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_7708319
_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(C F3 O3 S), 15(C4 H8 O), 4(C2 H6 S O)'
_chemical_formula_sum            'C416 H384 F36 N48 O103 Pd6 S16'
_chemical_formula_weight         9539.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_atom_sites_solution_hydrogens   mixed
_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                   31.691(4)
_cell_length_b                   31.691(4)
_cell_length_c                   31.686(6)
_cell_measurement_reflns_used    158962
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.349
_cell_measurement_theta_min      0.258
_cell_volume                     31823(8)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91789
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.349
_diffrn_reflns_theta_max         24.349
_diffrn_reflns_theta_min         1.151
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     839
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.2314
_refine_ls_R_factor_gt           0.1578
_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          0.3837
_refine_ls_wR_factor_ref         0.4487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             6572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           06_OTF_sq
_cod_original_cell_volume        31823(11)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               7708319
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              83703
_shelx_hkl_checksum              97156
_shelx_fab_checksum              58058