Nonstoichiometry as a hidden aspect of TbAl<sub>3</sub>(BO<sub>3</sub>)<sub>4</sub> optical properties.
Kuznetsov, A. B.; Jamous, A. Y.; Rakhmanova, M. I.; Simonova, E. A.; Svetlichnyi, V. A.; Kokh, A. E.; Yudin, V. N.; Solodovnikov, S. F.; Shevchenko, V. S.; Kokh, K. A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18653–18661; doi:10.1039/d4dt02695k

data_7717288
_publ_section_title
;
 Nonstoichiometry as a hidden aspect of
 TbAl<sub>3</sub>(BO<sub>3</sub>)<sub>4</sub> optical properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18653
_journal_page_last               18661
_journal_paper_doi               10.1039/d4dt02695k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Al3 B4 O12 Tb'
_chemical_formula_sum            'Al3 B4 O12 Tb'
_chemical_formula_weight         475.10
_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'
_atom_sites_solution_primary     direct
_audit_creation_date             2024-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.2986(2)
_cell_length_b                   9.2986(2)
_cell_length_c                   7.2542(2)
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    220.00
_cell_measurement_theta_max      45.42
_cell_measurement_theta_min      3.78
_cell_volume                     543.19(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      220.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.901
_diffrn_reflns_theta_min         3.780
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.219
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.5206.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(10)
_refine_ls_extinction_coef       0.0235(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0094
_refine_ls_R_factor_gt           0.0094
_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^)+(0.0082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0219
_refine_ls_wR_factor_ref         0.0219
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                538
_reflns_number_total             538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02695k2.cif
_cod_data_source_block           Al3Tb(BO3)4
_cod_depositor_comments          'Adding full bibliography for 7717288.cif.'
_cod_original_cell_volume        543.19(3)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7717288
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.261
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.901(10)
 0.099(10)
;
_shelx_res_checksum              40956
_olex2_submission_special_instructions 'No special instructions were received'