Second harmonic generation response of the cubic chalcogenides Ba(6−x)Srx[Ag(4−y)Sn(y/4)](SnS4)4
Haynes, Alyssa S.; Liu, Te-Kun; Frazer, Laszlo; Lin, Jyun-Fan; Wang, Shuo-Yu; Ketterson, John B.; Kanatzidis, Mercouri G.; Hsu, Kuei-Fang; Journal of Solid State Chemistry 248 (2017) 119–125; doi:10.1016/j.jssc.2017.01.025

data_1560583
_publ_section_title
;
 Second harmonic generation response of the cubic chalcogenides
 Ba(6&#x2212;x)Srx[Ag(4&#x2212;y)Sn(y/4)](SnS4)4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              119
_journal_page_last               125
_journal_paper_doi               10.1016/j.jssc.2017.01.025
_journal_volume                  248
_journal_year                    2017
_chemical_formula_moiety         'Ba6 Ag2.6 Sn4.4 S16'
_chemical_formula_sum            'Ag0.22 Ba0.5 S1.33 Sn0.36'
_chemical_formula_weight         178.25
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            48
_cell_length_a                   14.7432(2)
_cell_length_b                   14.7432(2)
_cell_length_c                   14.7432(2)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.38
_cell_volume                     3204.61(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11660
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    13.179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.00131(6)
_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   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0219P)^2^+55.5105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                665
_reflns_number_total             673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-248-119.cif
_cod_data_source_block           compound_1a
_cod_original_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'Ag0.22 Ba0.50 S1.33 Sn0.36'
_cod_database_code               1560583