KNa<sub>2</sub>Y<sub>2</sub>B<sub>2</sub>O<sub>6</sub>F<sub>3</sub>: a beryllium free deep-UV nonlinear optical crystal with well-balanced properties.
Zhao, Huijian; Liu, Mengru; Nan, Weina; Yang, Ning; Li, Conggang; Ye, Ning; Hu, Zhanggui; Chemical communications (Cambridge, England) 61 (2025) 17878–17881; doi:10.1039/d5cc05630f

data_7135166
_publ_section_title
;
 KNa<sub>2</sub>Y<sub>2</sub>B<sub>2</sub>O<sub>6</sub>F<sub>3</sub>: a
 beryllium free deep-UV nonlinear optical crystal with well-balanced
 properties.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17878
_journal_page_last               17881
_journal_paper_doi               10.1039/d5cc05630f
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'B8 F12 K4 Na8 O24 Y8'
_chemical_formula_sum            'B8 F12 K4 Na8 O24 Y8'
_chemical_formula_weight         1758.119
_chemical_name_systematic        KNa2Y2B2O6F3
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_Int_Tables_number      92
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-30 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            1
_cell_length_a                   6.674(2)
_cell_length_b                   6.674(2)
_cell_length_c                   19.991(4)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.22
_cell_volume                     890.4(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX-3 v2015.5-2 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5879
_diffrn_reflns_point_group_measured_fraction_full 0.9938
_diffrn_reflns_point_group_measured_fraction_max 0.9952
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.22
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.6884.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    3.278
_exptl_crystal_description       block
_exptl_crystal_F_000             795.103
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.4833
_refine_diff_density_min         -0.4747
_refine_diff_density_rms         0.1214
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_d_res_high            0.7699
_refine_ls_d_res_low             6.3308
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0291
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0291
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+1.6242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.986
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              6
_reflns_limit_k_min              -5
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                985
_reflns_number_total             1033
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc05630f2.cif
_cod_data_source_block           KNa2Y2B2O6F3
_cod_original_cell_volume        890.5(4)
_cod_original_sg_symbol_Hall     ' P 4abw 2nw'
_cod_database_code               7135166
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'