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_4111734
_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            'C32 H30 B N4'
_chemical_formula_weight         481.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.517(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.293(6)
_cell_length_b                   19.354(8)
_cell_length_c                   9.355(4)
_cell_measurement_temperature    223(2)
_cell_volume                     2516.2(18)
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10882
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      0
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0070(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                1715
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0502728rom20050114_073655.cif
_cod_data_source_block           rh64p21c
_cod_database_code               4111734