Rb<sub>2</sub>CdSi<sub>4</sub>S<sub>10</sub>: novel [Si<sub>4</sub>S<sub>10</sub>] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap.
Zhou, Jiazheng; Fan, Zhongxu; Zhang, Kewang; Yang, Zhihua; Pan, Shilie; Li, Junjie; Materials horizons 10 (2023) 619–624; doi:10.1039/d2mh01200f

data_1568128
_publ_section_title
;
 Rb<sub>2</sub>CdSi<sub>4</sub>S<sub>10</sub>: novel
 [Si<sub>4</sub>S<sub>10</sub>] T2-supertetrahedra-contained infrared
 nonlinear optical material with large band gap.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              619
_journal_page_last               624
_journal_paper_doi               10.1039/d2mh01200f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'Cd Rb2 S10 Si4'
_chemical_formula_sum            'Cd Rb2 S10 Si4'
_chemical_formula_weight         716.30
_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_date             2021-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6378(6)
_cell_length_b                   9.1309(3)
_cell_length_c                   10.6136(3)
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    303.0
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_cell_volume                     1806.22(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10977
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.185
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 1369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_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          0.0564
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                3437
_reflns_number_total             3825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01200f2.cif
_cod_data_source_block           111111111
_cod_depositor_comments          'Adding full bibliography for 1568128.cif.'
_cod_database_code               1568128
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.551
_shelx_estimated_absorpt_t_min   0.352
_olex2_refinement_description
;
;
_shelx_res_checksum              23464
_shelx_hkl_checksum              84138
_olex2_submission_special_instructions 'No special instructions were received'