Evidence of σ- and π-Dimerization in a Series of Phenalenyls.
Mou, Zhongyu; Uchida, Kazuyuki; Kubo, Takashi; Kertesz, Miklos; Journal of the American Chemical Society  (2014) 141216073244005–; doi:10.1021/ja509243p

data_4123157
_publ_section_title
;
 Evidence of \s- and \p-Dimerization in a Series of Phenalenyls.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141216073244005
_journal_paper_doi               10.1021/ja509243p
_journal_year                    2014
_chemical_formula_sum            'C31 H21'
_chemical_formula_weight         393.48
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-I 2b 2c 3'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.203(3)
_cell_length_b                   20.203(3)
_cell_length_c                   20.203(3)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     8246(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39848
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.250
_refine_diff_density_min         -0.149
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0454P)^2^+6.3204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1382
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            PhPLY100.cif
_cod_data_source_block           PhPLY100
_cod_original_cell_volume        8245.8(18)
_cod_original_sg_symbol_H-M      'I a -3       '
_cod_database_code               4123157