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_7129993
_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 H46 N4 O S'
_chemical_formula_sum            'C35 H46 N4 O S'
_chemical_formula_weight         570.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9883(5)
_cell_length_b                   21.0001(7)
_cell_length_c                   12.8601(5)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.53
_cell_volume                     3150.8(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0807
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37826
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    0.136
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0376P)^2^+2.6449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4692
_reflns_number_total             5508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00522k2.cif
_cod_data_source_block           20200923_thioOEB_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129993
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              3676
_shelx_hkl_checksum              74420