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_7135489
_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                 99.623(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9359(12)
_cell_length_b                   34.849(5)
_cell_length_c                   23.558(3)
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.38
_cell_volume                     7232.9(17)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.498
_diffrn_reflns_theta_max         23.498
_diffrn_reflns_theta_min         1.054
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         10663
_refine_ls_number_restraints     1399
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0861P)^2^+10.6081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6191
_reflns_number_total             10663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           3a
_cod_original_cell_volume        7233.2(17)
_cod_database_code               7135489
_shelx_shelxl_version_number     2018/3
_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
 C67-F18
 2.34 with sigma of 0.01
 C65-F18
 2.34 with sigma of 0.01
 F20-F19
 2.69 with sigma of 0.01
 F19-F18
 2.69 with sigma of 0.01
 F17-F18
 2.69 with sigma of 0.01
 F16-F17
 2.69 with sigma of 0.01
 C63-C62 = C63A-C62
 1.51 with sigma of 0.01
 S3-C27 = S2-C17 = S4-C37 = S1-C7
 1.73 with sigma of 0.01
 S3A-C27A = S2A-C17A = S4A-C37A = S1A-C7A
 1.73 with sigma of 0.01
 S1A-C8A
 2.55 with sigma of 0.01
 S3A-C28A
 2.55 with sigma of 0.01
 S2A-C18A
 2.55 with sigma of 0.01
 S4A-C38A
 2.55 with sigma of 0.01
 S3-C28
 2.55 with sigma of 0.01
 C29-S3
 2.54 with sigma of 0.001
 C27A-C26 = C27-C26 = C37A-C36 = C37-C36 = C7A-C6 = C7-C6 = C17A-C16 = C17-C16
 1.43 with sigma of 0.01
 C42-C41 = C42A-C41A
 1.48 with sigma of 0.01
 F1A-C43A = F2A-C44A = F3A-C45A = F4A-C46A = F5A-C47A
 1.33 with sigma of 0.01
 O2A-C41A
 1.21 with sigma of 0.01
 O1A-C41A
 1.28 with sigma of 0.01
 Cd1-O2A = Cd1-O2
 2.22 with sigma of 0.01
 F6A-C50A = F7A-C51A = F8A-C52A = F9A-C53A = F10A-C54A
 1.33 with sigma of 0.01
 F4-C46 = F3-C45 = F5-C47 = F2-C44 = F1-C43 = F9-C53 = F10-C54 = F8-C52 = F7-
 C51 = F6-C50 = F11-C57 = F12-C58 = F13-C59 = F14-C60 = F15-C61 = F20-C68 = F16-
 C64 = F18-C66 = F17-C65 = F19-C67
 1.34 with sigma of 0.01
 F11A-C57A = F12A-C58A = F13A-C59A = F14A-C60A = F15A-C61A
 1.33 with sigma of 0.01
 C29-C28 = C19-C18 = C39-C38 = C9-C8
 1.4 with sigma of 0.01
 S3-C30 = S2-C20 = S4-C40 = S1-C10
 1.67 with sigma of 0.01
 C29-C30 = C27-C28 = C19-C20 = C18-C17 = C37-C38 = C40-C39 = C7-C8 = C9-C10
 1.36 with sigma of 0.01
 S3A-C30A = S2A-C20A = S4A-C40A = S1A-C10A
 1.67 with sigma of 0.01
 C8-C10
 2.45 with sigma of 0.01
 C29A-C28A = C19A-C18A = C39A-C38A = C9A-C8A
 1.4 with sigma of 0.01
 C29A-C30A = C27A-C28A = C19A-C20A = C18A-C17A = C37A-C38A = C40A-C39A = C7A-
 C8A = C9A-C10A
 1.36 with sigma of 0.01
 S1A-C9A
 2.54 with sigma of 0.01
 F10-C54 = F9-C53
 1.34 with sigma of 0.01
 C7-C10
 2.51 with sigma of 0.01
 C7A-C10A
 2.51 with sigma of 0.01
 C37-C40
 2.51 with sigma of 0.01
 C37A-C40A
 2.51 with sigma of 0.01
 C49A-C48A = C49-C48
 1.53 with sigma of 0.02
 O7-O8 = O3-O4
 2.23 with sigma of 0.02
 O4A-O3A
 2.23 with sigma of 0.02
3. Restrained planarity
 S2, C17, C18, C19, C20
 with sigma of 0.01
 S3, C27, C28, C29, C30
 with sigma of 0.01
 S4, C37, C38, C39, C40
 with sigma of 0.01
 S2A, C17A, C18A, C19A, C20A
 with sigma of 0.01
 S3A, C27A, C28A, C29A, C30A
 with sigma of 0.01
 S4A, C37A, C38A, C39A, C40A
 with sigma of 0.01
 O2A, C41A, O1A, C42A
 with sigma of 0.01
 S1, C7, C8, C9, C10
 with sigma of 0.01
 S1A, C7A, C8A, C9A, C10A
 with sigma of 0.01
 F10, F9, C53, C54, C49, C50, C51
 with sigma of 0.01
 O3, C48, O4, C49
 with sigma of 0.01
 O3A, O4A, C48A, C49A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
S2 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim S2A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S4 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim S4A \\sim C38A \\sim C39A
\\sim C40A \\sim C37A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
S3 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C28A \\sim C27A \\sim S3A
\\sim C30A \\sim C29A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim C63 \\sim C68 \\sim C67 \\sim
C66 \\sim C65 \\sim C64 \\sim F16A \\sim F17A \\sim F18A \\sim F19A \\sim F20A
\\sim C67A \\sim C66A \\sim C65A \\sim C64A \\sim C63A \\sim C68A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C7A \\sim C8A \\sim C9A \\sim
C10A \\sim S1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq,
Uanis(F19A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C68A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(S3A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(S3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) = Uanis(C48A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(F16A) = Uanis(F16)
Uanis(F17A) = Uanis(F17)
Uanis(F18A) = Uanis(F18)
Uanis(F19A) = Uanis(F19)
Uanis(F20) = Uanis(F20A)
Uanis(C64A) = Uanis(C64)
Uanis(C65A) = Uanis(C65)
Uanis(C66A) = Uanis(C66)
Uanis(C67) = Uanis(C67A)
Uanis(C68) = Uanis(C68A)
Uanis(C63A) = Uanis(C63)
Uanis(C8) = Uanis(C8A)
Uanis(S1A) = Uanis(S1)
Uanis(C7A) = Uanis(C7)
Uanis(S4A) = Uanis(S4)
Uanis(C38A) = Uanis(C38)
Uanis(C37A) = Uanis(C37)
Uanis(C39A) = Uanis(C39)
Uanis(C40) = Uanis(C40A)
Uanis(S2A) = Uanis(S2)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C19) = Uanis(C19A)
Uanis(C20A) = Uanis(C20)
Uanis(S3A) = Uanis(S3)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C30A) = Uanis(C30)
Uanis(C29A) = Uanis(C29)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46A) = Uanis(C46)
Uanis(C47A) = Uanis(C47)
Uanis(C42) = Uanis(C42A)
Uanis(C41A) = Uanis(C41)
Uanis(O2) = Uanis(O2A)
Uanis(O1A) = Uanis(O1)
Uanis(F1A) = Uanis(F1)
Uanis(F2A) = Uanis(F2)
Uanis(F3) = Uanis(F3A)
Uanis(F4A) = Uanis(F4)
Uanis(F5A) = Uanis(F5)
Uanis(F6A) = Uanis(F6)
Uanis(F7A) = Uanis(F7)
Uanis(F8) = Uanis(F8A)
Uanis(F9A) = Uanis(F9)
Uanis(F10A) = Uanis(F10)
Uanis(C49) = Uanis(C49A)
Uanis(C54A) = Uanis(C54)
Uanis(C53A) = Uanis(C53)
Uanis(C52) = Uanis(C52A)
Uanis(C51A) = Uanis(C51)
Uanis(C50A) = Uanis(C50)
Uanis(F15A) = Uanis(F15)
Uanis(F14A) = Uanis(F14)
Uanis(F13A) = Uanis(F13)
Uanis(F12) = Uanis(F12A)
Uanis(C56) = Uanis(C56A)
Uanis(C57) = Uanis(C57A)
Uanis(C58) = Uanis(C58A)
Uanis(C59A) = Uanis(C59)
Uanis(C60A) = Uanis(C60)
Uanis(C61A) = Uanis(C61)
Uanis(F11A) = Uanis(F11)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
5. Others
 Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(F20A)=Sof(C67A)=Sof(C66A)=
 Sof(C65A)=Sof(C64A)=Sof(C63A)=Sof(C68A)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(C63)=Sof(C68)=Sof(C67)=
 Sof(C66)=Sof(C65)=Sof(C64)=FVAR(1)
 Sof(H6b)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9Aa)=Sof(C10A)=Sof(H10c)=
 Sof(S1A)=1-FVAR(2)
 Sof(S1)=Sof(H6a)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 FVAR(2)
 Sof(H36a)=Sof(S4A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C37A)=1-FVAR(3)
 Sof(S4)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=FVAR(3)
 Sof(H26a)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(S3A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=1-FVAR(4)
 Sof(S3)=Sof(H26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=FVAR(4)
 Sof(H16a)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(S2A)=1-FVAR(5)
 Sof(S2)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=FVAR(5)
 Sof(O2A)=Sof(C41A)=Sof(O1A)=Sof(C42A)=Sof(C47A)=Sof(C46A)=Sof(C45A)=Sof(C44A)=
 Sof(C43A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(6)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(O1)=Sof(O2)=Sof(C41)=Sof(C42)=
 Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=FVAR(6)
 Sof(O3A)=Sof(C48A)=Sof(O4A)=Sof(F6A)=Sof(C49A)=Sof(C54A)=Sof(C53A)=Sof(C52A)=
 Sof(C51A)=Sof(C50A)=Sof(F10A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(7)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(O3)=Sof(O4)=Sof(C48)=Sof(C49)=
 Sof(C54)=Sof(C53)=Sof(C52)=Sof(C51)=Sof(C50)=FVAR(7)
 Sof(C61A)=Sof(C60A)=Sof(C59A)=Sof(C58A)=Sof(C57A)=Sof(C56A)=Sof(F11A)=
 Sof(F15A)=Sof(F14A)=Sof(F13A)=Sof(F12A)=1-FVAR(8)
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(C56)=Sof(C57)=Sof(C58)=
 Sof(C59)=Sof(C60)=Sof(C61)=FVAR(8)
6.a Riding coordinates:
 O10(H10a,H10b)
6.b Rotating group:
 O9(H9a,H9b)
6.c Ternary CH refined with riding coordinates:
 C5(H5), C6(H6a), C6(H6b), C15(H15), C16(H16), C16(H16a), C25(H25), C26(H26),
 C26(H26a), C35(H35), C36(H36), C36(H36a)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C38(H38), C39(H39),
 C40(H40), C8A(H8A), C9A(H9Aa), C10A(H10c), C38A(H38A), C39A(H39A), C40A(H40A),
 C28A(H28A), C30A(H30A), C29A(H29A), C18A(H18A), C19A(H19A), C20A(H20A)
6.e Fitted hexagon refined as free rotating group:
 C49(C54,C53,C52,C51,C50), C63(C68,C67,C66,C65,C64), C67A(C66A,C65A,C64A,C63A,
 C68A), C42A(C47A,C46A,C45A,C44A,C43A), C49A(C54A,C53A,C52A,C51A,C50A),
 C61A(C60A,C59A,C58A,C57A,C56A)
;
_shelx_res_checksum              5641
_olex2_submission_special_instructions 'No special instructions were received'