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_7064375
_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
'0.027(C48 H25 Cu N4 O8), 0.027(C48 H26 Cu N4 O8), 0.055(C3 H7 N O), 0.027(C4 H7 O)'
_chemical_formula_sum            'C2.9 H1.97 Cu0.05 N0.27 O0.52'
_chemical_formula_weight         52.52
_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             2026-01-18
_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                104.9920(10)
_cell_angle_beta                 90.2690(10)
_cell_angle_gamma                103.5570(10)
_cell_formula_units_Z            73
_cell_length_a                   17.0826(2)
_cell_length_b                   18.5694(3)
_cell_length_c                   19.5561(3)
_cell_measurement_reflns_used    27775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4310
_cell_measurement_theta_min      1.6870
_cell_volume                     5811.23(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.805
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    0.428
_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    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         26131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17111
_reflns_number_total             26131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00288a2.cif
_cod_data_source_block           1222
_cod_depositor_comments
'Adding full bibliography for 7064374--7064376.cif.'
_cod_original_formula_sum        'C2.90 H1.97 Cu0.05 N0.27 O0.52'
_cod_database_code               7064375
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_measurement_reflns_used 27775
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C010(H010), C017(H017), C018(H018), C019(H019), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01I(H01I), C01M(H01M), C01P(H01P), C01T(H01T),
 C01U(H01U), C01X(H01X), C023(H023), C024(H024), C027(H027), C029(H029),
 C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J),
 C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032),
 C033(H033), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B),
 C03E(H03E), C03F(H03F), C03J(H03J), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03Y(H03Y), C03Z(H03Z)
2.b Tetrahedral OH refined with riding coordinates:
 O003(H003), O00H(H00H), O00J(H00J)
2.c Idealised Me refined as rotating group:
 C03T(H03H,H03I,H03K), C03X(H03C,H03D,H03G), C040(H04G,H04H,H04I), C041(H04D,
 H04E,H04F), C043(H04J,H04K,H04L), C046(H04A,H04B,H04C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62574
_shelx_fab_checksum              92542
_olex2_submission_special_instructions 'No special instructions were received'