Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide
Huang, Xin-Ping; Wang, Bo-Zhou; Li, Dong-Ping; Ng, Seik Weng; Acta Crystallographica Section E 69 (2013) o1086–; doi:10.1107/S1600536813015699

data_2238286
_publ_section_title
;
 Carbamoyl(diaminomethylidene)azanium
 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide
;
_journal_coeditor_code           XU5702
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1086
_journal_paper_doi               10.1107/S1600536813015699
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C2 H7 N4 O +, C2 H N4 O3 -'
_chemical_formula_moiety         'C2 H7 N4 O +, C2 H N4 O3 -'
_chemical_formula_sum            'C4 H8 N8 O4'
_chemical_formula_weight         232.18
_chemical_name_systematic
;
Carbamoyl(diaminomethylidene)azanium
3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.143(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7100(5)
_cell_length_b                   13.4195(19)
_cell_length_c                   18.033(3)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8288
_cell_measurement_theta_min      2.2646
_cell_volume                     895.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5217
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1297
_reflns_number_total             2032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5702.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238286
_cod_database_fobs_code          2238286