Photophysical studies of low-symmetry Sm(iii) and Tb(iii) complexes reveal remarkable quantum yields
Ali, Asgar; Ahmed, Zubair; Iftikhar, Khalid; Uddin, Rahis; New Journal of Chemistry 49 (2025) 12368–12381; doi:10.1039/D5NJ01687H

data_7063874
_publ_section_title
;
 Photophysical studies of low-symmetry Sm(iii) and Tb(iii) complexes
 reveal remarkable quantum yields
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12368
_journal_page_last               12381
_journal_paper_doi               10.1039/D5NJ01687H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         Tb(fod)3(bzi)
_chemical_formula_sum            'C37 H36 F21 N2 O6 Tb'
_chemical_formula_weight         1162.60
_chemical_name_common            Terbium-benzimidazole
_chemical_name_systematic        Tb(fod)3(bzi)
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-30 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.388(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.455(2)
_cell_length_b                   17.685(2)
_cell_length_c                   18.393(2)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      3.07
_cell_volume                     4681.0(10)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_min         3.071
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    8.603
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: carbon tetrachloride'
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00043(5)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0723P)^2^+11.4271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6259
_reflns_number_total             8591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01687h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4680.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063874
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.688
_shelx_res_checksum              65523