Synthesis and first X-ray structure of a hexa-peri-hexabenzocoronene-fullerene-dyad: a model for an inter-carbon-allotrope hybrid.
Kratzer, Andreas; Englert, Jan M.; Lungerich, Dominik; Heinemann, Frank W.; Jux, Norbert; Hirsch, Andreas; Faraday discussions 173 (2014) 297–310; doi:10.1039/c4fd00069b

data_1518369
_publ_section_title
;
 Synthesis and first X-ray structure of a
 hexa-peri-hexabenzocoronene-fullerene-dyad: a model for an
 inter-carbon-allotrope hybrid.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              297
_journal_page_last               310
_journal_paper_doi               10.1039/c4fd00069b
_journal_volume                  173
_journal_year                    2014
_chemical_formula_moiety         'C125 H63 N, 4(C H Cl3)'
_chemical_formula_sum            'C129 H67 Cl12 N'
_chemical_formula_weight         2056.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.660(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6085(13)
_cell_length_b                   14.6572(10)
_cell_length_c                   36.079(3)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.88
_cell_measurement_theta_min      3.02
_cell_volume                     9266.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53663
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.35
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.742
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.755
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2118
_refine_ls_number_reflns         16625
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      3.074
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.1112
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3260
_refine_ls_wR_factor_ref         0.3339
_reflns_number_gt                14465
_reflns_number_total             16625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4fd00069b1.cif
_cod_data_source_block           ah1301
_cod_original_cell_volume        9266.2(11)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518369