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_7130693
_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            'C56.5 H69.5 B3.5 F14 N12.5 O5 Pd2'
_chemical_formula_weight         1520.38
_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   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                98.368(3)
_cell_angle_beta                 91.608(3)
_cell_angle_gamma                110.971(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3891(4)
_cell_length_b                   14.7381(5)
_cell_length_c                   21.5181(7)
_cell_measurement_reflns_used    13863
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      69.6120
_cell_measurement_theta_min      3.2590
_cell_volume                     3616.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.1685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.575
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74108
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1543
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13338
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0819P)^2^+3.7089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11098
_reflns_number_total             13338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04496j2.cif
_cod_data_source_block           20220120_Exp016_auto_sq
_cod_original_formula_sum        'C56.50 H69.50 B3.50 F14 N12.50 O5 Pd2'
_cod_database_code               7130693
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49060
_shelx_hkl_checksum              51404
_shelx_fab_checksum              12562