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_7135491
_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         'C34 H28 Cd N4 O5 S2'
_chemical_formula_sum            'C34 H28 Cd N4 O5 S2'
_chemical_formula_weight         749.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-20 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7335(11)
_cell_length_b                   20.0531(16)
_cell_length_c                   12.0778(10)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.46
_cell_volume                     3326.2(5)
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9252.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0933P)^2^+6.9140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2762
_reflns_number_total             4120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           1
_cod_database_code               7135491
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C10
 2.27 with sigma of 0.01
 C5A-C1 = C5-C1
 1.46 with sigma of 0.01
 C7-C8
 2.62 with sigma of 0.01
 C6-C7A = C7-C6
 1.45 with sigma of 0.01
 S1A-C7A = S1A-C8A = S1-C8 = S1-C7
 1.82 with sigma of 0.01
 C6A-C5A = C6-C5
 1.34 with sigma of 0.01
 C9-C10 = C7-C10 = C8-C9 = C9A-C8A = C9A-C10A = C7A-C10A
 1.38 with sigma of 0.01
 C6-C10
 2.462 with sigma of 0.01
 C6A-C10A
 2.462 with sigma of 0.01
 C5-C4
 2.5 with sigma of 0.01
 C5-N2
 2.5 with sigma of 0.01
 C5A-C4A
 2.5 with sigma of 0.01
 C5A-N2A
 2.5 with sigma of 0.01
 C6A-C7A
 1.45 with sigma of 0.01
 C1-C5A \\sim C1A-C5A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 C4-C5A \\sim C4A-C5A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5
 with sigma of 0.02
 Cd1-N1 \\sim Cd1-N1A
 with sigma of 0.02
 N1-C4 \\sim N1A-C4A
 with sigma of 0.02
 N1-C3 \\sim N1A-C3A
 with sigma of 0.02
 N2-C1 \\sim N2A-C1A
 with sigma of 0.02
 N2-C2 \\sim N2A-C2A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5
 with sigma of 0.04
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5
 with sigma of 0.04
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 Cd1-C4 \\sim Cd1-C4A
 with sigma of 0.04
 Cd1-C3 \\sim Cd1-C3A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-C3 \\sim N2A-C3A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.04
 C11-C17 \\sim C11A-C17
 with sigma of 0.02
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C17-C16 \\sim C17-C16A
 with sigma of 0.04
 C17-C12 \\sim C17-C12A
 with sigma of 0.04
 C16-C12 \\sim C16A-C12A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
3. Restrained planarity
 C9, C8, S1, C7, C10
 with sigma of 0.002
 S1A, C7A, C10A, C9A, C8A
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) = Uanis(C5A)
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(S1A) = Uanis(S1)
Uanis(C8) = Uanis(C9A)
Uanis(C9) = Uanis(C8A)
Uanis(C10) = Uanis(C10A)
Uanis(C4) = Uanis(C4A)
Uanis(N1) = Uanis(N1A)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
Uanis(N2) = Uanis(N2A)
Uanis(C1) = Uanis(C1A)
Uanis(C11A) = Uanis(C11)
Uanis(C16A) = Uanis(C16)
Uanis(C15A) = Uanis(C15)
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
5. Others
 Sof(C7)=Sof(S1)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C1A)=Sof(C4A)=Sof(H4A)=Sof(N1A)=Sof(C3A)=
 Sof(H3AA)=Sof(C2A)=Sof(H2A)=Sof(N2A)=1-FVAR(1)
 Sof(S1A)=Sof(C10A)=Sof(H10A)=Sof(C1)=Sof(C4)=Sof(H4)=Sof(N1)=Sof(C3)=Sof(H3)=
 Sof(C2)=Sof(H2)=Sof(N2)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C6)=Sof(H6)=Sof(C5)=
 Sof(H5)=Sof(C9A)=Sof(H9A)=FVAR(1)
 Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(2)
 Sof(C11)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(H12)=FVAR(2)
 Fixed Sof: H3A(0.5) H3B(0.5)
6.a Riding coordinates:
 O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C4(H4), C3(H3),
 C2(H2), C8A(H8A), C6(H6), C5(H5), C9A(H9A), C8(H8), C9(H9), C10(H10), C6A(H6A),
  C5A(H5A), C4A(H4A), C3A(H3AA), C2A(H2A), C16A(H16A), C15A(H15A), C14A(H14A),
 C13A(H13A), C12A(H12A)
6.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C1(C4,N1,C3,C2,N2), C1A(C4A,N1A,C3A,C2A,N2A),
 C11A(C16A,C15A,C14A,C13A,C12A)
;
_shelx_res_checksum              1781
_olex2_submission_special_instructions 'No special instructions were received'