               4331673