Self-assembly of binuclear/hexanuclear lanthanide complexes for functional catalysis.
Liu, Bo-Yu; Abdukader, Ablimit; Huang, Jian-Bo; Wang, Lu-Lu; Wang, Duo-Zhi; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2312–2317; doi:10.1039/d5dt02757h

data_7720410
_publ_section_title
;
 Self-assembly of binuclear/hexanuclear lanthanide complexes for
 functional catalysis.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2312
_journal_page_last               2317
_journal_paper_doi               10.1039/d5dt02757h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C22 H26 N12 Nd2 O22'
_chemical_formula_weight         1099.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.586(3)
_cell_angle_beta                 94.771(3)
_cell_angle_gamma                96.714(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5601(10)
_cell_length_b                   9.1050(10)
_cell_length_c                   11.3843(12)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.41
_cell_volume                     873.00(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17411
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       Block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0116P)^2^+1.5527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2768
_reflns_number_total             3073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02757h2.cif
_cod_data_source_block           1_a_CCDC3
_cod_database_code               7720410
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              99589
_shelx_hkl_checksum              58314