Kinetically controlled narcissistic self-sorting of Pd(ii)-linked self-assemblies from structurally similar tritopic ligands
Abe, Tsukasa; Horiuchi, Shinnosuke; Hiraoka, Shuichi; Chemical Communications  (2022) –; doi:10.1039/D2CC04496J

data_7130694
_publ_section_title
;
 Kinetically controlled narcissistic self-sorting of Pd(ii)-linked
 self-assemblies from structurally similar tritopic ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04496J
_journal_year                    2022
_chemical_formula_sum            'C60 H78 F41 N12 P7 Pd3'
_chemical_formula_weight         2282.33
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_length_b                   16.6805(5)
_cell_length_c                   24.1520(13)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.2650
_cell_measurement_theta_min      3.5480
_cell_volume                     5819.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13799
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.936
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65063
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       platelet
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1826P)^2^+3.6478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                2815
_reflns_number_total             3643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04496j2.cif
_cod_data_source_block           exp_6_auto_sq
_cod_original_cell_volume        5819.7(5)
_cod_database_code               7130694
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72151
_shelx_hkl_checksum              32291
_shelx_fab_checksum              27804