A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.
Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4129–4132; doi:10.1039/d1dt00366f

data_7706794
_publ_section_title
;
 A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu)
 thiophosphates with diamond-like structures exhibiting large second
 harmonic generation responses and moderate ion conductivities.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4129
_journal_page_last               4132
_journal_paper_doi               10.1039/d1dt00366f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Cu3 P S4'
_chemical_formula_weight         349.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-23 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   6.0828(14)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      4.27
_cell_volume                     280.45(11)
_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'
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_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         24.966
_diffrn_reflns_theta_min         3.216
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.143
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.179
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_exptl_transmission_factor_min   0.5103
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(19)
_refine_ls_extinction_coef       0.0335(16)
_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   0.954
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         527
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0144
_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          0.0347
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                520
_reflns_number_total             527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00366f2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7706792--7706794.cif.'
_cod_database_code               7706794
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5103
_shelx_estimated_absorpt_t_max   0.7455
_shelx_res_checksum              89625
_shelx_hkl_checksum              7577