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_7714649
_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         'Al B2 Ba Li O6'
_chemical_formula_sum            'Al B2 Ba Li O6'
_chemical_formula_weight         288.88
_chemical_name_systematic        LiBaAl(BO3)2
_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             2021-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.91610(10)
_cell_length_b                   8.7222(2)
_cell_length_c                   13.2280(3)
_cell_measurement_reflns_used    8665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.24
_cell_volume                     538.55(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8775
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.843
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.494
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8370.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0027(3)
_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   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0109
_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^)+0.2417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0257
_refine_ls_wR_factor_ref         0.0259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1196
_reflns_number_total             1233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03288d2.cif
_cod_data_source_block           1111_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714648--7714649.cif.
;
_cod_database_code               7714649
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_shelx_res_checksum              71743
_olex2_submission_special_instructions 'No special instructions were received'