Electron Storage System Based on a Two-Way Inversion of Redox Potentials.
Gosset, Alexis; Wilbraham, Liam; Lachmanova, Stepanka Novakova; Sokolova, Romana; Dupeyre, Grégory; Tuyèras, Fabien; Ochsenbein, Philippe; Perruchot, Christian; Jacquot de Rouville, Henri-Pierre; Randriamahazaka, Hyacinthe; Pospisil, Lubomir; Ciofini, Ilaria; Hromadová, Magdaléna; Lainé, Philippe P; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b12762

data_4134369
_publ_section_title
;
 Electron Storage System Based on a Two-Way Inversion of Redox Potentials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12762
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(C22 H18 N), (F6 P)'
_chemical_formula_sum            'C22 H18 F6 N P'
_chemical_formula_weight         441.35
_chemical_name_common
'1-phenyl-8-(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate'
_chemical_name_systematic
'1-phenyl-8-(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             'Aug 14 15:19:25 2016'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.9723(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6866(5)
_cell_length_b                   8.5079(4)
_cell_length_c                   18.5222(8)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    113(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.5
_cell_volume                     1969.01(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113(1)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Instrument Service v2011.8.1.0'
_diffrn_measurement_method       '\p and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.410
_diffrn_reflns_theta_min         1.630
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9607
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7985
_reflns_number_total             9607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12762_si_002.cif
_cod_data_source_block           xea
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134369
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              86173
_shelx_hkl_checksum              71878