LiBa<sub>3</sub>Al<sub>2</sub>B<sub>3</sub>O<sub>11</sub>: a deep-ultraviolet transparent optical borate featuring a 2D [Al<sub>2</sub>B<sub>3</sub>O<sub>11</sub>]<sub>∞</sub> layered structure.
Shang, Shuangyue; Liu, Fan; Kang, Lei; Wu, Tong; Huang, Tianhong; Liu, Lijuan; Wang, Xiaoyang; Dalton transactions (Cambridge, England : 2003)  (2025) –; doi:10.1039/d5dt02373d

data_7719916
_publ_section_title
;
 LiBa<sub>3</sub>Al<sub>2</sub>B<sub>3</sub>O<sub>11</sub>: a
 deep-ultraviolet transparent optical borate featuring a 2D
 [Al<sub>2</sub>B<sub>3</sub>O<sub>11</sub>]<sub>&#x221e;</sub> layered
 structure.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02373d
_journal_year                    2025
_chemical_formula_moiety         'Al2 B3 Ba3 Li O11'
_chemical_formula_sum            'Al2 B3 Ba3 Li O11'
_chemical_formula_weight         681.35
_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_primary     iterative
_audit_creation_date             2025-09-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5729(3)
_cell_length_b                   17.5252(7)
_cell_length_c                   9.6851(4)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      3.15
_cell_volume                     1096.41(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.167
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    10.867
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4448
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.5958.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.128
_exptl_crystal_description       layer
_exptl_crystal_F_000             1200
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.386
_refine_ls_extinction_coef       0.00330(10)
_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   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0149P)^2^+1.8316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3179
_reflns_number_total             4164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02373d2.cif
_cod_data_source_block           LiBa3Al2B3O11
_cod_database_code               7719916
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              4102
_shelx_hkl_checksum              45733
_olex2_submission_special_instructions 'No special instructions were received'