Strong Electron-Acceptor Methylviologen Dications Confined in a 2D Inorganic Host: Synthesis, Structural Characterization, Charge Transport and Electrochemical Properties of (MV)0.25V2O5
Anima Bose; Pingang He; Charles Liu; Brett D. Ellman; Robert J. Twieg; Songping D. Huang; Journal of the American Chemical Society 124 (2002) 4–5; doi:10.1021/ja016865+

data_4114572
_publ_section_title
;
 Strong Electron-Acceptor Methylviologen Dications Confined in a 2D
 Inorganic Host: Synthesis, Structural Characterization, Charge Transport
 and Electrochemical Properties of (MV)0.25V2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4
_journal_page_last               5
_journal_paper_doi               10.1021/ja016865+
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C18 H21 N3 O30 V12'
_chemical_formula_weight         1370.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.015(2)
_cell_angle_beta                 72.957(2)
_cell_angle_gamma                84.403(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5683(14)
_cell_length_b                   13.4244(17)
_cell_length_c                   14.2656(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1949.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13480
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.837
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_F_000             1332
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.390
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+1.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                3463
_reflns_number_total             9361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0168652B_s2.cif
_cod_data_source_block           154sd
_cod_database_code               4114572