A novel promising infrared nonlinear optical selenide KAg<sub>3</sub>Ga<sub>8</sub>Se<sub>14</sub> designed from benchmark AgGaQ<sub>2</sub> (Q = S, Se).
Li, Jia-Nuo; Yao, Wen-Dong; Li, Xiao-Hui; Liu, Wenlong; Xue, Huai-Guo; Guo, Sheng-Ping; Chemical communications (Cambridge, England) 57 (2021) 1109–1112; doi:10.1039/d0cc07396b

data_7127638
_publ_section_title
;
 A novel promising infrared nonlinear optical selenide
 KAg<sub>3</sub>Ga<sub>8</sub>Se<sub>14</sub> designed from benchmark
 AgGaQ<sub>2</sub> (Q = S, Se).
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1109
_journal_page_last               1112
_journal_paper_doi               10.1039/d0cc07396b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.5(Ag6 Ga16 K2 Se28)'
_chemical_formula_sum            'Ag3 Ga8 K Se14'
_chemical_formula_weight         2025.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8805(5)
_cell_length_b                   11.6857(4)
_cell_length_c                   9.6600(4)
_cell_measurement_reflns_used    6594
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.30
_cell_measurement_theta_min      2.35
_cell_volume                     1306.87(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11111
_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         27.491
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    29.945
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.3408
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.4562.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.148
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_coef       0.00136(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0250
_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          0.0512
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2939
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07396b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7127638.cif.'
_cod_database_code               7127638
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.964(13)
 0.036(13)
;
_shelx_res_checksum              27771
_olex2_submission_special_instructions 'No special instructions were received'