Photosalient Cd(II) complexes by visible-light-driven single-crystal-to-single-crystal [2+2] stereoselective cycloaddition.
Song, Wei-Chao; Niu, Zi-Yi; Ding, Bo; Wang, Xiu-Guang; Yang, En-Cui; Chemical communications (Cambridge, England) 62 (2026) 2589–2593; doi:10.1039/d5cc05819h

data_7135490
_publ_section_title
;
 Photosalient Cd(II) complexes by visible-light-driven
 single-crystal-to-single-crystal [2+2] stereoselective cycloaddition.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2589
_journal_page_last               2593
_journal_paper_doi               10.1039/d5cc05819h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_sum            'C68 H36 Cd2 F20 N8 O10 S4'
_chemical_formula_weight         1858.09
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.148(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.41379(16)
_cell_length_b                   36.0269(7)
_cell_length_c                   23.0429(5)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7570
_cell_measurement_theta_min      2.2370
_cell_volume                     6956.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -66.00 -22.00   1.00    4.43    --  -41.42 125.00-150.00   44
  2  \w    -88.00 -19.00   1.00    4.43    --  -41.42 -38.00   0.00   69
  3  \w    -83.00 -23.00   1.00    4.43    --  -41.42 -38.00 -60.00   60
  4  \w     38.00  74.00   1.00    4.43    --   41.42-125.00-180.00   36
  5  \w    110.00 177.00   1.00   15.73    --  105.20  77.00   0.00   67
  6  \w     53.00  79.00   1.00   15.73    --  105.20 -94.00 150.00   26
  7  \w    124.00 151.00   1.00   15.73    --  105.20  77.00-180.00   27
  8  \w     35.00 116.00   1.00   15.73    --  105.20 -45.00  60.00   81
  9  \w     23.00 105.00   1.00   15.73    --  105.20 -94.00  90.00   82
 10  \w     37.00  95.00   1.00   15.73    --  105.20-125.00-120.00   58
 11  \w    105.00 166.00   1.00   15.73    --  105.20  77.00  90.00   61
 12  \w    106.00 162.00   1.00   15.73    --  105.20  77.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0568966000
_diffrn_orient_matrix_UB_12      -0.0298808000
_diffrn_orient_matrix_UB_13      0.0449807000
_diffrn_orient_matrix_UB_21      0.0220543000
_diffrn_orient_matrix_UB_22      0.0299822000
_diffrn_orient_matrix_UB_23      0.0477196000
_diffrn_orient_matrix_UB_31      -0.1734128000
_diffrn_orient_matrix_UB_32      -0.0060151000
_diffrn_orient_matrix_UB_33      0.0144093000
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26812
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+11.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9611
_reflns_number_total             12337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           3
_cod_database_code               7135490
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.483
_shelx_estimated_absorpt_t_min   0.331
_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 O(H,H) groups
2. Restrained distances
 S2-C17
 1.73 with sigma of 0.01
 C5A-C2A = C5-C2
 1.45 with sigma of 0.1
 S1-C10 = S3-C30 = S4-C40
 1.67 with sigma of 0.01
 S2-C20
 1.67 with sigma of 0.01
 S1A-C7A
 1.73 with sigma of 0.01
 S1A-C10A
 1.67 with sigma of 0.01
 C20-C19 = C18-C17
 1.36 with sigma of 0.01
 C19-C18
 1.4 with sigma of 0.01
 C8A-C7A = C9A-C10A
 1.36 with sigma of 0.01
 C9A-C8A
 1.4 with sigma of 0.01
 C27A-C26 = C27-C26
 1.43 with sigma of 0.01
 S4-C37 = S1-C7 = S3-C27
 1.73 with sigma of 0.01
 C9-C10 = C8-C7 = C38-C37 = C40-C39 = C30-C29 = C28-C27
 1.36 with sigma of 0.01
 S3A-C27A
 1.73 with sigma of 0.01
 C29-C28 = C39-C38 = C9-C8
 1.4 with sigma of 0.01
 S3A-C30A
 1.67 with sigma of 0.01
 C7A-C6A = C7-C6 = C37-C36 = C17-C16 = C27-C26
 1.43 with sigma of 0.01
 C28A-C27A = C30A-C29A
 1.36 with sigma of 0.01
 C29A-C28A
 1.4 with sigma of 0.01
 S3A-C28A
 2.55 with sigma of 0.001
 S3A-C29A
 2.54 with sigma of 0.001
 C17A-C16 = C17-C16
 1.43 with sigma of 0.01
 S2A-C17A
 1.73 with sigma of 0.01
 S2A-C20A
 1.67 with sigma of 0.01
 C20A-C19A = C18A-C17A
 1.36 with sigma of 0.01
 C19A-C18A
 1.4 with sigma of 0.01
 S4A-C40A
 1.67 with sigma of 0.01
 C39A-S4A
 2.54 with sigma of 0.01
 S4A-C37A
 1.73 with sigma of 0.01
 C40A-C39A = C38A-C37A
 1.36 with sigma of 0.01
 C39A-C38A
 1.4 with sigma of 0.01
 C37A-C36 = C37-C36
 1.43 with sigma of 0.01
 S4A-C38A
 2.55 with sigma of 0.01
 N2A-C5A
 2.47 with sigma of 0.01
 C5A-C1A
 2.47 with sigma of 0.01
 C1-C5
 2.47 with sigma of 0.01
 C5-N2
 2.47 with sigma of 0.01
3. Restrained planarity
 S3A, C27A, C28A, C29A, C30A
 with sigma of 0.001
 S4A, C37A, C38A, C39A, C40A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
S1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim S1A \\sim C7A \\sim C8A \\sim C9A
\\sim C10A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S3 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim S3A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
S4 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.002 within 2A
C2A \\sim N2A \\sim C3A \\sim C4A \\sim N1A \\sim C1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) = Uanis(C2A)
Uanis(C1) = Uanis(C1A)
Uanis(N1) = Uanis(N1A)
Uanis(C4A) = Uanis(C4)
Uanis(C3A) = Uanis(C3)
Uanis(N2A) = Uanis(N2)
Uanis(C5A) = Uanis(C5)
Uanis(C6) = Uanis(C6A)
Uanis(S1) = Uanis(C8A)
Uanis(C7) = Uanis(C7A)
Uanis(C10) = Uanis(C9A)
Uanis(C9) = Uanis(C10A)
Uanis(C8) = Uanis(S1A)
Uanis(C30) = Uanis(C29A)
Uanis(C29) = Uanis(C30A)
Uanis(C28) = Uanis(S3A)
Uanis(S3) = Uanis(C28A)
Uanis(C27) = Uanis(C27A)
Uanis(S2) = Uanis(C18A)
Uanis(C20) = Uanis(C19A)
Uanis(C19) = Uanis(C20A)
Uanis(C18) = Uanis(S2A)
Uanis(C17) = Uanis(C17A)
Uanis(C40) = Uanis(C39A)
Uanis(C39) = Uanis(C40A)
Uanis(C28) = Uanis(C28A)
Uanis(S3A) = Uanis(S3)
Uanis(C37) = Uanis(C37A)
Uanis(S4) = Uanis(C38A)
Uanis(C38) = Uanis(S4A)
5. Others
 Sof(S1A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9Aa)=Sof(C10A)=Sof(H10c)=Sof(C2A)=Sof(C1A)=Sof(H1A)=Sof(N1A)=
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(N2A)=1-FVAR(1)
 Sof(C2)=Sof(C1)=Sof(H1)=Sof(N1)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(N2)=
 Sof(S1)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(H26a)=Sof(S3A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=1-FVAR(2)
 Sof(H26)=Sof(S3)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=FVAR(2)
 Sof(H16a)=Sof(S2A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=1-FVAR(3)
 Sof(H16)=Sof(S2)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=FVAR(3)
 Sof(H36a)=Sof(S4A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=1-FVAR(4)
 Sof(H36)=Sof(S4)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=FVAR(4)
6.a Riding coordinates:
 O9(H9a,H9b), O10(H10a,H10b)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C16(H16a), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C26(H26a),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C36(H36a), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C18(H18), C19(H19), C20(H20), C28(H28), C29(H29),
 C30(H30), C38(H38), C39(H39), C40(H40), C5A(H5A), C6A(H6A), C8A(H8A),
 C9A(H9Aa), C10A(H10c), C18A(H18A), C19A(H19A), C20A(H20A), C28A(H28A),
 C29A(H29A), C30A(H30A), C38A(H38A), C39A(H39A), C40A(H40A), C1A(H1A), C4A(H4A),
  C3A(H3A)
6.c Fitted hexagon refined as free rotating group:
 C2(C1,N1,C4,C3,N2), C2A(C1A,N1A,C4A,C3A,N2A)
;
_shelx_res_checksum              77264
_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 8.649
_oxdiff_exptl_absorpt_empirical_full_min 0.635