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_7135492
_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
;
2025-11-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.964(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.890(2)
_cell_length_b                   4.0330(4)
_cell_length_c                   21.320(2)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.28
_cell_volume                     1614.9(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_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            8607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0329P)^2^+2.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2549
_reflns_number_total             2837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05819h9.cif
_cod_data_source_block           2
_cod_database_code               7135492
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-C11 = C17A-C11
 1.51 with sigma of 0.01
 F3A-C16A = F3-C16 = F2A-C14A = F2-C14 = F1A-C12A = F1-C12
 1.34 with sigma of 0.01
 C17A-C11A = C17-C11
 1.5 with sigma of 0.01
 O1-C17 = O1A-C17A
 1.23 with sigma of 0.01
 O2-C17 = O2A-C17A
 1.22 with sigma of 0.01
 O1-C17 \\sim O1A-C17A
 with sigma of 0.02
 C11-O1 \\sim C11-O1A
 with sigma of 0.04
 O2-C17 \\sim O2A-C17A
 with sigma of 0.02
 Cd1-O1 \\sim Cd1-O1A
 with sigma of 0.02
 Cd1-C17 \\sim Cd1-C17A
 with sigma of 0.04
 C11-O2 \\sim C11-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C12A-C17A \\sim C17A-C16A
 with sigma of 0.005
 C15-F3 \\sim F3-C11
 with sigma of 0.005
 C13A-F2A \\sim F2A-C15A
 with sigma of 0.005
 C13A-F1A \\sim F1A-C11A
 with sigma of 0.005
3. Restrained planarity
 C11A, C16A, F3A, C15A, C14A, F2A, C13A, C12A, F1A
 with sigma of 0.005
 F1, C12, C13, C14, F2, C15, C16, F3, C11
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C16 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1A) = Uanis(F1)
Uanis(C11A) = Uanis(C11)
Uanis(C16A) = Uanis(C16)
Uanis(C15A) = Uanis(C15)
Uanis(C14A) = Uanis(C14)
Uanis(C13A) = Uanis(C13)
Uanis(C12A) = Uanis(C12)
Uanis(C17A) = Uanis(C17)
Uanis(O2A) = Uanis(O2)
Uanis(O1A) = Uanis(O1)
Uanis(F3A) = Uanis(F3)
Uanis(F2A) = Uanis(F2)
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C17A)=Sof(F1A)=Sof(C11A)=Sof(C16A)=Sof(C15A)=Sof(H15A)=
 Sof(C14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=Sof(C16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(C13)=
 Sof(H13)=Sof(C12)=Sof(O1)=Sof(O2)=Sof(C17)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C13(H13), C15A(H15A), C13A(H13A)
6.b Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C11A(C16A,C15A,C14A,C13A,C12A)
;
_shelx_res_checksum              84166
_olex2_submission_special_instructions 'No special instructions were received'