Trisphenalenyl-Based Neutral Radical Molecular Conductor
Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Robert C. Haddon; Journal of the American Chemical Society 130 (2008) 3942–3951; doi:10.1021/ja077771o

data_4107580
_publ_section_title
;
 Trisphenalenyl-Based Neutral Radical Molecular Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3942
_journal_page_last               3951
_journal_paper_doi               10.1021/ja077771o
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C45 H36 N3 O3 Si'
_chemical_formula_weight         694.86
_chemical_name_systematic
;
 ?
;
_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                 101.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3316(10)
_cell_length_b                   14.4199(13)
_cell_length_c                   21.2689(19)
_cell_measurement_reflns_used    5546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.25
_cell_volume                     3402.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34697
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      0
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0803P)^2^+0.8194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                5475
_reflns_number_total             8453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077771o-file001.cif
_cod_data_source_block           rh122r_0m
_cod_database_code               4107580