Fullerene C70/porphyrin hybrid nanoarchitectures: single-cocrystal nanoribbons with ambipolar charge transport properties
Wakahara, Takatsugu; Nagaoka, Kahori; Hirata, Chika; Miyazawa, Kun'ichi; Fujii, Kazuko; Matsushita, Yoshitaka; Ito, Osamu; Takagi, Makito; Shimazaki, Tomomi; Tachikawa, Masanori; Wada, Yoshiki; Yagyu, Shinjiro; Liu, Yubin; Nakajima, Yoshiyuki; Tsukagoshi, Kazuhito; RSC Advances 12 (2022) 19548–19553; doi:10.1039/D2RA02669D

data_7245148
_publ_section_title
;
 Fullerene C70/porphyrin hybrid nanoarchitectures: single-cocrystal
 nanoribbons with ambipolar charge transport properties
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              19548
_journal_page_last               19553
_journal_paper_doi               10.1039/D2RA02669D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C206 H62 N4 O8'
_chemical_formula_weight         2720.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.6780(10)
_cell_angle_beta                 86.0150(10)
_cell_angle_gamma                84.5370(10)
_cell_formula_units_Z            3
_cell_length_a                   13.8828(3)
_cell_length_b                   20.9103(5)
_cell_length_c                   30.2321(7)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.29
_cell_volume                     8682.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            166203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.559
_diffrn_reflns_theta_min         0.678
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.2354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       Bar
_exptl_crystal_F_000             4170
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00132(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2969
_refine_ls_number_reflns         51578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+4.2618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43435
_reflns_number_total             51578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra02669d2.cif
_cod_data_source_block           shelx
_cod_database_code               7245148
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              91719