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_7124253
_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            'C49.5 H53 Cl3 F6 N4 O6 Pt S2'
_chemical_formula_weight         1279.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 121.629(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.579(2)
_cell_length_b                   12.5401(7)
_cell_length_c                   24.3030(13)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1403
_cell_measurement_theta_min      2.9981
_cell_volume                     10530.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            197535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.6731
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12102
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+44.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10264
_reflns_number_total             12102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07138e2.cif
_cod_data_source_block           RP_PtBIAN_0m_a_a
_cod_original_cell_volume        10529.9(10)
_cod_original_formula_sum        'C49.50 H53 Cl3 F6 N4 O6 Pt S2'
_cod_database_code               7124253
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.764
_shelx_res_checksum              10636