Nitroimines: II. Structure of Nitroamino-1,2,4-triazoles
A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; V.A. Revenko; R.S. Stepanov; Russian Journal of Organic Chemistry 41 (2005) 910–915; doi:10.1007/s11178-005-0265-0

data_4031353
_publ_section_title
;
 Nitroimines: II. Structure of Nitroamino-1,2,4-triazoles
;
_journal_issue                   6
_journal_name_full               'Russian Journal of Organic Chemistry'
_journal_page_first              910
_journal_page_last               915
_journal_paper_doi               10.1007/s11178-005-0265-0
_journal_volume                  41
_journal_year                    2005
_chemical_formula_sum            'C3 H7 N5 O3'
_chemical_formula_weight         161.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.428(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1186(2)
_cell_length_b                   13.5688(9)
_cell_length_c                   10.0630(6)
_cell_measurement_temperature    293(2)
_cell_volume                     689.47(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1456
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         69.944
_diffrn_reflns_theta_min         5.517
_exptl_absorpt_coefficient_mu    1.190
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             336
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0187(17)
_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   1.133
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1112
_reflns_number_total             1302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C3H7N5O3.cif
_cod_data_source_block           a
_cod_database_code               4031353
_cod_database_fobs_code          4031353
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56080
_shelx_hkl_checksum              96233