π-Extended Corannulene-Based Nanographenes: Selective Formation of Negative Curvature.
Fernández-García, Jesús M; Evans, Paul J.; Medina Rivero, Samara; Fernández, Israel; García-Fresnadillo, David; Perles, Josefina; Casado, Juan; Martín, Nazario; Journal of the American Chemical Society 140 (2018) 17188–17196; doi:10.1021/jacs.8b09992

data_4133427
_publ_section_title
;
 \p-Extended Corannulene-Based Nanographenes: Selective Formation of
 Negative Curvature.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17188
_journal_page_last               17196
_journal_paper_doi               10.1021/jacs.8b09992
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C78 H61 Cl3.5 O1.5'
_chemical_formula_weight         1146.34
_chemical_name_common            jf130_200K
_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
_cell_angle_alpha                93.094(2)
_cell_angle_beta                 100.081(2)
_cell_angle_gamma                107.113(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7107(5)
_cell_length_b                   16.8880(7)
_cell_length_c                   17.1768(8)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      20.9592
_cell_measurement_theta_min      2.5398
_cell_volume                     3447.6(3)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58564
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.063
_refine_diff_density_max         4.773
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.2383
_refine_ls_R_factor_gt           0.1801
_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^)+(0.3700P)^2^+3.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5010
_refine_ls_wR_factor_ref         0.5520
_reflns_number_gt                7430
_reflns_number_total             12606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09992_si_001.cif
_cod_data_source_block           CorCl7HB
_cod_original_formula_sum        'C78 H61 Cl3.50 O1.50'
_cod_database_code               4133427
_shelx_res_checksum              10455
_shelx_hkl_checksum              65821