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_7719727
_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 K7 Mg0.88 O30 Y2 Zn0.12'
_chemical_formula_weight         1122.97
_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.cc2p2pgy
_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                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            3
_cell_length_a                   13.308(3)
_cell_length_b                   13.308(3)
_cell_length_c                   14.509(3)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.26
_cell_volume                     2225.3(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 0.952
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8823
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.438
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    5.106
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_description       lumpy
_exptl_crystal_F_000             1621
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0260P)^2^+0.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                1384
_reflns_number_total             1636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01944c2.cif
_cod_data_source_block           5_a
_cod_depositor_comments
'Adding full bibliography for 7719727--7719734.cif.'
_cod_original_cell_volume        2225.5(11)
_cod_database_code               7719727
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              62821
_shelx_hkl_checksum              19224