Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
Endres, Alexander H.; Schaffroth, Manuel; Paulus, Fabian; Reiss, Hilmar; Wadepohl, Hubert; Rominger, Frank; Krämer, Roland; Bunz, Uwe H. F.; Journal of the American Chemical Society 138 (2016) 1792–1795; doi:10.1021/jacs.5b12642

data_4130009
_publ_section_title
;
 Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1792
_journal_page_last               1795
_journal_paper_doi               10.1021/jacs.5b12642
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C140 H158 N10 O4 Si4'
_chemical_formula_weight         2157.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.298(6)
_cell_angle_beta                 93.114(6)
_cell_angle_gamma                100.111(7)
_cell_formula_units_Z            1
_cell_length_a                   10.949(3)
_cell_length_b                   14.788(4)
_cell_length_c                   19.821(5)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.40
_cell_measurement_theta_min      2.23
_cell_volume                     3131.5(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6267
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        18.162
_diffrn_reflns_theta_max         18.162
_diffrn_reflns_theta_min         1.036
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     3150
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.1219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+18.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.3418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12642_si_003.cif
_cod_data_source_block           mas17
_cod_original_cell_volume        3131.8(14)
_cod_database_code               4130009
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              15943
_shelx_hkl_checksum              24039