Unveiling upsurge of photogenerated ROS: control of intersystem crossing through tuning aggregation patterns.
Wang, Junjun; Li, Hao; Zhu, Yicai; Yang, Mingdi; Huang, Jing; Zhu, Xiaojiao; Yu, Zhi-Peng; Lu, Zhou; Zhou, Hongping; Chemical science 14 (2023) 323–330; doi:10.1039/d2sc06445f

data_1568085
_publ_section_title
;
 Unveiling upsurge of photogenerated ROS: control of intersystem crossing
 through tuning aggregation patterns.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              323
_journal_page_last               330
_journal_paper_doi               10.1039/d2sc06445f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'0.5(C28 H27 N2 O), 0.5(C28 H26 N2 O), C7 H7 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C35 H34.5 N2 O4.5 S'
_chemical_formula_weight         587.20
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.714(12)
_cell_angle_beta                 83.055(8)
_cell_angle_gamma                76.393(7)
_cell_formula_units_Z            4
_cell_length_a                   9.561(6)
_cell_length_b                   10.771(10)
_cell_length_c                   32.42(2)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.189
_cell_measurement_theta_min      2.296
_cell_volume                     3220(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26033
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         0.633
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.6845.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.2812
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3571
_refine_ls_wR_factor_ref         0.4413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4353
_reflns_number_total             13299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06445f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1568084--1568085.cif.'
_cod_original_formula_sum        'C35 H34.50 N2 O4.50 S'
_cod_database_code               1568085
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Free rotating group:
 O9(H9A,H9B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C00B(H00B), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C68(H68), C69(H69), C65(H65), C66(H66), C58(H58), C59(H59),
  C61(H61), C62(H62)
3.d Fitted hexagon refined as free rotating group:
 C68(C69,C64,C65,C66,C67)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C56(H56A,H56B,
 H56C)
;
_shelx_res_checksum              71947
_shelx_hkl_checksum              1167
_olex2_submission_special_instructions 'No special instructions were received'