Synthesising a series of promising ultraviolet nonlinear optical materials with the aid of the flexibility of isolated [B<sub>5</sub>O<sub>10</sub>] groups.
Song, Yixin; Yu, Hongwei; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16356–16362; doi:10.1039/d5dt01944c

data_7719729
_publ_section_title
;
 Synthesising a series of promising ultraviolet nonlinear optical
 materials with the aid of the flexibility of isolated
 [B<sub>5</sub>O<sub>10</sub>] groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16356
_journal_page_last               16362
_journal_paper_doi               10.1039/d5dt01944c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'B15 Na1.5 O30 Rb6 Y2.5'
_chemical_formula_weight         1411.73
_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_block_doi                 10.5517/ccdc.csd.cc2p2pj0
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.1417(4)
_cell_length_b                   13.1417(4)
_cell_length_c                   15.5703(7)
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      3.10
_cell_volume                     2328.79(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6020
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_min         2.217
_exptl_absorpt_coefficient_mu    14.119
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_description       lumpy
_exptl_crystal_F_000             1953
_refine_diff_density_max         1.344
_refine_diff_density_min         -3.497
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details
;
 Flack x determined using 398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0760P)^2^+43.0665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                1134
_reflns_number_total             1390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01944c2.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719727--7719734.cif.'
_cod_original_cell_volume        2328.79(18)
_cod_original_formula_sum        'B15 Na1.50 O30 Rb6 Y2.50'
_cod_database_code               7719729
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58568
_shelx_hkl_checksum              20087