Thiacalix[4]arene-capped Ln(III) aggregates with "hand in hand" structures and their luminescence properties.
Gao, Hongbo; Wang, Hao; Liu, Chenxing; Yan, Qicao; Wang, Yanyan; Wen, Herui; You, Hongpeng; Hao, Zhaomin; Liao, Wuping; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4332–4337; doi:10.1039/d4dt03308f

data_7717966
_publ_section_title
;
 Thiacalix[4]arene-capped Ln(III) aggregates with "hand in hand"
 structures and their luminescence properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4332
_journal_page_last               4337
_journal_paper_doi               10.1039/d4dt03308f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C210.51 H245.02 Cl2 N11.26 O36 S16 Tb8'
_chemical_formula_sum            'C218.51 H267.02 Cl2 N13.26 O40 S16 Tb8'
_chemical_formula_weight         5574.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-01-26 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8840(4)
_cell_length_b                   23.2926(5)
_cell_length_c                   30.3921(6)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      79.74
_cell_measurement_theta_min      2.93
_cell_volume                     12561.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            236736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.117
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    12.799
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.6550.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             5602
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1602
_refine_ls_number_reflns         26740
_refine_ls_number_restraints     1048
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+37.6016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23635
_reflns_number_total             26740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03308f2.cif
_cod_data_source_block           ghbTb0404_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7717965--7717966.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717966
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.4982
_shelx_estimated_absorpt_t_max   0.758
_shelx_res_checksum              4898
_shelx_fab_checksum              17581