Designing rare earth borates as UV nonlinear optical crystals exhibiting strong second-harmonic generation responses.
Liu, Mengru; Kong, Xianghao; Li, Shuaifeng; Ye, Ning; Hu, Zhanggui; Wu, Yicheng; Li, Conggang; Chemical communications (Cambridge, England) 61 (2025) 3155–3158; doi:10.1039/d4cc06664b

data_7134191
_publ_section_title
;
 Designing rare earth borates as UV nonlinear optical crystals exhibiting
 strong second-harmonic generation responses.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3155
_journal_page_last               3158
_journal_paper_doi               10.1039/d4cc06664b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'B45 K18 Na3 O90 Sr3 Y6'
_chemical_formula_weight         3495.54
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            1
_cell_length_a                   12.974(3)
_cell_length_b                   12.974(3)
_cell_length_c                   15.367(3)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.25
_cell_volume                     2240.1(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0437
_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       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5955
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    6.601
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
;
 Flack x determined using 374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0742P)^2^+26.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1021
_reflns_number_total             1150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06664b2.cif
_cod_data_source_block           43_b
_cod_depositor_comments
'Adding full bibliography for 7134191--7134192.cif.'
_cod_database_code               7134191
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43396
_shelx_hkl_checksum              78756