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_1576672
_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, Cl, 3(C24 H24 N16 O8), 2(C H2 O)'
_chemical_formula_sum            'C100 H92 Cl I2 N52 O26 S2'
_chemical_formula_weight         2791.62
_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   mixed
_audit_creation_date             2025-06-14
_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                 101.584(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2818(8)
_cell_length_b                   27.2752(10)
_cell_length_c                   34.8195(10)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.8300
_cell_measurement_theta_min      2.9340
_cell_volume                     17008.7(11)
_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_temperature      100.0
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     27.00  84.00   1.00    4.00    --   34.73  57.00 -30.00   57
  2  \w    -32.00   3.00   1.00    4.00    --   34.73 -77.00 -30.00   35
  3  \w     64.00  92.00   1.00    4.00    --   34.73-132.00  82.00   28
  4  \w      8.00  88.00   1.00    4.00    --   34.73  19.00 -60.00   80
  5  \w      9.00  73.00   1.00    4.00    --   34.73 -99.00-180.00   64
  6  \w     22.00  59.00   1.00    4.00    --   34.73 -77.00 -30.00   37
  7  \w     18.00  73.00   1.00    4.00    --   34.73  57.00  90.00   55
  8  \w     71.00 108.00   1.00   16.00    --  106.50 -45.00  90.00   37
  9  \w     38.00 122.00   1.00   16.00    --  106.50 -45.00-120.00   84
 10  \w     89.00 172.00   1.00   16.00    --  106.50  61.00-150.00   83
 11  \w     59.00 123.00   1.00   16.00    --  106.50 178.00 120.00   64
 12  \w     78.00 113.00   1.00   16.00    --  106.50-111.00 150.00   35
 13  \w     54.00 109.00   1.00   16.00    --  106.50 -94.00 -30.00   55
 14  \w     56.00 132.00   1.00   16.00    --  106.50 -77.00-180.00   76
 15  \w     89.00 173.00   1.00   16.00    --  106.50  61.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            65632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46776
_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    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             5676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1703
_refine_ls_number_reflns         30035
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15590
_reflns_number_total             30035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06904a2.cif
_cod_data_source_block           exp_4438_sq_sq_sq
_cod_database_code               1576672
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.700
_shelx_estimated_absorpt_t_min   0.513
_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 I(H,H,H,H) groups
2. Restrained distances
 C20-O05X
 1.2 with sigma of 0.01
 C20-O05X = C02J-O02K
 1.26 with sigma of 0.01
 C02J-O02K
 1.2 with sigma of 0.01
 C02J-H02I = C02J-H02H
 0.86 with sigma of 0.01
 C20-H20B = C20-H20A
 0.86 with sigma of 0.01
 O02K-H02I
 2.08 with sigma of 0.01
 H02H-O02K
 1.65 with sigma of 0.01
 H02I-H02H
 1.69 with sigma of 0.01
 H02H-H02I
 1.28 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O02K) \\sim Ueq, Uanis(C02J) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O05X) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(S006)=Sof(S009)=Sof(I15)=Sof(I18)=Sof(N6)=Sof(N0)=1-FVAR(1)
 Sof(I001)=Sof(I02)=Sof(S003)=Sof(S004)=Sof(N1)=Sof(N2)=FVAR(1)
5.a Riding coordinates:
 I18(H20A), I18(H20B), I18(H02H), I18(H02I)
5.b Ternary CH refined with riding coordinates:
 C025(H025), C02D(H02D), C02E(H02E), C02G(H02G), C02L(H02L), C02V(H02V),
 C02Y(H02Y), C032(H032), C035(H035), C037(H037), C03I(H03I), C03K(H03K),
 C03T(H03T), C03U(H03U), C03X(H03X), C045(H045), C04H(H04I), C04K(H04K),
 C04S(H04S), C04W(H04W), C051(H051), C053(H053), C05A(H05E), C05B(H05F)
5.c Secondary CH2 refined with riding coordinates:
 C02I(H02A,H02B), C02T(H02C,H02F), C030(H03M,H03N), C034(H03O,H03P), C03B(H03Q,
 H03R), C03D(H03S,H03V), C03F(H03W,H03Y), C03J(H03A,H03B), C03P(H03C,H03D),
 C03S(H03E,H03F), C03V(H03G,H03H), C03Z(H03J,H03L), C041(H04A,H04B), C049(H04C,
 H04D), C04E(H04E,H04F), C04G(H04G,H04H), C04L(H04Q,H04R), C04M(H04J,H04L),
 C04Q(H04M,H04N), C04X(H04O,H04P), C054(H05A,H05B), C059(H05C,H05D), C05D(H05G,
 H05H), C05F(H05I,H05J)
5.d Aromatic/amide H refined with riding coordinates:
 C03Y(H03Z), C04A(H04T), C04O(H04U), C04U(H04V), C04V(H04X), C04Z(H04Z),
 C055(H055), C056(H056), C05C(H05K), C05E(H05L), C05J(H05M), C05K(H05N),
 C05L(H05O), C05M(H05P), C05R(H05R), C6(H6)
;
_shelx_res_checksum              49217
_shelx_hkl_checksum              726
_shelx_fab_checksum              85972
_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
;