Rational design via dual-site aliovalent substitution leads to an outstanding IR nonlinear optical material with well-balanced comprehensive properties
Yang, He-Di; Ran, Mao-Yin; Zhou, Sheng-Hua; Wu, Xin-Tao; Lin, Hua; Zhu, Qi-Long; Chemical Science 13 (2022) 10725–10733; doi:10.1039/D2SC03760B

data_1567668
_publ_section_title
;
 Rational design via dual-site aliovalent substitution leads to an
 outstanding IR nonlinear optical material with well-balanced
 comprehensive properties
;
_journal_issue                   36
_journal_name_full               'Chemical Science'
_journal_page_first              10725
_journal_page_last               10733
_journal_paper_doi               10.1039/D2SC03760B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'Ga2 S4 Sr'
_chemical_formula_weight         355.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   12.2216(5)
_cell_length_b                   20.5008(9)
_cell_length_c                   20.8426(10)
_cell_measurement_reflns_used    15352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.5160
_cell_measurement_theta_min      2.0060
_cell_volume                     5222.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.505
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    17.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28684
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.615
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.692
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+31.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2097
_reflns_number_total             2695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03760b2.cif
_cod_data_source_block           SrGa2S4
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1567668
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58400
_shelx_hkl_checksum              87469