Electron-Poor Bowl-Shaped Polycyclic Aromatic Dicarboximides: Synthesis, Crystal Structures, and Optical and Redox Properties.
Shoyama, Kazutaka; Schmidt, David; Mahl, Magnus; Würthner, Frank; Organic letters 19 (2017) 5328–5331; doi:10.1021/acs.orglett.7b02618

data_1547167
_publ_section_title
;
 Electron-Poor Bowl-Shaped Polycyclic Aromatic Dicarboximides: Synthesis,
 Crystal Structures, and Optical and Redox Properties.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5328
_journal_page_last               5331
_journal_paper_doi               10.1021/acs.orglett.7b02618
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C68 H48 N2 O4, 2(C7 H8)'
_chemical_formula_sum            'C82 H64 N2 O4'
_chemical_formula_weight         1141.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_alpha                90
_cell_angle_beta                 98.0086(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4080(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      3.33
_cell_volume                     6099.8(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_min         2.848
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
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_exptl_absorpt_correction_T_max  0.7536
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       plate
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0806P)^2^+3.7948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                10159
_reflns_number_total             12051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02618_si_002.cif
_cod_data_source_block           Bowl_2
_cod_depositor_comments
'Adding full bibliography for 1547166--1547167.cif.'
_cod_database_code               1547167
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              24517
_shelx_hkl_checksum              81791