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_7720098
_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_compound_source        synthesized
_chemical_formula_moiety         'C6 H6 N16 Zn'
_chemical_formula_sum            'C6 H6 N16 Zn'
_chemical_formula_weight         367.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-03
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1199(6)
_cell_length_b                   8.8684(4)
_cell_length_c                   15.1230(8)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.26
_cell_volume                     1223.13(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.919
_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    -64.00  -8.00   0.50    7.00    --   -9.95 135.00-148.00  112
  2  \w    -60.00 -35.00   0.50    7.00    --   -9.95 135.00  31.00   50
  3  \w     12.00  37.00   0.50    7.00    --   10.22-135.00 -34.00   50
  4  \w     12.00  37.00   0.50    7.00    --   10.22-135.00 145.00   50
  5  \w     18.00  58.00   0.50    7.00    --   -9.95  19.00  30.00   80
  6  \w    -16.00  55.00   0.50    7.00    --   -9.95  19.00 -60.00  142
  7  \w    -35.00  50.00   0.50    7.00    --   -9.95  77.00 -30.00  170
  8  \w     13.00  47.00   0.50    7.00    --   -9.95  38.00  60.00   68
  9  \w    -18.00  43.00   0.50    7.00    --   10.22 -99.00-120.00  122
 10  \w    -43.00 -14.00   0.50    7.00    --   10.22 -77.00 -30.00   58
 11  \w      3.00  57.00   0.50    7.00    --   10.22-125.00-150.00  108
 12  \w      1.00  43.00   0.50    7.00    --   10.22 -99.00  60.00   84
 13  \w     -3.00  70.00   0.50    7.00    --   10.22  38.00-180.00  146
 14  \w      0.00  25.00   0.50    7.00    --   10.22  38.00  90.00   50
 15  \w     49.00  74.00   0.50    7.00    --   10.22  38.00  90.00   50
 16  \w    -39.00  -6.00   0.50    7.00    --   10.22 127.00 140.17   66
 17  \w    -25.00   7.00   0.50    7.00    --   10.22 113.00  15.13   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7265
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         3.476
_diffrn_source                   'sealed tube x-ray'
_diffrn_source_type              'supernova Mo'
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+1.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                991
_reflns_number_total             1253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02770e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720098--7720099.cif.
;
_cod_database_code               7720098
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_shelx_res_checksum              52207
_shelx_hkl_checksum              94074
_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
;