Na4SnS4 and Na4SnSe4 exhibiting multifunctional physicochemical performances as potential infrared nonlinear optical crystals and sodium ion conductors
Gao, Lihua; Bian, Gang; Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui; New Journal of Chemistry 45 (2021) 12362–12366; doi:10.1039/D1NJ02565A

data_7060769
_publ_section_title
;
 Na4SnS4 and Na4SnSe4 exhibiting multifunctional physicochemical
 performances as potential infrared nonlinear optical crystals and sodium
 ion conductors
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12362
_journal_page_last               12366
_journal_paper_doi               10.1039/D1NJ02565A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'Na4 Se4 Sn'
_chemical_formula_weight         526.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-30 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1674(7)
_cell_length_b                   8.1674(7)
_cell_length_c                   7.2665(13)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.53
_cell_volume                     484.72(10)
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.528
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.607
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.3091
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(18)
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0202
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.640
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                533
_reflns_number_total             561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02565a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060769--7060770.cif.'
_cod_original_cell_volume        484.72(12)
_cod_database_code               7060769
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.3091
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_checksum              52483