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_1571595
_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            'C39 H29 N O2 S2'
_chemical_formula_weight         607.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.43(2)
_cell_angle_beta                 92.94(2)
_cell_angle_gamma                111.20(2)
_cell_formula_units_Z            2
_cell_length_a                   8.766(6)
_cell_length_b                   11.916(8)
_cell_length_c                   15.464(11)
_cell_measurement_temperature    273(2)
_cell_volume                     1462.7(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_Laue_measured_fraction_full 0.705
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3905
_diffrn_reflns_point_group_measured_fraction_full 0.444
_diffrn_reflns_point_group_measured_fraction_max 0.444
_diffrn_reflns_theta_full        23.373
_diffrn_reflns_theta_max         23.373
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    0.221
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             636
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.3389
_refine_ls_R_factor_gt           0.1608
_refine_ls_shift/su_max          1.922
_refine_ls_shift/su_mean         0.298
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.4551
_reflns_Friedel_coverage         0.261
_reflns_Friedel_fraction_full    0.184
_reflns_Friedel_fraction_max     0.184
_reflns_number_gt                1478
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01180e2.cif
_cod_data_source_block           Nasima-1_a
_cod_depositor_comments
'Adding full bibliography for 1571593--1571595.cif.'
_cod_original_cell_volume        1462.8(18)
_cod_database_code               1571595
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81361