A cucurbit[8]uril-triggered ionic photosensitizer in solution and solid states: selective control of <sup>1</sup>O<sub>2</sub> and O<sub>2</sub>˙<sup>-</sup> generation.
Nie, Haigen; Tan, Jiao; Luo, Yi; Ni, Xin-Long; Chemical science 17 (2026) 4137–4144; doi:10.1039/d5sc06904a

data_1576671
_publ_section_title
;
 A cucurbit[8]uril-triggered ionic photosensitizer in solution and solid
 states: selective control of <sup>1</sup>O<sub>2</sub> and
 O<sub>2</sub>&#x2d9;<sup>-</sup> generation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4137
_journal_page_last               4144
_journal_paper_doi               10.1039/d5sc06904a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C26 H16 I2 N4 S2, 3(C24 H24 N16 O8), Cl'
_chemical_formula_sum            'C98 H88 Cl I2 N52 O24 S2'
_chemical_formula_weight         2731.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3550(4)
_cell_length_b                   27.2455(6)
_cell_length_c                   34.3754(7)
_cell_measurement_reflns_used    12882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.8730
_cell_measurement_theta_min      2.6000
_cell_volume                     16941.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -26.00   0.00   1.00    5.00    --  -34.73  57.00 -30.00   26
  2  \w     25.00  61.00   1.00    5.00    --   34.73-125.00-120.00   36
  3  \w    -35.00 102.00   1.00    5.00    --   34.73   0.00 150.00  137
  4  \w     56.00 101.00   1.00    5.00    --   34.73  57.00 150.00   45
  5  \w     18.00  51.00   1.00    5.00    --   34.73  57.00 150.00   33
  6  \w     26.00  84.00   1.00    5.00    --   34.73-125.00 -30.00   58
  7  \w     64.00 111.00   1.00   35.00    --  105.88-111.00 -60.00   47
  8  \w     38.00 100.00   1.00   35.00    --  105.88 -94.00 150.00   62
  9  \w     93.00 164.00   1.00   35.00    --  105.88  61.00  30.00   71
 10  \w     73.00 116.00   1.00   35.00    --  105.88-111.00  60.00   43
 11  \w     82.00 107.00   1.00   35.00    --  105.88 -94.00-180.00   25
 12  \w    106.00 172.00   1.00   35.00    --  105.88  61.00 150.00   66
 13  \w     48.00 117.00   1.00   35.00    --  105.88 -45.00-150.00   69
 14  \w    112.00 168.00   1.00   35.00    --  105.88  61.00 -90.00   56
 15  \w     81.00 172.00   1.00   35.00    --  105.88  77.00 -30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565329000
_diffrn_orient_matrix_UB_12      0.0420314000
_diffrn_orient_matrix_UB_13      0.0087599000
_diffrn_orient_matrix_UB_21      -0.0405448000
_diffrn_orient_matrix_UB_22      0.0285113000
_diffrn_orient_matrix_UB_23      -0.0359930000
_diffrn_orient_matrix_UB_31      -0.0490850000
_diffrn_orient_matrix_UB_32      0.0248802000
_diffrn_orient_matrix_UB_33      0.0263899000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            65023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             5548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1667
_refine_ls_number_reflns         29879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0754
_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^)+(0.1101P)^2^+11.5430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19769
_reflns_number_total             29879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06904a2.cif
_cod_data_source_block           exp_3337_sq
_cod_database_code               1576671
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H200 N32 O16 I1'
_shelx_estimated_absorpt_t_max   0.700
_shelx_estimated_absorpt_t_min   0.392
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(I002)=Sof(S004)=Sof(S006)=Sof(I10)=Sof(N77)=Sof(N0)=1-FVAR(1)
 Sof(I001)=Sof(S007)=Sof(S008)=Sof(I2)=Sof(N58)=Sof(N0AA)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C02L(H02L), C02U(H02U), C02W(H02W), C02Y(H02Y), C030(H030), C031(H031),
 C03C(H03K), C03H(H03H), C03J(H03J), C03M(H03P), C03N(H03N), C03O(H03O),
 C03W(H03W), C043(H043), C044(H044), C047(H047), C049(H049), C04C(H04C),
 C04L(H04L), C04N(H04N), C04P(H04P), C04W(H04W), C058(H058), C05D(H05O)
3.b Secondary CH2 refined with riding coordinates:
 C037(H03E,H03F), C03B(H03G,H03I), C03D(H03A,H03B), C03I(H03L,H03M), C03P(H03Q,
 H03R), C03Q(H03S,H03T), C03R(H03U,H03V), C03X(H03X,H03Y), C03Z(H03C,H03D),
 C040(H04S,H04T), C041(H04A,H04B), C04I(H04D,H04E), C04K(H04F,H04G), C04Q(H04H,
 H04I), C04R(H04J,H04K), C04S(H04M,H04O), C04X(H04Q,H04R), C050(H05A,H05B),
 C051(H05C,H05D), C054(H05E,H05F), C055(H05G,H05H), C059(H05I,H05J), C05A(H05K,
 H05L), C05C(H05M,H05N)
3.c Aromatic/amide H refined with riding coordinates:
 C04E(H04U), C04F(H04V), C04O(H04X), C04T(H04Y), C052(H052), C056(H056),
 C05G(H05P), C05I(H05Q), C05J(H05R), C05K(H05S), C05L(H05T), C05N(H05U),
 C05O(H05V), C05P(H05W), C05S(H05X), C05T(H05Y)
;
_shelx_res_checksum              17919
_shelx_hkl_checksum              6844
_shelx_fab_checksum              87855
_platon_squeeze_void_probe_radius 1.20
_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 2.559
_oxdiff_exptl_absorpt_empirical_full_min 0.550