New Family of Aminophenalenyl-Based Neutral Radical Molecular Conductors: Synthesis, Structure, and Solid State Properties
Swadhin K. Mandal; Mikhail E. Itkis; Xiaoliu Chi; Satyabrata Samanta; David Lidsky; Robert W. Reed; Richard T. Oakley; Fook S. Tham; Robert C. Haddon; Journal of the American Chemical Society 127 (2005) 8185–8196; doi:10.1021/ja0502728

data_4111735
_publ_section_title
;
 New Family of Aminophenalenyl-Based Neutral Radical Molecular Conductors:
 Synthesis, Structure, and Solid State Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8185
_journal_page_last               8196
_journal_paper_doi               10.1021/ja0502728
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H46 B N4'
_chemical_formula_weight         593.62
_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                 112.008(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.519(3)
_cell_length_b                   16.220(4)
_cell_length_c                   15.878(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3228.0(14)
_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      223(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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18016
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      0
_exptl_crystal_description       'prism  frag'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0634P)^2^+2.5485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                3533
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0502728rom20050114_073709.cif
_cod_data_source_block           rh391m
_cod_original_cell_volume        3228.1(13)
_cod_database_code               4111735