Crystal and Molecular Structure of Nitramino Derivatives of Tetrazole and 1,2,4-Triazole. II. 5-Nitraminotetrazole Diammonium Salt
A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; A.M. Sirotinin; L.A. Kruglyakova; R.S. Stepanov; Journal of Structural Chemistry 45 (2004) 175–180; doi:10.1023/B:JORY.0000041520.90323.fe

data_1529384
_publ_section_title
;
 Crystal and Molecular Structure of Nitramino Derivatives of Tetrazole and
 1,2,4-Triazole. II. 5-Nitraminotetrazole Diammonium Salt
;
_journal_issue                   1
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              175
_journal_page_last               180
_journal_paper_doi               10.1023/B:JORY.0000041520.90323.fe
_journal_volume                  45
_journal_year                    2004
_chemical_formula_sum            'C H N8 O2'
_chemical_formula_weight         157.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2720(10)
_cell_length_b                   8.6430(10)
_cell_length_c                   10.4270(10)
_cell_measurement_temperature    293(2)
_cell_volume                     654.33(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         80.298
_diffrn_reflns_theta_min         5.113
_exptl_absorpt_coefficient_mu    1.273
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             316
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0023(7)
_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   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1211
_reflns_number_total             1428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CHN8O2.cif
_cod_data_source_block           a
_cod_database_code               1529384
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26031
_shelx_hkl_checksum              32565
_cod_database_fobs_code 1529384