Isolation and Crystal Structures of Two Singlet Bis(Triarylamine) Dications with Nonquinoidal Geometries
Shijun Zheng; Stephen Barlow; Chad Risko; Tiffany L. Kinnibrugh; Viktor N. Khrustalev; Simon C. Jones; Mikhail Yu. Antipin; Neil M. Tucker; Tatiana V. Timofeeva; Veaceslav Coropceanu; Jean-Luc Brédas; Seth R. Marder; Journal of the American Chemical Society 128 (2006) 1812–1817; doi:10.1021/ja0541534

data_4110395
_publ_contact_author
;
Stephen Barlow
;
_publ_contact_author_email
;
stephen.barlow@chemistry.gatech.edu
;
_publ_section_title
;
 Isolation and Crystal Structures of Two Singlet Bis(Triarylamine)
 Dications with Nonquinoidal Geometries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1812
_journal_page_last               1817
_journal_paper_doi               10.1021/ja0541534
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C42 H38 N2 O4 2+, 2(Cl6 Sb 1-)'
_chemical_formula_sum            'C42 H38 Cl12 N2 O4 Sb2'
_chemical_formula_weight         1303.64
_chemical_name_systematic
; 
 E-4,4'-Bis[4-bis(4-methoxyphenyl)amino]stilbene bis(hexachloroantimonate) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0382(9)
_cell_length_b                   14.4404(11)
_cell_length_c                   15.2760(12)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     2499.3(3)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21899
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                4108
_reflns_number_total             4897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0541534si20051017_112017_1.cif
_cod_data_source_block           COMPOUND_1_2SBCL6
_cod_database_code               4110395