Optimizing the Nonlinear Optical Performance of an A-N-M-Q (A: Alkali Metal; N: <i>d</i><sup>10</sup> Metal; M: Main Group Metal; Q: Chalcogen) System.
Yang, Long-Qi; Jiang, Xiao-Ming; Pei, Shao-Min; Chen, Wen-Fa; Liu, Bin-Wen; Guo, Guo-Cong; ACS applied materials & interfaces 14 (2022) 4352–4359; doi:10.1021/acsami.1c23843

data_4519282
_publ_section_title
;
 Optimizing the Nonlinear Optical Performance of an A-N-M-Q (A: Alkali
 Metal; N: <i>d</i><sup>10</sup> Metal; M: Main Group Metal; Q: Chalcogen)
 System.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4352
_journal_page_last               4359
_journal_paper_doi               10.1021/acsami.1c23843
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'Cd3 Ga5 K S11'
_chemical_formula_sum            'Cd3 Ga5 K S11'
_chemical_formula_weight         1077.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0701(3)
_cell_length_b                   11.6218(3)
_cell_length_c                   12.2714(3)
_cell_measurement_reflns_used    13403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4810
_cell_measurement_theta_min      4.2290
_cell_volume                     1864.00(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38505
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.399
_diffrn_reflns_theta_min         3.944
_exptl_absorpt_coefficient_mu    11.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    3.840
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Flack x determined using 2438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(5)
_refine_ls_extinction_coef       0.00001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0149P)^2^+0.4259P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                5445
_reflns_number_total             5699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c23843_si_002.cif
_cod_data_source_block           h
_cod_database_code               4519282
_shelx_estimated_absorpt_t_min   0.382
_shelx_estimated_absorpt_t_max   0.125
_shelxl_version_number           2013-2
_shelx_res_checksum              38325
_shelx_hkl_checksum              32936