Nitrogen-Rich Salts of 1-Methyl-5-nitriminotetrazolate: An Auspicious Class of Thermally Stable Energetic Materials
Klapötke, Thomas M.; Stierstorfer, Jörg; Wallek, Andreas U.; Chemistry of Materials 20 (2008) 4519–; doi:10.1021/cm8004166

data_4001176
_publ_section_title
;
 Nitrogen-Rich Salts of 1-Methyl-5-nitriminotetrazolate: An Auspicious
 Class of Thermally Stable Energetic Materials
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4519
_journal_paper_doi               10.1021/cm8004166
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C2 H3 N6 O2, C H6 N3'
_chemical_formula_sum            'C3 H9 N9 O2'
_chemical_formula_weight         203.19
_chemical_name_common            'guanidinium 1-methyl-5-nitriminotetrazolate'
_chemical_name_systematic        'guanidinium 1-methyl-5-nitriminotetrazolate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             25-Sep-07
_audit_creation_method           SHELXL-97
_audit_update_record             25-Sep-07
_cell_angle_alpha                90.00
_cell_angle_beta                 102.457(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2356(8)
_cell_length_b                   6.8969(2)
_cell_length_c                   12.1761(4)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      3.134
_cell_volume                     1741.33(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_UB_11      0.0043694
_diffrn_orient_matrix_UB_12      0.1135632
_diffrn_orient_matrix_UB_13      0.0521600
_diffrn_orient_matrix_UB_21      -0.0086773
_diffrn_orient_matrix_UB_22      0.0899448
_diffrn_orient_matrix_UB_23      -0.0659623
_diffrn_orient_matrix_UB_31      -0.0472373
_diffrn_orient_matrix_UB_32      -0.0060178
_diffrn_orient_matrix_UB_33      -0.0015806
_diffrn_radiation_collimation    0.25
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5055
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         3.45
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0119(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1330
_reflns_number_total             1574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8004166-file007.cif
_cod_data_source_block           ln514
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001176