Crystal and molecular structure of nitraminotetrazoles and nitramino-1,2,4-triazoles. V. 5-nitraminotetrazole methylammonium salt
A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; A.M. Sirotinin; R.S. Stepanov; Journal of Structural Chemistry 46 (2005) 517–522; doi:10.1007/s10947-006-0132-z

data_1529413
_publ_section_title
;
 Crystal and molecular structure of nitraminotetrazoles and
 nitramino-1,2,4-triazoles. V. 5-nitraminotetrazole methylammonium salt
;
_journal_issue                   3
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              517
_journal_page_last               522
_journal_paper_doi               10.1007/s10947-006-0132-z
_journal_volume                  46
_journal_year                    2005
_chemical_formula_sum            'C2 H2 N7 O2'
_chemical_formula_weight         156.10
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.541(2)
_cell_length_b                   19.157(4)
_cell_length_c                   10.726(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1336.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2729
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         70.144
_diffrn_reflns_theta_min         4.616
_exptl_absorpt_coefficient_mu    1.198
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             632
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.1307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2251
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C4H4N14O4.cif
_cod_data_source_block           a
_cod_database_code               1529413
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59363
_shelx_hkl_checksum              32483
_cod_database_fobs_code 1529413