Design and synthesis of Zn(II)/Cd(II)-based energetic metal coordination polymers with the bis(tetrazole)methane (H2btm) ligand: a comparative assessment of heat resistance and catalytic effects on the thermal decomposition of ammonium perchlorate.
Singla, Priyanka; Sharma, Vanshika; Yashita, ?; Soni, Pramod K.; Rao, M. Raghavendra; Singh, Arjun; Sahoo, Subash C.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4204–4214; doi:10.1039/d5dt02770e

data_7720099
_publ_section_title
;
 Design and synthesis of Zn(II)/Cd(II)-based energetic metal coordination
 polymers with the bis(tetrazole)methane (H2btm) ligand: a comparative
 assessment of heat resistance and catalytic effects on the thermal
 decomposition of ammonium perchlorate.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4204
_journal_page_last               4214
_journal_paper_doi               10.1039/d5dt02770e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C3 H4 Br Cd1.5 N8 O, 2(H2 O)'
_chemical_formula_sum            'C3 H8 Br Cd1.5 N8 O3'
_chemical_formula_weight         452.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-08-31 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.521(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6138(3)
_cell_length_b                   8.5984(3)
_cell_length_c                   13.8852(4)
_cell_measurement_reflns_used    8308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2470
_cell_measurement_theta_min      3.3470
_cell_volume                     1140.37(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -13.00  35.00   0.50   20.00    --   -9.95  85.00 179.00   96
  2  \w    -12.00  13.00   0.50   20.00    --   -9.95 -85.00  60.00   50
  3  \w    -35.00  20.00   0.50   20.00    --   10.22 -85.00  60.00  110
  4  \w     -9.00  32.00   0.50   20.00    --   10.22  85.00 179.00   82
  5  \w    -66.00 -40.00   0.50   20.00    --   -9.95 -57.00   0.00   52
  6  \w    -55.00 -30.00   0.50   20.00    --   -9.95 125.00 -90.00   50
  7  \w    -79.00   2.00   0.50   20.00    --   -9.95 -19.00  30.00  162
  8  \w    -57.00 -11.00   0.50   20.00    --   -9.95 125.00 -60.00   92
  9  \w    -58.00 -28.00   0.50   20.00    --   -9.95 125.00-180.00   60
 10  \w    -66.00   0.00   0.50   20.00    --   -9.95 -57.00-150.00  132
 11  \w    -72.00 -47.00   0.50   20.00    --   -9.95 -77.00  30.00   50
 12  \w    -38.00  16.00   0.50   20.00    --   -9.95 -77.00  30.00  108
 13  \w     -3.00  68.00   0.50   20.00    --   10.22  38.00-150.00  142
 14  \w    -54.00 -16.50   0.50   20.00    --   10.22 -38.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13442
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_min         3.188
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0203P)^2^+0.9985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2035
_reflns_number_total             2386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02770e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720098--7720099.cif.'
_cod_original_cell_volume        1140.38(6)
_cod_original_formula_sum        'C3 H8 Br Cd1.50 N8 O3'
_cod_database_code               7720099
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 H1A-H1B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 Cd1-H1A \\sim Cd1-H1B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O2A)
3. Others
 Fixed Sof: O2A(0.4) H2AA(0.4) H2AB(0.4) O2(0.6) H2C(0.6) H2D(0.6)
4.a Free rotating group:
 O2A(H2AA,H2AB), O2(H2C,H2D)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_shelx_res_checksum              21166
_shelx_hkl_checksum              53760
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;