A Novel Cadmium-Containing Porphyrin-Based Metal-Organic Framework Enables Oxidation of Inert C(sp 3 )-H Bonds
Liu, Xudong; Shen, Keshen; Jia, Ruiming; Jing, Xu; Duan, Chunying; Dalton Transactions  (2026) –; doi:10.1039/D6DT00587J

data_7720875
_publ_section_title
;
 A novel cadmium-containing porphyrin-based metal-organic framework
 enables oxidation of inert C(sp<sup>3</sup>)-H bonds.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7149
_journal_page_last               7155
_journal_paper_doi               10.1039/d6dt00587j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C100 H60 Cd2 Fe2 N8 O20'
_chemical_formula_sum            'C100 H60 Cd2 Fe2 N8 O20'
_chemical_formula_weight         2030.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-06
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2026-01-26 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0110(6)
_cell_length_b                   17.0110(6)
_cell_length_c                   17.3513(9)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.57
_cell_measurement_theta_min      2.22
_cell_volume                     5021.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71761
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.663
_diffrn_reflns_theta_min         4.978
_diffrn_source_current           3.57
_diffrn_source_power             0.2492217
_diffrn_source_voltage           69.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.6998.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      8.226
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.1070
_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^)+(0.1555P)^2^+13.3827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.2938
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5235
_reflns_number_total             5567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00587j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720874--7720875.cif.'
_cod_database_code               7720875
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(4)
 0.49(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00R-C00X = C00X-C00S
 1.45 with sigma of 0.02
 C00R-C00Y
 1.45 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C011(H011), C00U(H00U), C00Z(H00Z), C010(H010), C00V(H00V)
4.b Fitted hexagon refined as free rotating group:
 C00S(C011,C00U,C00H,C00Z,C010)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              96641
_shelx_fab_checksum              45401
_olex2_submission_special_instructions 'No special instructions were received'