Near-infrared absorption by intramolecular charge-transfer transition in 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation.
Kawano, Shin-Ichiro; Kawada, Sae; Kitagawa, Yasutaka; Teramoto, Rena; Nakano, Masayoshi; Tanaka, Kentaro; Chemical communications (Cambridge, England) 55 (2019) 2992–2995; doi:10.1039/c8cc09667h

data_7125362
_publ_section_title
;
 Near-infrared absorption by intramolecular charge-transfer transition in
 5,10,15,20-tetra(N-carbazolyl)porphyrin through protonation.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2992
_journal_page_last               2995
_journal_paper_doi               10.1039/c8cc09667h
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C92 H90 N8 O16'
_chemical_formula_weight         1563.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-05 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.889(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.051(14)
_cell_length_b                   18.73(2)
_cell_length_c                   19.67(2)
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.30
_cell_volume                     4808(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39056
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+4.0689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             8441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09667h2.cif
_cod_data_source_block           crystalclear_sq
_cod_original_sg_symbol_Hall     '-P 2yba'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7125362
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              67279
_shelx_fab_checksum              72005