Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion exchange: binding affinity of monoatomic vs. polyatomic anions
Lee, Haeri; Han, Jihun; Kim, Dongwon; Jung, Ok-Sang; Dalton Transactions  (2021) –; doi:10.1039/D1DT00859E

data_7708321
_publ_section_title
;
 Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion
 exchange: binding affinity of monoatomic vs. polyatomic anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00859E
_journal_year                    2021
_chemical_formula_moiety
'C336 H240 N48 O48 Pd6, 12(B F4), 13(C4 H8 O), 7(C2 H6 S O)'
_chemical_formula_sum            'C402 H386 B12 F48 N48 O68 Pd6 S7'
_chemical_formula_weight         8882.11
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.903(4)
_cell_length_b                   31.903(4)
_cell_length_c                   31.903(4)
_cell_measurement_reflns_used    294065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.494
_cell_measurement_theta_min      0.281
_cell_volume                     32471(7)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.850
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            166588
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        30.494
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.870
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_description       block
_exptl_crystal_F_000             9116
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     1094
_refine_ls_restrained_S_all      1.491
_refine_ls_R_factor_all          0.2902
_refine_ls_R_factor_gt           0.2070
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4881
_refine_ls_wR_factor_ref         0.5498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1467
_reflns_number_total             4833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           PdLBF4_sq
_cod_original_cell_volume        32472(11)
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               7708321
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              59787
_shelx_hkl_checksum              96252
_shelx_fab_checksum              62032