Wide band gap selenide infrared nonlinear optical materials A<sup>II</sup>Mg<sub>6</sub>Ga<sub>6</sub>Se<sub>16</sub> with strong SHG responses and high laser-induced damage thresholds.
Wang, Linan; Chu, Dongdong; Yang, Zhihua; Li, Junjie; Pan, Shilie; Chemical science 15 (2024) 6577–6582; doi:10.1039/d4sc00334a

data_1571333
_publ_section_title
;
 Wide band gap selenide infrared nonlinear optical materials
 A<sup>II</sup>Mg<sub>6</sub>Ga<sub>6</sub>Se<sub>16</sub> with strong SHG
 responses and high laser-induced damage thresholds.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6577
_journal_page_last               6582
_journal_paper_doi               10.1039/d4sc00334a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Ca Ga6 Mg6 Se16'
_chemical_formula_sum            'Ca Ga6 Mg6 Se16'
_chemical_formula_weight         1867.62
_space_group_crystal_system      hexagonal
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.5327(3)
_cell_length_b                   17.5327(3)
_cell_length_c                   7.7603(2)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      36.313
_cell_measurement_theta_min      3.506
_cell_volume                     2065.89(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            70062
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.332
_diffrn_reflns_theta_min         2.323
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.248
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.3168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.4240.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             2466
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.362
_refine_ls_abs_structure_details
;
 Flack x determined using 2200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(9)
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5137
_reflns_number_total             7002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00334a2.cif
_cod_data_source_block           mo_sample0001_0m
_cod_depositor_comments
'Adding full bibliography for 1571332--1571334.cif.'
_cod_original_cell_volume        2065.89(9)
_cod_database_code               1571333
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.266
_shelx_estimated_absorpt_t_min   0.047
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.451(3)
 0.549(3)
;
_shelx_res_checksum              5988
_olex2_submission_special_instructions 'No special instructions were received'