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_7125363
_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            'C96 H92 F12 N8 O28 S4'
_chemical_formula_weight         2162.01
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_hydrogens   geom
_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
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   33.668(2)
_cell_length_b                   33.668(2)
_cell_length_c                   33.668(2)
_cell_measurement_reflns_used    166991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      0.84
_cell_volume                     38164(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7015
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            250749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.891
_diffrn_reflns_theta_max         27.084
_diffrn_reflns_theta_min         0.844
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       cubic
_exptl_crystal_F_000             13440
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 3813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.122(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.414
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1133
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3122
_refine_ls_wR_factor_ref         0.3369
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10864
_reflns_number_total             14618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09667h2.cif
_cod_data_source_block           shelxl_sq
_cod_original_cell_volume        38164(7)
_cod_database_code               7125363
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              41819
_shelx_fab_checksum              13723