Double-stranded metallo-triangles: from anion-templated nonanuclear to cation-templated tetraicosanuclear dysprosium clusters
Liu, Yanan; Sun, Xiao; Chen, Peiqiong; Li, Xiaojuan; Huang, Fu-Ping; Liu, Hou-Ting; Tian, Haiquan; Chemical Communications  (2023) –; doi:10.1039/D3CC04449A

data_7132288
_publ_section_title
;
 Double-stranded metallo-triangles: from anion-templated nonanuclear to
 cation-templated tetraicosanuclear dysprosium clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04449A
_journal_year                    2023
_chemical_formula_moiety
'C200 H228 Cl Dy9 N32 O36 P6 S2, 4(C3 H7 N O), 5(C2 H3 N), 1(H2 O)'
_chemical_formula_sum            'C222 H273 Cl Dy9 N41 O41 P6 S2'
_chemical_formula_weight         5919.72
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.09003(14)
_cell_length_b                   24.09003(14)
_cell_length_c                   79.8295(6)
_cell_measurement_reflns_used    34526
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9700
_cell_measurement_theta_min      2.3780
_cell_volume                     40120.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            84053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         2.390
_diffrn_source                   'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             16038
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+296.7844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             8000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04449a2.cif
_cod_data_source_block           Dy9
_cod_original_cell_volume        40120.7(6)
_cod_database_code               7132288
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.360
_shelx_estimated_absorpt_t_max   0.395
_shelx_res_checksum              65514
_shelx_hkl_checksum              48744
_shelx_fab_checksum              50998