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_4134367
_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         'C24 H22 N2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C26 H25 F12 N3 P2'
_chemical_formula_weight         669.43
_chemical_name_common            Lain33_nnBuDiPyNaph
_chemical_name_systematic
;
N,N'-(n-butyl)-1,8-di(pyrid-4-ylium)naphtalene bis(hexafluorophosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             'Fri Feb 22 14:48:47 2019'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.389(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6714(7)
_cell_length_b                   18.9511(8)
_cell_length_c                   8.8285(4)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    112(1)
_cell_measurement_theta_max      67.2996
_cell_measurement_theta_min      3.5435
_cell_volume                     2772.0(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2016.5.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      112(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Instrument Service v2016.5.0.1'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23940
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.534
_diffrn_reflns_theta_max         67.534
_diffrn_reflns_theta_min         3.543
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.753
_exptl_transmission_factor_min   0.567
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.030(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.790
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                4368
_reflns_number_total             4452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b12762_si_004.cif
_cod_data_source_block           Lain33_nnBuDiPyNaph
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4134367
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.700
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58488
_shelx_hkl_checksum              27947