Curved π-conjugated corannulene dimer diradicaloids.
Wang, Qing; Hu, Pan; Tanaka, Takayuki; Gopalakrishna, Tullimilli Y.; Herng, Tun Seng; Phan, Hoa; Zeng, Wangdong; Ding, Jun; Osuka, Atsuhiro; Chi, Chunyan; Siegel, Jay; Wu, Jishan; Chemical science 9 (2018) 5100–5105; doi:10.1039/c8sc01388h

data_1549428
_publ_section_title
;
 Curved \p-conjugated corannulene dimer diradicaloids.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              5100
_journal_page_last               5105
_journal_paper_doi               10.1039/c8sc01388h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.5(C72 H46 O2), (C6 H5 Cl)'
_chemical_formula_sum            'C42 H28 Cl O'
_chemical_formula_weight         584.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-25 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                74.348(9)
_cell_angle_beta                 87.386(8)
_cell_angle_gamma                73.241(8)
_cell_formula_units_Z            2
_cell_length_a                   7.3515(7)
_cell_length_b                   11.2839(11)
_cell_length_c                   19.4024(19)
_cell_measurement_reflns_used    268
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.7
_cell_measurement_theta_min      25.5
_cell_volume                     1483.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17557
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.496
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         4.248
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prism
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+1.6308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             4657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01388h2.cif
_cod_data_source_block           180119wu
_cod_depositor_comments
'Adding full bibliography for 1549426--1549428.cif.'
_cod_database_code               1549428
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              87262