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_1568084
_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         'C54 H48 N4 O, 2(C7 H7 O3 S), C H4 O, H2 O'
_chemical_formula_sum            'C68 H62 N4 O7 S2'
_chemical_formula_weight         1111.33
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-08 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.789(3)
_cell_angle_beta                 81.573(3)
_cell_angle_gamma                89.490(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0104(4)
_cell_length_b                   13.7067(5)
_cell_length_c                   24.3591(9)
_cell_measurement_reflns_used    13898
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.97
_cell_volume                     2963.6(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      '1715 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21130
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1246
_reflns_d_resolution_high        0.827
_reflns_d_resolution_low         4.720
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              8
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -7
_reflns_limit_l_max              29
_reflns_number_gt                7103
_reflns_number_total             7547
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d2sc06445f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568084--1568085.cif.'
_cod_database_code               1568084
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.784
_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
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
 C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C10(H10), C11(H11), C13(H13), C14(H14), C3(H3),
 C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24375
_shelx_hkl_checksum              70551
_shelx_fab_checksum              47202
_olex2_submission_special_instructions 'No special instructions were received'