Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate Functionality
Frances A. Murphy; Sylvia M. Draper; Journal of Organic Chemistry 75 (2010) 1862–1870; doi:10.1021/jo902526u

data_4025303
_publ_section_title
;
 Superaromatic Terpyridines: Hexa-peri-hexabenzocoronenes with Tridentate
 Functionality
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1862
_journal_page_last               1870
_journal_paper_doi               10.1021/jo902526u
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C18 H17 I'
_chemical_formula_weight         360.22
_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                83.150(5)
_cell_angle_beta                 69.107(4)
_cell_angle_gamma                69.459(3)
_cell_formula_units_Z            4
_cell_length_a                   9.8414(18)
_cell_length_b                   12.934(2)
_cell_length_c                   13.726(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1528.5(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.785695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4324
_reflns_number_total             5385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902526u_si_001.cif
_cod_data_source_block           fmr094m
_cod_original_cell_volume        1528.4(5)
_cod_database_code               4025303