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_7134192
_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
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_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
_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_a                   13.5347(8)
_cell_length_b                   13.5347(8)
_cell_length_c                   15.7190(13)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0435
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_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.310
_diffrn_reflns_theta_min         3.710
_exptl_absorpt_coefficient_mu    17.350
_exptl_crystal_density_diffrn    3.451
_exptl_crystal_F_000             2316
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0714P)^2^+60.8068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1061
_reflns_number_total             1136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06664b2.cif
_cod_data_source_block           111_a
_cod_depositor_comments
'Adding full bibliography for 7134191--7134192.cif.'
_cod_original_cell_volume        2493.7(4)
_cod_original_formula_sum        'B2.50 Ba0.17 Lu0.33 O5 Rb1.17'
_cod_database_code               7134192
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27698
_shelx_hkl_checksum              64981