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_7064376
_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
'0.038(C48 H26 Cu N4 O8), 0.019(C48 H25 Cu N4 O8)'
_chemical_formula_sum            'C2.72 H1.45 Cu0.06 N0.23 O0.45'
_chemical_formula_weight         48.11
_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                74.1310(10)
_cell_angle_beta                 88.5790(10)
_cell_angle_gamma                70.0660(10)
_cell_formula_units_Z            106
_cell_length_a                   18.9730(3)
_cell_length_b                   19.4512(2)
_cell_length_c                   25.4299(4)
_cell_measurement_reflns_used    35417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3060
_cell_measurement_theta_min      1.6900
_cell_volume                     8462.0(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.467
_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    1.001
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.876
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1648
_refine_ls_number_reflns         29847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+23.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21618
_reflns_number_total             29847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00288a2.cif
_cod_data_source_block           252
_cod_depositor_comments
'Adding full bibliography for 7064374--7064376.cif.'
_cod_database_code               7064376
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.938
_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:
 C017(H017), C018(H018), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01H(H01H), C01J(H01J), C01S(H01S), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C023(H023), C025(H025), C02C(H02C), C02G(H02G), C02H(H02H),
 C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02Z(H02Z), C030(H030),
 C034(H034), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B),
 C03C(H03C), C03D(H03D), C03F(H03F), C03H(H03H), C03J(H03J), C03K(H03K),
 C03M(H03M), C03N(H03N), C03O(H03O), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03W(H03W), C03X(H03X), C03Z(H03Z), C040(H040), C042(H042), C043(H043),
 C046(H046), C04A(H04A), C04B(H04B), C04D(H04D), C04E(H04E), C04F(H04F),
 C04J(H04J), C04L(H04L), C04M(H04M), C04N(H04N), C04O(H04O), C04P(H04P),
 C04Q(H04Q), C04U(H04U), C04V(H04V), C04W(H04W), C04X(H04X), C053(H053),
 C054(H054), C055(H055), C057(H057), C058(H058), C05A(H05A), C05B(H05B)
2.b Tetrahedral OH refined with riding coordinates:
 O00I(H00I), O00M(H00M), O00O(H00O), O00U(H00U), O013(H013)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'