La<sub>2</sub>ZnGa<sub>2</sub>S<sub>6</sub>O: a melilite-type transition metal oxysulfide achieving a well-balanced nonlinear optical behavior.
Xu, Jingjing; Xiao, Yan; Wu, Xiaowen; Zhang, Bingbing; Wu, Kui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4903–4908; doi:10.1039/d4dt03569k

data_7717984
_publ_section_title
;
 La<sub>2</sub>ZnGa<sub>2</sub>S<sub>6</sub>O: a melilite-type transition
 metal oxysulfide achieving a well-balanced nonlinear optical behavior.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4903
_journal_page_last               4908
_journal_paper_doi               10.1039/d4dt03569k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ga2 La2 O S6 Zn'
_chemical_formula_weight         690.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-12-27 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.369(3)
_cell_length_b                   9.369(3)
_cell_length_c                   6.067(3)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.07
_cell_volume                     532.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    16.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.309
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4602
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Flack x determined using 245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0164P)^2^+6.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                635
_reflns_number_total             664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03569k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7717984.cif.'
_cod_database_code               7717984
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.4602
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_checksum              10825