Macrocycle formation-mediated augmentation in reactive oxygen species production.
Liu, Ao; Xin, Youtao; Zhu, Yong-Kang; Jin, Yuan-Hang; Yang, Yue; Chen, Hongzhu; Li, Meng-Hao; Lou, Xin-Yue; Wang, Xin; Gao, Hui; Yang, Ying-Wei; Chemical science 16 (2025) 20968–20977; doi:10.1039/d5sc06637a

data_1575937
_publ_section_title
;
 Macrocycle formation-mediated augmentation in reactive oxygen species
 production.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              20968
_journal_page_last               20977
_journal_paper_doi               10.1039/d5sc06637a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C H2 Cl2), C74 H68 O8'
_chemical_formula_sum            'C76 H72 Cl4 O8'
_chemical_formula_weight         1255.13
_chemical_name_systematic        c
_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             2024-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.784(3)
_cell_angle_beta                 109.902(3)
_cell_angle_gamma                105.913(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0370(9)
_cell_length_b                   11.0772(10)
_cell_length_c                   15.1240(13)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.61
_cell_volume                     1599.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.998
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.9428.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0711P)^2^+1.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4625
_reflns_number_total             6303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06637a2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 1575936--1575938.cif.'
_cod_database_code               1575937
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C46(H46A,H46B), C47(H47A,H47B), C75(H75A,H75B)
1.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C56(H56), C57(H57), C39(H39), C50(H50), C59(H59), C52(H52),
 C42(H42), C49(H49), C69(H69), C72(H72), C64(H64), C53(H53), C60(H60), C63(H63),
  C61(H61)
1.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C74(H74A,H74B,H74C), C73(H73A,H73B,
 H73C)
;
_shelx_res_checksum              93370
_olex2_submission_special_instructions 'No special instructions were received'