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_7250933
_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         'C118 H96 N4 O12 Tb2, 4(H2 O)'
_chemical_formula_sum            'C118 H104 N4 O16 Tb2'
_chemical_formula_weight         2151.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 97.612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8331(12)
_cell_length_b                   20.3348(13)
_cell_length_c                   20.2449(12)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.11
_cell_volume                     5644.6(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24331
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 5455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         20125
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.777
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                15205
_reflns_number_total             20125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00697j2.cif
_cod_data_source_block           S-2
_cod_depositor_comments
'Adding full bibliography for 7250932--7250933.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7250933
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.7
_shelx_estimated_absorpt_t_max   0.8
_shelx_res_checksum              96806