Encapsulation of transition metals in lead-based MOF pores to facilitate efficient thermal decomposition of ammonium perchlorate.
Zhang, Juan; Jin, Bo; Peng, Rufang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16582–16592; doi:10.1039/d5dt02030a

data_7719764
_publ_section_title
;
 Encapsulation of transition metals in lead-based MOF pores to facilitate
 efficient thermal decomposition of ammonium perchlorate.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16582
_journal_page_last               16592
_journal_paper_doi               10.1039/d5dt02030a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C9 H3 O6 Pb, H6 O3 Zn0.5'
_chemical_formula_sum            'C9 H9 O9 Pb Zn0.5'
_chemical_formula_weight         501.04
_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             2024-01-03
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-14 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                63.6540(10)
_cell_angle_beta                 73.851(2)
_cell_angle_gamma                71.7390(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0733(3)
_cell_length_b                   9.7511(4)
_cell_length_c                   9.8051(4)
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    244.47
_cell_measurement_theta_max      26.739
_cell_measurement_theta_min      2.389
_cell_volume                     567.78(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      244.47
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7938
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.616
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.933
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.4559.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.027
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0123(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1874
_reflns_number_total             1985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02030a2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7719761--7719765.cif.'
_cod_original_formula_sum        'C9 H9 O9 Pb Zn0.50'
_cod_database_code               7719764
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.214
_shelx_estimated_absorpt_t_min   0.143
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H9A \\sim Zn1-H9B
 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B)
3.b Rotating group:
 O2(H2A,H2B), O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6)
;
_shelx_res_checksum              81479
_shelx_hkl_checksum              81583
_olex2_submission_special_instructions 'No special instructions were received'