Spiro-fused bis-hexa-peri-hexabenzocoronene.
Hu, Yunbin; Wang, Di; Baumgarten, Martin; Schollmeyer, Dieter; Müllen, Klaus; Narita, Akimitsu; Chemical communications (Cambridge, England) 54 (2018) 13575–13578; doi:10.1039/c8cc07405d

data_7122517
_publ_section_title
;
 Spiro-fused bis-hexa-peri-hexabenzocoronene.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13575
_journal_page_last               13578
_journal_paper_doi               10.1039/c8cc07405d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C117 H96, x(C5 H14)'
_chemical_formula_sum            'C132 H129.5'
_chemical_formula_weight         1715.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-11 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.228(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9930(13)
_cell_length_b                   17.0469(8)
_cell_length_c                   30.788(2)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      61.7
_cell_measurement_theta_min      2.8
_cell_volume                     11017.9(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT-2014'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      ' 654 frames, detector distance = 40 mm'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2039
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35282
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_min         2.870
_diffrn_source                   'Incoatec microSource Cu'
_diffrn_source_current           0.650
_diffrn_source_power             0.029
_diffrn_source_voltage           45
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       needle
_exptl_crystal_F_000             3686
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.511
_refine_ls_R_factor_all          0.3471
_refine_ls_R_factor_gt           0.2358
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5136
_refine_ls_wR_factor_ref         0.6109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3083
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07405d2.cif
_cod_data_source_block           spirom-hbc-8c4
_cod_depositor_comments          'Adding full bibliography for 7122517.cif.'
_cod_original_formula_sum        'C132 H129.50'
_cod_database_code               7122517
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              35794