Impact of nuclear number on SHG and THG performances: a comparative study of chiral mono- and dinuclear TbIII complexes with identical organic ligands
Wang, Taoyu; Peng, Yanhong; Wang, Yang; Gao, Congli; Li, Xi-Li; CrystEngComm 27 (2025) 7213–7218; doi:10.1039/D5CE00697J

data_7250932
_publ_section_title
;
 Impact of nuclear number on SHG and THG performances: a comparative study
 of chiral mono- and dinuclear TbIII complexes with identical organic
 ligands
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7213
_journal_page_last               7218
_journal_paper_doi               10.1039/D5CE00697J
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C73 H63 N4 O6 Tb, 0.4(H10 O5)'
_chemical_formula_sum            'C73 H67 N4 O8 Tb'
_chemical_formula_weight         1287.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-18 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0372(3)
_cell_length_b                   17.9771(4)
_cell_length_c                   21.5515(4)
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3141
_cell_measurement_theta_min      2.9452
_cell_volume                     6600.8(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20541
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.951
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 3143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12985
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                9032
_reflns_number_total             12985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00697j2.cif
_cod_data_source_block           S-1
_cod_depositor_comments
'Adding full bibliography for 7250932--7250933.cif.'
_cod_database_code               7250932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              55577