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_1549426
_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         'C40 H27 Cl O'
_chemical_formula_sum            'C40 H27 Cl O'
_chemical_formula_weight         559.06
_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                65.614(3)
_cell_angle_beta                 84.355(3)
_cell_angle_gamma                71.603(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7657(7)
_cell_length_b                   11.9402(7)
_cell_length_c                   12.6973(7)
_cell_measurement_reflns_used    1575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.359
_cell_measurement_theta_min      4.266
_cell_volume                     1409.62(15)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2016.1.0'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2016.1.0'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11807
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        62.359
_diffrn_reflns_theta_max         62.359
_diffrn_reflns_theta_min         4.266
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.435
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1049
_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^)+12.8190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3586
_refine_ls_wR_factor_ref         0.3667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2858
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01388h2.cif
_cod_data_source_block           g347
_cod_depositor_comments
'Adding full bibliography for 1549426--1549428.cif.'
_cod_database_code               1549426
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              60979