Four new quaternary chalcogenides A2Ba7Sn4Q16 (A = Li, Na; Q = S, Se): syntheses, crystal structures determination, nonlinear optical performances investigation
Abudurusuli, Ailijiang; Wu, Kui; Pan, Shilie; New Journal of Chemistry 42 (2018) 3350–; doi:10.1039/C7NJ04288D

data_7056917
_publ_section_title
;
 Four new quaternary chalcogenides A2Ba7Sn4Q16 (A = Li, Na; Q = S, Se):
 syntheses, crystal structures determination, nonlinear optical
 performances investigation
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3350
_journal_paper_doi               10.1039/C7NJ04288D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'Ba1.75 Na0.5 S4 Sn'
_chemical_formula_weight         498.77
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.807(4)
_cell_length_b                   14.807(4)
_cell_length_c                   14.807(4)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.37
_cell_volume                     3246.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.082
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(15)
_refine_ls_extinction_coef       0.00097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0294P)^2^+225.2117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                465
_reflns_number_total             483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04288d2.cif
_cod_data_source_block           22222
_cod_depositor_comments
'Adding full bibliography for 7056917--7056920.cif.'
_cod_original_cell_volume        3246(3)
_cod_original_formula_sum        'Ba1.75 Na0.50 S4 Sn'
_cod_database_code               7056917
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18745