Curved Polycyclic Aromatic Molecules That Are π-Isoelectronic to Hexabenzocoronene
Jiye Luo; Xiaomin Xu; Renxin Mao; Qian Miao; Journal of the American Chemical Society 134 (2012) 13796–13803; doi:10.1021/ja3054354

data_4118518
_publ_contact_author             'Qian Miao'
_publ_contact_author_email       miaoqian@cuhk.edu.hk
_publ_section_title
;
 Curved Polycyclic Aromatic Molecules That Are \p-Isoelectronic to
 Hexabenzocoronene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13796
_journal_page_last               13803
_journal_paper_doi               10.1021/ja3054354
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C67 H68 O4'
_chemical_formula_weight         937.21
_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                89.603(2)
_cell_angle_beta                 88.668(2)
_cell_angle_gamma                85.344(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9883(8)
_cell_length_b                   13.3229(12)
_cell_length_c                   21.141(2)
_cell_measurement_reflns_used    538
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2522.6(4)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHETXTL'
_computing_publication_material  'SIEMENS SHETXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35831
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+1.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                5798
_reflns_number_total             9072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3054354_si_002.cif
_cod_data_source_block           Heptagon-embedded-HBC
_cod_original_cell_volume        2522.5(4)
_cod_database_code               4118518