Localization of Spin and Charge in Phenalenyl-Based Neutral Radical Conductors
Robert C. Haddon; Arindam Sarkar; Sushanta K. Pal; Xiaoliu Chi; Mikhail E. Itkis; Fook S. Tham; Journal of the American Chemical Society 130 (2008) 13683–13690; doi:10.1021/ja8037307

data_4108467
_publ_section_title
;
 Localization of Spin and Charge in Phenalenyl-Based Neutral Radical
 Conductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13683
_journal_page_last               13690
_journal_paper_doi               10.1021/ja8037307
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C30 H24 B N2 O2'
_chemical_formula_weight         455.32
_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                 91.1401(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0293(3)
_cell_length_b                   13.5581(4)
_cell_length_c                   18.0357(6)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      2.71
_cell_volume                     2207.50(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33532
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0866P)^2^+0.5658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                5280
_reflns_number_total             6454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8037307_si_008.cif
_cod_data_source_block           rh142_160k_0m
_cod_database_code               4108467