Controlled ROS generation in pyridinium-functionalized nanocatalysts for selective photooxidation.
Cui, Jing-Wang; Ma, Shuai; Chen, Yun-Rui; Pan, Jia-Qi; Tan, Bin; Zhang, Jie; Chemical communications (Cambridge, England) 62 (2026) 4122–4126; doi:10.1039/d5cc06709j

data_7135399
_publ_section_title
;
 Controlled ROS generation in pyridinium-functionalized nanocatalysts for
 selective photooxidation.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4122
_journal_page_last               4126
_journal_paper_doi               10.1039/d5cc06709j
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'0.644(C28 H20 Cd Cl N4 O2), 0.356(C28 H20 Cd N5 O5), OH, 4[H2O]'
_chemical_formula_sum            'C28 H29 Cd Cl0.644 N4.356 O8.067'
_chemical_formula_weight         690.889
_chemical_name_systematic        Cd-L-COO
_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'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc2qlkjf
_audit_creation_date             2025-12-16
_audit_creation_method
;
Olex2 1.5-ac7-020a
(compiled 2025.11.13 svn.reb371d55 for OlexSys, GUI svn.r7346)
;
_audit_update_record
;
2026-01-26 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.903(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2171(14)
_cell_length_b                   29.385(3)
_cell_length_c                   11.2508(12)
_cell_measurement_reflns_used    3346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8500
_cell_measurement_theta_min      3.9640
_cell_volume                     2915.6(6)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 1.5-ac7-020a (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-020a (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-ac7-020a (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15914
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9971
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1446.051
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.6061
_refine_diff_density_min         -0.5716
_refine_diff_density_rms         0.1064
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.5689
_refine_ls_goodness_of_fit_ref   1.0240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    87
_refine_ls_number_parameters     581
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     671
_refine_ls_restrained_S_all      0.9558
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+3.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3367
_reflns_number_total             5119
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc06709j2.cif
_cod_data_source_block           Cd-L-COO
_cod_original_cell_volume        2915.6(7)
_cod_original_formula_sum        'C28 H29 Cd1 Cl0.644 N4.356 O8.067'
_cod_database_code               7135399
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N5-O3 = N5-O5
 1.25 with sigma of 0.02
 N5-O4
 1.24 with sigma of 0.02
 Cd1-O12 \\sim Cd1a-O1a
 with sigma of 0.02
 Cd1-O2 \\sim Cd1a-O2a
 with sigma of 0.02
 O12-C28 \\sim O1a-C28a
 with sigma of 0.02
 O2-C28 \\sim O2a-C28a
 with sigma of 0.02
 C23-C24 \\sim C23a-C24a
 with sigma of 0.02
 N4-C21 \\sim N4a-C21a
 with sigma of 0.02
 C24-C25 \\sim C24a-C25a
 with sigma of 0.02
 C25-C26 \\sim C25a-C26a
 with sigma of 0.02
 C21-C22 \\sim C21a-C22a
 with sigma of 0.02
 C22-C23 \\sim C22a-C23a
 with sigma of 0.02
 C25-C28 \\sim C25a-C28a
 with sigma of 0.02
 C22-C27 \\sim C22a-C27a
 with sigma of 0.02
 C26-C27 \\sim C26a-C27a
 with sigma of 0.02
 Cd1-C28 \\sim Cd1a-C28a
 with sigma of 0.04
 O12-O2 \\sim O1a-O2a
 with sigma of 0.04
 O12-C25 \\sim O1a-C25a
 with sigma of 0.04
 O2-C25 \\sim O2a-C25a
 with sigma of 0.04
 C22-C24 \\sim C22a-C24a
 with sigma of 0.04
 C22-C26 \\sim C22a-C26a
 with sigma of 0.04
 C23-C25 \\sim C23a-C25a
 with sigma of 0.04
 C24-C26 \\sim C24a-C26a
 with sigma of 0.04
 C24-C28 \\sim C24a-C28a
 with sigma of 0.04
 C21-C23 \\sim C21a-C23a
 with sigma of 0.04
 C25-C27 \\sim C25a-C27a
 with sigma of 0.04
 C21-C27 \\sim C21a-C27a
 with sigma of 0.04
 C26-C28 \\sim C26a-C28a
 with sigma of 0.04
 N5-O3 \\sim N5-O4 \\sim N5-O5
 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
3. Restrained planarity
 N5, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N5 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O3 \\sim N5 \\sim O4 \\sim O5: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C22, Cd1, O12, O2, Cl1a, C28, C25, C24, C26, C23, C27, C21, N4a, C18a, C19a,
 C17a, C20a, C16a, C8a, C7a, C9a, C6a, C10a, N2a, C5a, C11a, C4a, N1a, C12a,
 N3a, C3a, C1a, C13a, C15a, C2a, C14a
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22a, C1, C2, N1, C3, C5, C4, C6, C7, N2, C8, C10, C9, C16, C11, C17, C20,
 C12, N3, C18, C19, C13, C15, N4, C14, C21a, C23a, C27a, C24a, C26a, C25a, C28a,
  O1a, O2a, Cd1a
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(N1)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(N2)=
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(N3)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(N4)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C23a)=Sof(H23a)=Sof(Cd1a)=Sof(O1a)=Sof(O2a)=
 Sof(C28a)=Sof(C25a)=Sof(C24a)=Sof(H24a)=Sof(C26a)=Sof(H26a)=Sof(C27a)=
 Sof(H27a)=Sof(C22a)=Sof(C21a)=Sof(H21a)=Sof(H21b)=Sof(N5)=Sof(O3)=Sof(O4)=
 Sof(O5)=1-FVAR(1)
 Sof(Cd1)=Sof(O12)=Sof(O2)=Sof(C21)=Sof(H21c)=Sof(H21d)=Sof(C22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(C16a)=Sof(C17a)=Sof(H17a)=Sof(C18a)=Sof(H18a)=Sof(N4a)=Sof(C19a)=
 Sof(H19a)=Sof(C20a)=Sof(H20a)=Sof(C6a)=Sof(C7a)=Sof(H7a)=Sof(C8a)=Sof(C9a)=
 Sof(H9a)=Sof(C10a)=Sof(N2a)=Sof(C11a)=Sof(C12a)=Sof(H12a)=Sof(C13a)=Sof(H13a)=
 Sof(C14a)=Sof(H14a)=Sof(C15a)=Sof(H15a)=Sof(N3a)=Sof(C1a)=Sof(H1a)=Sof(C2a)=
 Sof(H2a)=Sof(C3a)=Sof(H3a)=Sof(C4a)=Sof(H4a)=Sof(C5a)=Sof(N1a)=Sof(Cl1a)=
 FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C21(H21c,H21d), C21a(H21a,H21b)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C23a(H23a), C24a(H24a), C26a(H26a), C27a(H27a), C17a(H17a),
 C18a(H18a), C19a(H19a), C20a(H20a), C7a(H7a), C9a(H9a), C12a(H12a), C13a(H13a),
  C14a(H14a), C15a(H15a), C1a(H1a), C2a(H2a), C3a(H3a), C4a(H4a)
7.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,N1), C6(C7,C8,C9,C10,N2), C11(C12,C13,C14,C15,N3), C16(C17,C18,
 N4,C19,C20), C16a(C17a,C18a,N4a,C19a,C20a), C6a(C7a,C8a,C9a,C10a,N2a),
 C11a(C12a,C13a,C14a,C15a,N3a), C1a(C2a,C3a,C4a,C5a,N1a)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 220 electrons were 
found in a volume of 600\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
6 H2O per Asymmetric Unit which account for 240 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'