Dibenzoheptazethrene Isomers with Different Biradical Characters: An Exercise of Clar's Aromatic Sextet Rule in Singlet Biradicaloids
Zhe Sun; Sangsu Lee; Kyu Hyung Park; Xiaojian Zhu; Wenhua Zhang; Bin Zheng; Pan Hu; Zebing Zeng; Soumyajit Das; Yuan Li; Chunyan Chi; Run-Wei Li; Kuo-Wei Huang; Jun Ding; Dongho Kim; Jishan Wu; Journal of the American Chemical Society 135 (2013) 18229–18236; doi:10.1021/ja410279j

data_4121252
_publ_section_title
;
 Dibenzoheptazethrene Isomers with Different Biradical Characters: An
 Exercise of Clar's Aromatic Sextet Rule in Singlet Biradicaloids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18229
_journal_page_last               18236
_journal_paper_doi               10.1021/ja410279j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '2(C74 H64), 3(C H Cl3)'
_chemical_formula_sum            'C151 H131 Cl9'
_chemical_formula_weight         2264.61
_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
_audit_update_record
;
2013-06-26 # Formatted by publCIF
;
_cell_angle_alpha                71.380(2)
_cell_angle_beta                 76.171(2)
_cell_angle_gamma                67.194(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5797(7)
_cell_length_b                   19.5366(9)
_cell_length_c                   22.6289(11)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.82
_cell_measurement_theta_min      3.27
_cell_volume                     5964.3(5)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56874
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       prism
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         20102
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0996
_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^)+(0.0800P)^2^+22.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                15174
_reflns_number_total             20102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410279j_si_002.cif
_cod_data_source_block           dbhz
_cod_database_code               4121252