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_7135488
_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                   20.5528(10)
_cell_length_b                   14.0960(4)
_cell_length_c                   11.5518(3)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1160
_cell_measurement_theta_min      3.7610
_cell_volume                     3346.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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   -114.00 -20.00   1.00    5.90    --  -41.61 -57.00  60.00   94
  2  \w     -3.00  53.00   1.00    5.90    --   41.61 -77.00-120.00   56
  3  \w     41.00 111.00   1.00   23.59    --  105.20-125.00   0.00   70
  4  \w    134.00 174.00   1.00   23.59    --  105.20 125.00 120.00   40
  5  \w     29.00  68.00   1.00   23.59    --  105.20 -94.00  60.00   39
  6  \w     54.00 173.00   1.00   23.59    --  105.20  15.00   0.00  119
;
_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      -0.0676222000
_diffrn_orient_matrix_UB_12      0.0470464000
_diffrn_orient_matrix_UB_13      -0.0054022000
_diffrn_orient_matrix_UB_21      -0.0315964000
_diffrn_orient_matrix_UB_22      -0.0979372000
_diffrn_orient_matrix_UB_23      -0.0181859000
_diffrn_orient_matrix_UB_31      -0.0070686000
_diffrn_orient_matrix_UB_32      -0.0115183000
_diffrn_orient_matrix_UB_33      0.1320134000
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.029
_diffrn_reflns_theta_max         67.029
_diffrn_reflns_theta_min         3.803
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0325P)^2^+2.4986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             2983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           1a
_cod_database_code               7135488
_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
 Cd1-O3 = Cd1-O3A
 2.24 with sigma of 0.01
 S1-C7 = S1A-C7
 1.79 with sigma of 0.01
 S1A-C9 = S1-C8
 1.75 with sigma of 0.01
 C7-C10 = C7-C10A = C8-C10A = C9-C10
 1.48 with sigma of 0.01
 C9A-C8A = C9-C8
 1.34 with sigma of 0.01
 S1-C8 = S1-C7 = S1A-C9A = S1A-C7A
 1.78 with sigma of 0.01
 C7-C10 = C9-C10 = C7A-C10A = C8A-C10A
 1.37 with sigma of 0.01
 S1A-C10A = S1A-C8A
 2.5 with sigma of 0.01
 S1-C10
 2.5 with sigma of 0.01
 C9-S1
 2.5 with sigma of 0.01
 C7A-C6 = C7-C6
 1.48 with sigma of 0.01
 C6-C7 \\sim C6-C7A
 with sigma of 0.02
 C7-S1 \\sim C7A-S1
 with sigma of 0.02
 C7-C10 \\sim C7A-C10
 with sigma of 0.02
 C7-S1A \\sim C7A-S1A
 with sigma of 0.02
 C7-C10A \\sim C7A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-S1 \\sim C8A-S1
 with sigma of 0.02
 C8-C10A \\sim C8A-C10A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10
 with sigma of 0.02
 C9-S1A \\sim C9A-S1A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10
 with sigma of 0.04
 C8-S1A \\sim C8A-S1A
 with sigma of 0.04
 C9-S1 \\sim C9A-S1
 with sigma of 0.04
 C9-C10A \\sim C9A-C10A
 with sigma of 0.04
3. Restrained planarity
 C7A, S1A, C10A, C8A, C9A
 with sigma of 0.005
 C7, C10, C9, S1, C8
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(S1A) = Uanis(C10)
Uanis(C10A) = Uanis(S1)
Uanis(C7A) = Uanis(C7)
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
5. Others
 Sof(H6B)=Sof(S1A)=Sof(C10A)=Sof(H10A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=1-FVAR(1)
 Sof(H6A)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(S1)=Sof(C10)=Sof(H10)=
 FVAR(1)
 Sof(O3A)=Sof(H3AA)=Sof(H3AB)=0.5*(1-FVAR(3))
 Sof(O3)=Sof(H3A)=Sof(H3B)=0.5*FVAR(3)
6.a Riding coordinates:
 O3(H3A,H3B), O3A(H3AA,H3AB)
6.b Ternary CH refined with riding coordinates:
 C5(H5), C6(H6A), C6(H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C10(H10), C10A(H10A), C8A(H8A), C9A(H9A)
;
_shelx_res_checksum              57493
_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 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.556