A pair of strongly reductive and oxidative photocatalysts for the general upcycling of biomass derivatives and plastic wastes.
Cui, Hao; Chen, Xiang; She, Xiong; Su, Wen-Xin; Chen, Shi-Chao; Zhang, Xiao; Chemical science 16 (2025) 16070–16080; doi:10.1039/d5sc03457d

data_1575194
_publ_section_title
;
 A pair of strongly reductive and oxidative photocatalysts for the general
 upcycling of biomass derivatives and plastic wastes.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              16070
_journal_page_last               16080
_journal_paper_doi               10.1039/d5sc03457d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H14 O7 S3, C3 H7 N O'
_chemical_formula_sum            'C29 H21 N O8 S3'
_chemical_formula_weight         607.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-23 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.077(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.7578(10)
_cell_length_c                   10.6226(5)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    299.79(10)
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_cell_measurement_theta_min      3.2260
_cell_volume                     2732.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_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_environment      air
_diffrn_ambient_temperature      299.79(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     81.00 118.00   0.50    0.50    --   35.79-178.00 -60.00   74
  2  \w     85.00 111.00   0.50    1.50    --  106.69-135.00 136.00   52
  3  \w     81.00 108.00   0.50    1.50    --  106.69-111.00   0.00   54
  4  \w     44.00  72.00   0.50    1.50    --  106.69-111.00   0.00   56
  5  \w     50.00  75.00   0.50    1.50    --  106.69-135.00 -43.00   50
  6  \w     31.00  73.00   0.50    1.50    --  106.69 -61.00 -90.00   84
  7  \w    -45.00  30.00   0.50    0.50    --   35.79 -19.00-180.00  150
  8  \w     26.00  51.00   0.50    1.50    --  106.69 -45.00  30.00   50
  9  \w     27.00  53.00   0.50    1.50    --  106.69 -45.00  90.00   52
 10  \w     29.00  54.00   0.50    1.50    --  106.69 -45.00 120.00   50
 11  \w     27.00  52.00   0.50    1.50    --  106.69 -45.00 150.00   50
 12  \w     88.00 132.00   0.50    1.50    --  106.69 111.00 -60.00   88
 13  \w    102.00 127.00   0.50    1.50    --  106.69 135.00-157.00   50
 14  \w    141.00 168.00   0.50    1.50    --  106.69 111.00 -60.00   54
 15  \w     75.00 148.00   0.50    1.50    --  106.69  61.00  30.00  146
 16  \w     40.00 118.00   0.50    0.50    --   35.79  38.00 -90.00  156
 17  \w     -1.00  31.00   0.50    0.50    --   35.79  38.00 -90.00   64
 18  \w     -1.00  46.00   0.50    0.50    --  -35.79  19.00  30.00   94
 19  \w    -99.00 -20.00   0.50    0.50    --  -35.79 135.00  22.00  158
 20  \w    -52.00 -26.00   0.50    0.50    --  -35.79 135.00-157.00   52
 21  \w    -91.00 -29.00   0.50    1.50    -- -104.50  77.00-120.00  124
 22  \w   -113.00 -68.00   0.50    1.50    -- -104.50 135.00-157.00   90
 23  \w   -150.00-104.00   0.50    1.50    -- -104.50 178.00  30.00   92
 24  \w    -70.00 -45.00   0.50    1.50    -- -104.50 178.00  30.00   50
 25  \w    -97.00 -72.00   0.50    1.50    -- -104.50 135.00  22.00   50
 26  \w   -134.00 -84.00   0.50    1.50    -- -104.50 -95.00-120.00  100
 27  \w   -171.00-141.00   0.50    1.50    -- -104.50 -95.00-120.00   60
 28  \w   -166.00 -69.00   0.50    1.50    -- -104.50-135.00 -43.00  194
 29  \w   -121.00 -83.00   0.50    1.50    -- -104.50-111.00   0.00   76
 30  \w   -172.00-131.00   0.50    1.50    -- -104.50-111.00   0.00   82
 31  \w   -121.00 -85.00   0.50    1.50    -- -104.50-135.00 136.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173438000
_diffrn_orient_matrix_UB_12      -0.0811237000
_diffrn_orient_matrix_UB_13      -0.0046774000
_diffrn_orient_matrix_UB_21      -0.1106283000
_diffrn_orient_matrix_UB_22      0.0127725000
_diffrn_orient_matrix_UB_23      -0.0356999000
_diffrn_orient_matrix_UB_31      -0.0086400000
_diffrn_orient_matrix_UB_32      -0.0004998000
_diffrn_orient_matrix_UB_33      -0.1482620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15896
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.163
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0978P)^2^+2.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             5147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03457d2.cif
_cod_data_source_block           cx-1128_auto
_cod_depositor_comments
'Adding full bibliography for 1575193--1575194.cif.'
_cod_database_code               1575194
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.472
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C26(H26), C2(H2), C17(H17), C9(H9), C19(H19), C21(H21),
 C11(H11), C23(H23), C3(H3), C13(H13)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              73165
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.513