Rb<sub>3</sub>MgB<sub>5</sub>O<sub>10</sub> and LiBaAl(BO<sub>3</sub>)<sub>2</sub>: covalent tetrahedra MO<sub>4</sub>-containing borates with deep-ultraviolet cutoff edges.
Su, Hongkang; Jiao, Jiahao; Wang, Shibin; An, Donghai; Zhang, Min; Dalton transactions (Cambridge, England : 2003) 53 (2024) 932–937; doi:10.1039/d3dt03288d

data_7714648
_publ_section_title
;
 Rb<sub>3</sub>MgB<sub>5</sub>O<sub>10</sub> and
 LiBaAl(BO<sub>3</sub>)<sub>2</sub>: covalent tetrahedra
 MO<sub>4</sub>-containing borates with deep-ultraviolet cutoff edges.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              932
_journal_page_last               937
_journal_paper_doi               10.1039/d3dt03288d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'B5 Mg O10 Rb3'
_chemical_formula_sum            'B5 Mg O10 Rb3'
_chemical_formula_weight         494.77
_chemical_name_systematic        Rb3MgB5O10
_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     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.72(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.557(9)
_cell_length_b                   9.449(8)
_cell_length_c                   13.336(9)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.82
_cell_volume                     1119.2(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.293
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.160
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.4655.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.099
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0241P)^2^+6.9330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1744
_reflns_number_total             2562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03288d2.cif
_cod_data_source_block           1111
_cod_depositor_comments
'Adding full bibliography for 7714648--7714649.cif.'
_cod_original_cell_volume        1119.2(16)
_cod_database_code               7714648
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.356
_shelx_estimated_absorpt_t_min   0.133
_olex2_refinement_description
;
;
_shelx_res_checksum              84617
_olex2_submission_special_instructions 'No special instructions were received'