A water-soluble Pd<sub>4</sub> molecular tweezer for selective encapsulation of isomeric quinones and their recyclable extraction.
Prajapati, Dharmraj; Bhandari, Pallab; Zangrando, Ennio; Mukherjee, Partha Sarathi; Chemical science 15 (2024) 3616–3624; doi:10.1039/d3sc05093a

data_1571362
_publ_section_title
;
 A water-soluble Pd<sub>4</sub> molecular tweezer for selective
 encapsulation of isomeric quinones and their recyclable extraction.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3616
_journal_page_last               3624
_journal_paper_doi               10.1039/d3sc05093a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'2(C74 H102 N26 Pd4 S2), 14(N O3), 3(C3 H6 O), 15.5(O) [+ solvent]'
_chemical_formula_sum            'C157 H222 N66 O60.5 Pd8 S4'
_chemical_formula_weight         4981.43
_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-2019/2
_audit_update_record
;
2023-11-19 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.94(3)
_cell_angle_beta                 89.08(3)
_cell_angle_gamma                88.27(3)
_cell_formula_units_Z            2
_cell_length_a                   18.719(4)
_cell_length_b                   21.435(4)
_cell_length_c                   30.531(6)
_cell_measurement_reflns_used    12584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      1.68
_cell_volume                     11706(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            255979
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         0.687
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       needle
_exptl_crystal_F_000             5084
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2884
_refine_ls_number_reflns         64791
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+25.4930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                58961
_reflns_number_total             64791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05093a2.cif
_cod_data_source_block           I
_cod_original_cell_volume        11705(4)
_cod_original_formula_sum        'C157 H222 N66 O60.50 Pd8 S4'
_cod_database_code               1571362
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              50528
_shelx_fab_checksum              36197