Potassium Trinitromethyl Tetrazole (TNMT-K): A New Member of the Primary Explosive Family
Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M.; Materials Horizons  (2026) –; doi:10.1039/D6MH00019C

data_1577081
_publ_section_title
;
 Potassium Trinitromethyl Tetrazole (TNMT-K): A New Member of the Primary
 Explosive Family
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D6MH00019C
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 K N7 O6'
_chemical_formula_sum            'C2 K N7 O6'
_chemical_formula_weight         257.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6205(5)
_cell_length_b                   9.5989(7)
_cell_length_c                   10.4231(6)
_cell_measurement_reflns_used    1204
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5480
_cell_measurement_theta_min      6.6360
_cell_volume                     862.48(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.96a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.96a (Rigaku OD, 2023)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.937
_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    -69.00  21.00   0.50    1.40    --  -47.36  87.00 -29.00  180
  2  \w   -107.00 -82.00   0.50    5.60    --  -86.25 -81.00 104.00   50
  3  \w   -144.00-102.00   0.50    5.60    --  -86.25 -56.00 -35.00   84
  4  \w    111.00 172.00   0.50    5.60    --  107.75  87.00 -29.00  122
  5  \w    -60.00 -21.00   0.50    1.40    --  -47.36 125.00 120.00   78
  6  \w    -12.00  14.00   0.50    1.40    --   47.36 -19.00  90.00   52
  7  \w     43.00 104.00   0.50    5.60    --  107.75 -77.00  60.00  122
  8  \w     37.00  63.00   0.50    5.60    --  107.75 -61.00-150.00   52
  9  \w     39.00  64.00   0.50    5.60    --  107.75-125.00-180.00   50
 10  \w     36.00  62.00   0.50    5.60    --  107.75 -61.00 -60.00   52
 11  \w     39.00  69.00   0.50    5.60    --  107.75 -61.00   0.00   60
 12  \w    103.00 155.00   0.50    5.60    --  107.75  81.00-133.00  104
 13  \w     36.00  64.00   0.50    5.60    --  107.75 -56.00 -35.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055231000
_diffrn_orient_matrix_UB_12      0.0875218000
_diffrn_orient_matrix_UB_13      -0.1239230000
_diffrn_orient_matrix_UB_21      0.1601451000
_diffrn_orient_matrix_UB_22      0.0620144000
_diffrn_orient_matrix_UB_23      0.0322767000
_diffrn_orient_matrix_UB_31      0.0791593000
_diffrn_orient_matrix_UB_32      -0.1192325000
_diffrn_orient_matrix_UB_33      -0.0739826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3224
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.961
_diffrn_reflns_theta_min         6.268
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.850
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.96a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0373P)^2^+0.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                1400
_reflns_number_total             1607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6mh00019c2.cif
_cod_data_source_block           js1123f
_cod_database_code               1577081
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2KN7O6
_chemical_oxdiff_usercomment     JMSS-SOHAN-860
_olex2_refinement_description
;
;
_shelx_res_checksum              45903
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id JMS-SOHAN-860
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.708