Sulphur-atom positional engineering in perylenimide: structure-property relationships and H-aggregation directed type-I photodynamic therapy.
Khatun, Mst Nasima; Nandy, Satyendu; Roy, Hirakjyoti; Ghosh, Siddhartha Sankar; Kumar, Sachin; Iyer, Parameswar Krishnan; Chemical science 15 (2024) 9298–9317; doi:10.1039/d4sc01180e

data_1571593
_publ_section_title
;
 Sulphur-atom positional engineering in perylenimide: structure-property
 relationships and H-aggregation directed type-I photodynamic therapy.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9298
_journal_page_last               9317
_journal_paper_doi               10.1039/d4sc01180e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C34 H27 N O2'
_chemical_formula_weight         481.60
_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-2016/6
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.999(2)
_cell_angle_beta                 94.196(2)
_cell_angle_gamma                90.014(2)
_cell_formula_units_Z            4
_cell_length_a                   17.6473(9)
_cell_length_b                   7.5383(4)
_cell_length_c                   18.6063(9)
_cell_measurement_temperature    273(2)
_cell_volume                     2468.6(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.127
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1078
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0843P)^2^+1.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01180e2.cif
_cod_data_source_block           PPI-6-A_a
_cod_depositor_comments
;
Adding full bibliography for 1571593--1571595.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C49 H49 N49 O49'
_cod_original_formula_weight         2108.37
_cod_original_formula_units_Z            1
_cod_database_code               1571593
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              36783