Coordinated regulation on critical physiochemical performances activated from mixed tetrahedral anionic ligands in new series of Sr<sub>6</sub>A<sub>4</sub>M<sub>4</sub>S<sub>16</sub> (A = Ag, Cu; M = Ge, Sn) nonlinear optical materials.
Yang, Ya; Song, Miao; Zhang, Jie; Gao, Lihua; Wu, Xiaowen; Wu, Kui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3388–3392; doi:10.1039/d0dt00432d

data_7703555
_publ_section_title
;
 Coordinated regulation on critical physiochemical performances activated
 from mixed tetrahedral anionic ligands in new series of
 Sr<sub>6</sub>A<sub>4</sub>M<sub>4</sub>S<sub>16</sub> (A = Ag, Cu; M =
 Ge, Sn) nonlinear optical materials.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3388
_journal_page_last               3392
_journal_paper_doi               10.1039/d0dt00432d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Cu4 S16 Sn4 Sr6'
_chemical_formula_weight         1767.60
_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'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.982(3)
_cell_length_b                   13.982(3)
_cell_length_c                   13.982(3)
_cell_measurement_reflns_used    724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      4.12
_cell_volume                     2733.4(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      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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         3.569
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.295
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   0.3342
_exptl_transmission_factor_min   0.1973
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.520
_refine_ls_abs_structure_details
;
 Flack x determined using 151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_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   1.181
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         408
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1180P)^2^+302.2942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                371
_reflns_number_total             408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00432d2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7703552--7703555.cif.'
_cod_original_cell_volume        2733.7(15)
_cod_database_code               7703555
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.1973
_shelx_estimated_absorpt_t_max   0.3342
_shelx_res_checksum              48309