One-dimensional Fullerene/Porphyrin Cocrystals: Near-infrared Light Sensing Through Component Interactions.
Wakahara, Takatsugu; Nagaoka, Kahori; Nakagawa, Akari; Hirata, Chika; Matsushita, Yoshitaka; Miyazawa, Kun'ichi; Ito, Osamu; Wada, Yoshiki; Takagi, Makito; Ishimoto, Takayoshi; Tachikawa, Masanori; Tsukagoshi, Kazuhito; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b18784

data_4517284
_publ_section_title
;
 One-dimensional Fullerene/Porphyrin Cocrystals: Near-infrared Light
 Sensing Through Component Interactions.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b18784
_journal_year                    2019
_chemical_formula_sum            'C200 H78 N4 O8'
_chemical_formula_weight         2664.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 103.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9823(4)
_cell_length_b                   22.3768(6)
_cell_length_c                   19.3193(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.23
_cell_volume                     5887.2(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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36637
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.001
_diffrn_reflns_theta_max         24.001
_diffrn_reflns_theta_min         1.495
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.147
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      2.723
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.1979
_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          0.5325
_refine_ls_wR_factor_ref         0.5692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6923
_reflns_number_total             9197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b18784_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517284
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              13640
_shelx_hkl_checksum              3700