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_4123158
_publ_section_title
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 Evidence of \s- and \p-Dimerization in a Series of Phenalenyls.
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_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            'C16 H15'
_chemical_formula_weight         207.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.7663(10)
_cell_angle_beta                 99.8235(10)
_cell_angle_gamma                90.3569(10)
_cell_formula_units_Z            8
_cell_length_a                   10.4471(4)
_cell_length_b                   11.2032(3)
_cell_length_c                   19.9952(6)
_cell_measurement_reflns_used    13811
_cell_measurement_temperature    200
_cell_measurement_theta_max      54.91
_cell_measurement_theta_min      6.13
_cell_volume                     2300.60(13)
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22875
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0744P)^2^+0.3368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                5873
_reflns_number_total             10426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            MePLY-Sigma.cif
_cod_data_source_block           MePLY-Sigma
_cod_database_code               4123158