Reversible Multi-Electron Storage in Dual-Site Redox-Active Supramolecular Cages
Plessius, Raoul; Orth, Nicole; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Reek, Joost N. H.; van der Vlugt, Jarl Ivar; Chemical Communications  (2019) –; doi:10.1039/C9CC07138E

data_7124252
_publ_section_title
;
 Reversible Multi-Electron Storage in Dual-Site Redox-Active
 Supramolecular Cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07138E
_journal_year                    2019
_chemical_formula_sum            'C49 H52 Cl2 F6 N4 O6 Pd S2'
_chemical_formula_weight         1148.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.3230(10)
_cell_angle_beta                 103.5790(10)
_cell_angle_gamma                116.2730(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3214(4)
_cell_length_b                   12.0761(5)
_cell_length_c                   23.4333(9)
_cell_measurement_reflns_used    252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4265
_cell_measurement_theta_min      3.7146
_cell_volume                     2770.35(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'lustrous dark red-brown'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.232
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.6818
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         9767
_refine_ls_number_restraints     861
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+3.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9045
_reflns_number_total             9767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07138e2.cif
_cod_data_source_block           RP470_0m_a
_cod_original_cell_volume        2770.34(19)
_cod_database_code               7124252
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              46376
_shelx_fab_checksum              12137