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_7719762
_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 Mn0.5 O3'
_chemical_formula_sum            'C9 H9 Mn0.5 O9 Pb'
_chemical_formula_weight         495.82
_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             2023-08-17
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                63.1950(10)
_cell_angle_beta                 73.8520(10)
_cell_angle_gamma                71.7080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0432(3)
_cell_length_b                   9.7809(3)
_cell_length_c                   9.9389(4)
_cell_measurement_reflns_used    8080
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      38.944
_cell_measurement_theta_min      2.326
_cell_volume                     572.64(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      193.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_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            4093
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.326
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.302
_exptl_absorpt_correction_T_max  0.0267
_exptl_absorpt_correction_T_min  0.0021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.0787.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.876
_exptl_crystal_description       block
_exptl_crystal_F_000             459
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.368
_refine_diff_density_min         -2.768
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       0.020(2)
_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   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0777P)^2^+2.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1966
_reflns_number_total             1995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02030a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719761--7719765.cif.'
_cod_original_formula_sum        'C9 H9 Mn0.50 O9 Pb'
_cod_database_code               7719762
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.223
_shelx_estimated_absorpt_t_min   0.150
_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
 Mn02-H00D \\sim Mn02-H00E
 with sigma of 0.02
3.a Free rotating group:
 O00A(H00D,H00E)
3.b Rotating group:
 O004(H00A,H00B), O00B(H00F,H00H)
3.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00I(H00I)
;
_shelx_res_checksum              81793
_shelx_hkl_checksum              75484
_olex2_submission_special_instructions 'No special instructions were received'