Characterizing the decomposition of CL-20 catalyzed by hydrophobic porphyrin MOFs
Wang, Taihe; Zou, Chengling; Li, Yu; Mu, Yuxin; Wei, Jiale; Chen, Chao; Zhang, Yan; Li, Haijian; Yi, Jianhua; Ma, Haixia; Zhao, Fengqi; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00288A

data_7064374
_publ_section_title
;
 Characterizing the decomposition of CL-20 catalyzed by hydrophobic
 porphyrin MOFs
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7236
_journal_page_last               7246
_journal_paper_doi               10.1039/D6NJ00288A
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         '0.057(C48 H25 Cu N4 O8)'
_chemical_formula_sum            'C2.74 H1.43 Cu0.06 N0.23 O0.46'
_chemical_formula_weight         48.53
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                105.491(2)
_cell_angle_beta                 102.728(2)
_cell_angle_gamma                90.995(2)
_cell_formula_units_Z            35
_cell_length_a                   9.1480(2)
_cell_length_b                   17.3159(3)
_cell_length_c                   18.9994(4)
_cell_measurement_reflns_used    19940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1770
_cell_measurement_theta_min      1.8800
_cell_volume                     2819.70(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.369
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.315
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1050
_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^)+(0.1875P)^2^+7.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3144
_refine_ls_wR_factor_ref         0.3403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8520
_reflns_number_total             12652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00288a2.cif
_cod_data_source_block           63
_cod_depositor_comments
'Adding full bibliography for 7064374--7064376.cif.'
_cod_original_cell_volume        2819.70(10)
_cod_database_code               7064374
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00J(H00J), C00L(H00L), C00M(H00M), C00P(H00P),
 C00S(H00S), C00W(H00W), C00Z(H00Z), C012(H012), C014(H014), C015(H015),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01G(H01G), C01J(H01J), C01N(H01N), C01Q(H01Q), C01R(H01R), C01T(H01T)
2.b Tetrahedral OH refined with riding coordinates:
 O00A(H00A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'