An exotic band structure of a supramolecular honeycomb lattice formed by a pancake π-π interaction between triradical trianions of triptycene tribenzoquinone.
Shuku, Yoshiaki; Mizuno, Asato; Ushiroguchi, Ryo; Hyun, Chang Seok; Ryu, Young Jun; An, Byeong-Kwan; Kwon, Ji Eon; Park, Soo Young; Tsuchiizu, Masahisa; Awaga, Kunio; Chemical communications (Cambridge, England) 54 (2018) 3815–3818; doi:10.1039/c8cc00753e

data_7121294
_publ_section_title
;
 An exotic band structure of a supramolecular honeycomb lattice formed by
 a pancake \p-\p interaction between triradical trianions of triptycene
 tribenzoquinone.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3815
_journal_page_last               3818
_journal_paper_doi               10.1039/c8cc00753e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C22 H17 Li3 N O9'
_chemical_formula_sum            'C22 H17 Li3 N O9'
_chemical_formula_weight         460.20
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-01-13 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                116.488(6)
_cell_angle_beta                 92.9867(14)
_cell_angle_gamma                110.107(5)
_cell_formula_units_Z            2
_cell_length_a                   9.739(5)
_cell_length_b                   10.881(6)
_cell_length_c                   11.611(6)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.41
_cell_volume                     1002.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8081
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         3.411
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3032
_reflns_number_total             4390
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc00753e2.cif
_cod_data_source_block           Li3TT
_cod_depositor_comments
'Adding full bibliography for 7121292--7121294.cif.'
_cod_original_cell_volume        1002.8(8)
_cod_database_code               7121294
_shelx_res_checksum              28940
_shelx_hkl_checksum              86540