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_7129995
_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 H45 N4 S+, C32 H12 B F24-, 0.5(C6 H12)'
_chemical_formula_sum            'C70 H63 B F24 N4 S'
_chemical_formula_weight         1459.11
_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                107.949(2)
_cell_angle_beta                 99.555(2)
_cell_angle_gamma                99.629(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4974(6)
_cell_length_b                   14.6725(7)
_cell_length_c                   18.5690(9)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.32
_cell_volume                     3355.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24377
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.161
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11420
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0875P)^2^+7.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             11420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00522k2.cif
_cod_data_source_block           20201012_OESP_BArF_0m_a
_cod_database_code               7129995
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              46829
_shelx_hkl_checksum              61891