Cation tuning in anionic framework hydroborates: tailored deep-ultraviolet optical crystals with large birefringence
Jiang, Yansheng; Jia, Hangwei; Wang, Wenhu; Arif, Muhammad; Yan, Xiuling; Hou, Xueling; New Journal of Chemistry 49 (2025) 8908–8913; doi:10.1039/D5NJ01198A

data_7063792
_publ_section_title
;
 Cation tuning in anionic framework hydroborates: tailored
 deep-ultraviolet optical crystals with large birefringence
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8908
_journal_page_last               8913
_journal_paper_doi               10.1039/D5NJ01198A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'B5 H2 Li O9'
_chemical_formula_sum            'B5 H2 Li O9'
_chemical_formula_weight         207.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.605(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5381(17)
_cell_length_b                   9.068(2)
_cell_length_c                   13.559(4)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      4.31
_cell_volume                     680.7(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110.0
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.703
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0537P)^2^+0.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                847
_reflns_number_total             1251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01198a2.cif
_cod_data_source_block           lib5o7(oh)2
_cod_depositor_comments
'Adding full bibliography for 7063791--7063794.cif.'
_cod_original_cell_volume        680.6(3)
_cod_database_code               7063792
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 H9-O9
 0.95 with sigma of 0.02
 O1-H1
 0.95 with sigma of 0.02
;
_shelx_res_checksum              83793
_shelx_hkl_checksum              30909
_olex2_submission_special_instructions 'No special instructions were received'