How Delocalized IsN,N,N',N'-Tetraphenylphenylenediamine Radical Cation? An Experimental and Theoretical Study on the Electronic and Molecular Structure
Adriana V. Szeghalmi; Marco Erdmann; Volker Engel; Michael Schmitt; Stephan Amthor; Volker Kriegisch; Gilbert Nöll; Rainer Stahl; Christoph Lambert; Dirk Leusser; Dietmar Stalke; Manfred Zabel; Jürgen Popp; Journal of the American Chemical Society 126 (2004) 7834–7845; doi:10.1021/ja0395386

data_4112694
_publ_contact_author_address
;Prof. Dr. C. Lambert
Am Hubland
97074 W\"urzburg
Germany
;
_publ_contact_author_email       lambert@chemie.uni-wuerzburg.de
_publ_contact_author_fax         ++49(0)931-8884606
_publ_contact_author_name        'C. Lambert'
_publ_contact_author_phone       ++49(0)931-8885318
_publ_section_title
;
 How Delocalized IsN,N,N',N'-Tetraphenylphenylenediamine Radical Cation?
 An Experimental and Theoretical Study on the Electronic and Molecular
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7834
_journal_page_last               7845
_journal_paper_doi               10.1021/ja0395386
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C32 H28 Cl6 N2 O Sb'
_chemical_formula_weight         791.01
_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                89.2280(14)
_cell_angle_beta                 72.1650(14)
_cell_angle_gamma                73.7160(14)
_cell_formula_units_Z            2
_cell_length_a                   11.5162(10)
_cell_length_b                   12.5395(11)
_cell_length_c                   12.5842(11)
_cell_measurement_reflns_used    7671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     1655.3(3)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'SHELXTL-NT V5.1'
_computing_publication_material  'SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scan'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28119
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.01 (Sheldrick 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       blocks
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0293P)^2^+0.8097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                5699
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0395386si20031118_044033.cif
_cod_data_source_block           JA0395386_1+dioxane
_cod_database_code               4112694