Synthesis and Optical Features of Axially and Peripherally Substituted Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex States.
Winterfeld, Kim A.; Lavarda, Giulia; Yoshida, Kota; Bayerlein, Maximilian J.; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni; Journal of the American Chemical Society 142 (2020) 7920–7929; doi:10.1021/jacs.0c01646

data_4134701
_publ_section_title
;
 Synthesis and Optical Features of Axially and Peripherally Substituted
 Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex
 States.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7920
_journal_page_last               7929
_journal_paper_doi               10.1021/jacs.0c01646
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C49.5 H32 B Cl N8'
_chemical_formula_weight         785.09
_chemical_name_common            SubPTCBDaniline_axial_E2
_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   geom
_cell_angle_alpha                108.158(6)
_cell_angle_beta                 90.077(7)
_cell_angle_gamma                94.144(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0129(14)
_cell_length_b                   13.4588(16)
_cell_length_c                   15.067(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    270.(2)
_cell_measurement_theta_max      32.7902
_cell_measurement_theta_min      2.8056
_cell_volume                     2115.8(5)
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      270.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58281
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2096
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1770P)^2^+1.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3459
_reflns_number_gt                3484
_reflns_number_total             7754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01646_si_004.cif
_cod_data_source_block           02423GiuliaLavarda
_cod_depositor_comments
'Adding full bibliography for 4134700--4134702.cif.'
_cod_original_formula_sum        'C49.50 H32 B Cl N8'
_cod_database_code               4134701
_shelx_res_checksum              94818
_shelx_hkl_checksum              80146