Energetic salts based on 1-methoxy-5-nitroiminotetrazole
Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee; New Journal of Chemistry 37 (2013) 1180–; doi:10.1039/c3nj41117f

data_7053220
_publ_section_title
;
 Energetic salts based on 1-methoxy-5-nitroiminotetrazole
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1180
_journal_paper_doi               10.1039/c3nj41117f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         '3(C2 H3 N6 O3), 3(C H6 N3), H2 O'
_chemical_formula_sum            'C3 H9.66667 N9 O3.33333'
_chemical_formula_weight         225.20
_chemical_name_common            'guanidinium 1-methoxy-5-nitroiminotetrazolate'
_chemical_name_systematic
;
guanidinium 1-methoxy-5-nitroiminotetrazolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.474(2)
_cell_angle_beta                 100.4090(10)
_cell_angle_gamma                90.831(5)
_cell_formula_units_Z            6
_cell_length_a                   7.5920(4)
_cell_length_b                   13.7908(8)
_cell_length_c                   15.7389(9)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.60
_cell_volume                     1467.75(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28334
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0125(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4988
_reflns_number_total             7254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3nj41117f.txt
_cod_data_source_block           cnu935
_cod_original_cell_volume        1467.75(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053220