CsMgGa5S9: a diamond-like network made of mixed tetrahedral units for excellent nonlinear optical properties
Huang, Yi-Bing; Liu, Bin-Wen; Guo, Guo-Cong; Chemical Communications 61 (2025) 7608–7611; doi:10.1039/D5CC00203F

data_7134410
_publ_section_title
;
 CsMgGa5S9: a diamond-like network made of mixed tetrahedral units for
 excellent nonlinear optical properties
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_page_first              7608
_journal_page_last               7611
_journal_paper_doi               10.1039/D5CC00203F
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cs Ga5 Mg S9'
_chemical_formula_sum            'Cs Ga5 Mg S9'
_chemical_formula_weight         794.36
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-07 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.806(2)
_cell_angle_beta                 115.504(3)
_cell_angle_gamma                93.640(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9771(3)
_cell_length_b                   9.6445(3)
_cell_length_c                   9.7174(2)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9200
_cell_measurement_theta_min      2.1090
_cell_volume                     750.06(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4463
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    12.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.517
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.311
_refine_ls_abs_structure_details
;
 Flack x determined using 1565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.082(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.686
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                4211
_reflns_number_total             4463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00203f2.cif
_cod_data_source_block           csmgga5s9
_cod_depositor_comments          'Adding full bibliography for 7134410.cif.'
_cod_database_code               7134410
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.302
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.963(3)
 0.037(3)
2. Shared sites
{Mg2, Ga1}
{Mg3, Ga5}
3. Uiso/Uaniso restraints and constraints
Uanis(Mg1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Mg2) \\sim Ueq, Uanis(Ga1) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(S16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mg2) = Uanis(Ga1)
Uanis(Mg3) = Uanis(Ga5)
4. Others
 Fixed Sof: Mg2(0.7) Mg3(0.3) Ga1(0.3) Ga5(0.7)
;
_shelx_res_checksum              69749
_shelx_hkl_checksum              2328
_olex2_submission_special_instructions 'No special instructions were received'