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_7135493
_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 H20 Cd F6 N4 O4 S2'
_chemical_formula_sum            'C34 H20 Cd F6 N4 O4 S2'
_chemical_formula_weight         839.06
_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   geom
_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
;
2025-12-04 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.940(3)
_cell_length_b                   4.0627(7)
_cell_length_c                   21.764(4)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.19
_cell_volume                     1647.3(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.876
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.7652.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+5.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2582
_reflns_number_total             2883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           2p
_cod_database_code               7135493
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10A-C9A
 1.5 with sigma of 0.01
 O2A-C17A = O2-C17
 1.23 with sigma of 0.01
 C5B-C1B = C7B-C6B = C7A-C6A = C5A-C1A
 1.46 with sigma of 0.02
 S1B-C7B = S1B-C8B = S1A-C7A = S1A-C8A = S1-C8 = S1-C7
 1.74 with sigma of 0.01
 C17-C11
 1.54 with sigma of 0.01
 C7A-C10A
 1.41 with sigma of 0.01
 C17A-C11
 1.55 with sigma of 0.01
 C10B-S1B = S1B-C9B
 2.49 with sigma of 0.01
 C10B-C9B = C9A-C10A = C9-C10
 1.42 with sigma of 0.01
 O1A-C17A = O1-C17
 1.18 with sigma of 0.01
 C8A-C10A
 2.48 with sigma of 0.01
 C10B-C6B
 2.61 with sigma of 0.01
 C5A-C5B = C6A-C6B = C6B-C5B = C6A-C5A
 1.55 with sigma of 0.01
 C7-C10 = C9-C8 = C9A-C8A = C7A-C10A = C10B-C7B = C9B-C8B
 1.32 with sigma of 0.01
 C8-S1A = S1A-C10A
 2.49 with sigma of 0.01
 C10-S1 = S1-C9
 2.49 with sigma of 0.01
 C15A-F2A \\sim F2A-C13A
 with sigma of 0.01
 C13A-F1A \\sim F1A-C11A
 with sigma of 0.01
 C13-F1 \\sim F1-C11
 with sigma of 0.01
 C12A-C17A \\sim C17A-C16A
 with sigma of 0.01
 C12-C17 \\sim C17-C16
 with sigma of 0.01
3. Restrained planarity
 C8B, S1B, C7B, C10B, C9B
 with sigma of 0.002
 S1A, C7A, C10A, C9A, C8A
 with sigma of 0.002
 C7, C10, C9, C8, S1
 with sigma of 0.001
 C6A, C7A, C10A, C9A, C8A, S1A
 with sigma of 0.02
 F2A, C14A, C15A, C13A, C12A, F1A, C11A, C16A, F3A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C4B \\sim N1B \\sim C2B \\sim C3B \\sim N2B \\sim C1B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C2A \\sim C3A \\sim N2A \\sim C4A \\sim C1A \\sim N1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C7A \\sim C10 \\sim C9 \\sim C8 \\sim S1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
S1 \\sim C8 \\sim C9 \\sim C10 \\sim C7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C9A \\sim C8A \\sim S1A \\sim C7A \\sim C10A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5A \\sim C5B \\sim C6B \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7B \\sim S1B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(F3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C7B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(S1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1A) = Uanis(C1)
Uanis(C4A) = Uanis(C4)
Uanis(N2A) = Uanis(N2)
Uanis(C17A) = Uanis(C17)
Uanis(C3A) = Uanis(C3)
Uanis(O2A) = Uanis(O2)
Uanis(C2A) = Uanis(C2)
Uanis(O1A) = Uanis(O1)
Uanis(N1) = Uanis(N1A)
Uanis(C11A) = Uanis(C11)
Uanis(C12A) = Uanis(C12)
Uanis(F1A) = Uanis(F1)
Uanis(C13A) = Uanis(C13)
Uanis(F2A) = Uanis(F2)
Uanis(C15A) = Uanis(C15)
Uanis(C16A) = Uanis(C16)
Uanis(F3A) = Uanis(F3)
Uanis(C14A) = Uanis(C14)
Uanis(C5A) = Uanis(C5)
Uanis(C6A) = Uanis(C6)
Uanis(C7A) = Uanis(C7)
Uanis(S1) = Uanis(S1A)
Uanis(C10A) = Uanis(C10)
Uanis(C9) = Uanis(C8A)
Uanis(C9A) = Uanis(C8)
5. Others
 Sof(N2A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(N1A)=Sof(C1A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(S1A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(N2B)=Sof(C3B)=Sof(H3B)=
 Sof(C2B)=Sof(H2B)=Sof(N1B)=Sof(C1B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(S1B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=0.5*(1-FVAR(2))
 Sof(S1)=Sof(N2)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(H10)=Sof(N1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C1)=Sof(C5)=Sof(H5)=Sof(C7)=Sof(C9)=Sof(H9)=Sof(C6)=
 Sof(H6)=Sof(C8)=Sof(H8)=FVAR(1)
 Sof(C17A)=Sof(O1A)=Sof(O2A)=Sof(C11A)=Sof(C16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(2)
 Sof(F1)=Sof(F3)=Sof(F2)=Sof(C11)=Sof(C16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(O1)=Sof(O2)=Sof(C17)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C5A(H5A), C6A(H6A), C5B(H5B), C6B(H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C4(H4), C10(H10), C2(H2), C3(H3), C5(H5), C9(H9), C6(H6),
 C8(H8), C3A(H3A), C2A(H2A), C4A(H4A), C8A(H8A), C9A(H9A), C10A(H10A), C3B(H3B),
  C2B(H2B), C4B(H4B), C8B(H8B), C9B(H9B), C10B(H10B), C15A(H15A), C13A(H13A)
6.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), N2A(C3A,C2A,N1A,C1A,C4A), N2B(C3B,C2B,N1B,C1B,C4B),
 C11A(C16A,C15A,C14A,C13A,C12A)
;
_shelx_res_checksum              77326
_olex2_submission_special_instructions 'No special instructions were received'