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_4331672
_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            'Ba S5 Sn2'
_chemical_formula_weight         535.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.674(3)
_cell_length_b                   10.607(5)
_cell_length_c                   11.394(5)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      2.6226
_cell_volume                     806.6(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Saturn724+
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6172
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         1102
_exptl_absorpt_coefficient_mu    12.165
_exptl_absorpt_correction_T_max  0.161
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.407
_exptl_crystal_description       Prism
_exptl_crystal_F_000             944.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0238
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                815
_reflns_number_total             928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301804n_si_002_2.cif
_cod_data_source_block           compd2
_cod_database_code               4331672