Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole
A.D. Vasiliev; A.M. Astakhov; V.E. Zadov; M.S. Molokeev; O.V. Bindarovich; L.A. Kruglyakova; R.S. Stepanov; Journal of Structural Chemistry 44 (2003) 897–901; doi:10.1023/B:JORY.0000029834.68326.fc

data_1529382
_publ_section_title
;
 Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole
;
_journal_issue                   5
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              897
_journal_page_last               901
_journal_paper_doi               10.1023/B:JORY.0000029834.68326.fc
_journal_volume                  44
_journal_year                    2003
_chemical_formula_sum            'C4 H5 N5 O3'
_chemical_formula_weight         171.13
_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   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.635(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2079(7)
_cell_length_b                   13.0960(10)
_cell_length_c                   13.6500(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1442.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_wavelength     1.54051
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2690
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         4.715
_exptl_absorpt_coefficient_mu    1.187
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             704
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0070(5)
_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   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.4235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2064
_reflns_number_total             2515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C4H5N5O3.cif
_cod_data_source_block           m
_cod_database_code               1529382
_cod_database_fobs_code          1529382
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88331
_shelx_hkl_checksum              32395