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_1571332
_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         'Ba1 Ga6 Mg6 Se16'
_chemical_formula_sum            'Ba Ga6 Mg6 Se16'
_chemical_formula_weight         1964.88
_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 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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                   17.7326(6)
_cell_length_b                   17.7326(6)
_cell_length_c                   7.7899(3)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.482
_cell_volume                     2121.33(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21729
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.297
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.719
_exptl_absorpt_correction_T_max  0.0444
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1671 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.3514.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.614
_exptl_crystal_description       block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.481
_refine_ls_abs_structure_details
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(12)
_refine_ls_extinction_coef       0.00030(5)
_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   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2632
_reflns_number_total             3453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00334a2.cif
_cod_data_source_block           02203
_cod_depositor_comments
'Adding full bibliography for 1571332--1571334.cif.'
_cod_original_cell_volume        2121.33(17)
_cod_database_code               1571332
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.375
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.487(3)
 0.513(3)
2. Others
 Fixed Sof: Ba3(0.15) Ba4(0.01667)
;
_olex2_submission_special_instructions 'No special instructions were received'