Dual enabling photomediated Knoevenagel condensation and alkene perfluoroalkylation reactions by a photoresponsive cadmium–organic framework
Yuan, Nana; Cao, Jia; Ren, Yixia; Hou, Xiufang; Chen, Sanping; Green Chemistry 27 (2025) 8603–8612; doi:10.1039/D5GC01928A

data_7250611
_publ_section_title
;
 Dual enabling photomediated Knoevenagel condensation and alkene
 perfluoroalkylation reactions by a photoresponsive cadmium--organic
 framework
;
_journal_issue                   28
_journal_name_full               'Green Chemistry'
_journal_page_first              8603
_journal_page_last               8612
_journal_paper_doi               10.1039/D5GC01928A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C21 H16 Cd N2 O6, H2 O'
_chemical_formula_sum            'C21 H18 Cd N2 O7'
_chemical_formula_weight         522.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-30 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.416(2)
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                119.1130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1022(5)
_cell_length_b                   10.2035(4)
_cell_length_c                   11.3950(6)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.33
_cell_volume                     969.83(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.772
_diffrn_reflns_theta_min         2.327
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.3827.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0487P)^2^+0.7770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc01928a2.cif
_cod_data_source_block           mo_0108_2_0m
_cod_depositor_comments          'Adding full bibliography for 7250611.cif.'
_cod_database_code               7250611
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.799
_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
 H2A-H1B
 2.1 with sigma of 0.001
3.a Free rotating group:
 O1(H1A,H1B)
3.b Rotating group:
 O2(H2A,H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C20(H20), C21(H21), C16(H16), C7(H7), C6(H6), C9(H9),
 C2(H2), C8(H8), C3(H3), C10(H10)
;
_shelx_res_checksum              52213
_olex2_submission_special_instructions 'No special instructions were received'