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_7132289
_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
'C189 H213 Dy24 N24 Na3 O117 P6, 20(C H4 O), 90(H2 O)'
_chemical_formula_sum            'C209 H473 Dy24 N24 Na3 O227 P6'
_chemical_formula_weight         11109.83
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 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                   40.2966(4)
_cell_length_b                   40.2966(4)
_cell_length_c                   42.4712(5)
_cell_measurement_reflns_used    18158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.892
_cell_measurement_theta_min      1.617
_cell_volume                     59725.8(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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  'multiwire proportional'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            124818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             24948
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11735
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0447
_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^)+(0.1499P)^2^+1831.0388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9571
_reflns_number_total             11735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04449a2.cif
_cod_data_source_block           Dy24
_cod_original_cell_volume        59725.8(14)
_cod_database_code               7132289
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.713
_shelx_res_checksum              84245
_shelx_hkl_checksum              50688
_shelx_fab_checksum              36558