Unprecedented stacking of MV^2+^ dications and MV^.+^ radical cations in the mixed-valence viologen salt (MV)2(BF4)3 (MV = methylviologen)
Nicolas Leblanc; Nicolas Mercier; Oksana Toma; Abdel Hadi Kassiba; Leokadiya Zorina; Pascale Auban-Senzier; Claude Pasquier; Chem.Commun. 49 (2013) 10272–; doi:10.1039/c3cc45690k

data_7109965
_publ_section_title
;
 Unprecedented stacking of MV^2+^ dications and MV^.+^ radical cations in
 the mixed-valence viologen salt (MV)2(BF4)3 (MV = methylviologen)
;
_journal_name_full               Chem.Commun.
_journal_page_first              10272
_journal_paper_doi               10.1039/c3cc45690k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C12 H14 N2, 2(B F4)'
_chemical_formula_sum            'C12 H14 B2 F8 N2'
_chemical_formula_weight         359.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.76040(10)
_cell_length_b                   8.86460(10)
_cell_length_c                   14.8902(2)
_cell_measurement_temperature    293(2)
_cell_volume                     757.483(19)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'combined \f and \w-scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6753
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                818
_reflns_number_total             1749
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc45690k.txt
_cod_data_source_block           MV(BF4)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109965