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_4519281
_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         'Cd4 Ga3 Rb S9'
_chemical_formula_sum            'Cd4 Ga3 Rb S9'
_chemical_formula_weight         1032.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1940(11)
_cell_length_b                   18.5228(11)
_cell_length_c                   9.8042(8)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.2950
_cell_measurement_theta_min      2.1740
_cell_volume                     3304.1(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.815
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8147
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    13.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.152
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.969(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0412P)^2^+38.1789P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                3390
_reflns_number_total             3499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c23843_si_003.cif
_cod_data_source_block           a
_cod_database_code               4519281
_shelxl_version_number           2013-2
_shelx_res_checksum              245
_shelx_hkl_checksum              96179