Size-selective formation of metallonanobelts <i>via</i> tethering-template-directed self-assembly.
Sakata, Yoko; Nakamura, Ryosuke; Saito, Takuho; Ogoshi, Tomoki; Tashiro, Shohei; Akine, Shigehisa; Chemical communications (Cambridge, England)  (2025) –; doi:10.1039/d5cc04986e

data_7135278
_publ_section_title
;
 Size-selective formation of metallonanobelts <i>via</i>
 tethering-template-directed self-assembly.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc04986e
_journal_year                    2025
_chemical_formula_moiety         C236H317F30N20O89.50Pd5S10
_chemical_formula_sum            'C236 H317 F30 N20 O89.5 Pd5 S10'
_chemical_formula_weight         6288.68
_chemical_name_common            (C20H18N4)5Pd5(C126H204O48)(CF3SO3)10(H2O)12.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8019(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.1133(10)
_cell_length_b                   45.6826(14)
_cell_length_c                   41.2995(12)
_cell_measurement_reflns_used    375609
_cell_measurement_temperature    90
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      3.811
_cell_volume                     62399(3)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.4660
_diffrn_reflns_av_unetI/netI     0.2421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            375609
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         3.811
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.753
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             25992
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8662
_refine_ls_number_reflns         64041
_refine_ls_number_restraints     32670
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.3901
_refine_ls_R_factor_gt           0.1751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3533
_refine_ls_wR_factor_ref         0.4434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16788
_reflns_number_total             64041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04986e2.cif
_cod_data_source_block           r6
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C236 H317 F30 N20 O89.50 Pd5 S10'
_cod_database_code               7135278
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              99017
_shelx_hkl_checksum              8575