5-Thiaporphyrinium cation: effect of sulphur incorporation on excited state dynamics
Takiguchi, Asahi; Inai, Naoto; Kang, Seongsoo; Hagai, Masaya; Lee, Seokwon; Yanai, Takeshi; Kim, Dongho; Shinokubo, Hiroshi; Chemical Communications  (2022) –; doi:10.1039/D2CC00522K

data_7129994
_publ_section_title
;
 5-Thiaporphyrinium cation: effect of sulphur incorporation on excited
 state dynamics
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00522K
_journal_year                    2022
_chemical_formula_moiety
'C35 H43 N4 S Zn+, C32 H12 B F24-, 1.5(C6 H6)'
_chemical_formula_sum            'C76 H64 B F24 N4 S Zn'
_chemical_formula_weight         1597.55
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-09 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                80.9350(10)
_cell_angle_beta                 63.946(2)
_cell_angle_gamma                89.9040(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2381(2)
_cell_length_b                   15.9224(3)
_cell_length_c                   16.4963(3)
_cell_measurement_reflns_used    26785
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      2.5070
_cell_volume                     3540.51(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38750
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.513
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40161
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         15828
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+2.8785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13780
_reflns_number_total             15828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00522k2.cif
_cod_data_source_block           ZnOETP_a
_cod_database_code               7129994
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46436
_shelx_hkl_checksum              3004