3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate
Lahmidi, Sanae; Essassi, El Mokhtar; Benchidmi, Mohammed; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 2 (2017) x170159–; doi:10.1107/S2414314617001596

data_1545493
_publ_section_title
;
 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate
;
_journal_coeditor_code           TK4030
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170159
_journal_paper_doi               10.1107/S2414314617001596
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C2 H6 N5 +, C7 H4 N O4 -, 2H2 O'
_chemical_formula_moiety         'C2 H6 N5 +, C7 H4 N O4 -, 2(H2 O)'
_chemical_formula_sum            'C9 H14 N6 O6'
_chemical_formula_weight         302.26
_chemical_name_systematic
;
3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.6910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2050(2)
_cell_length_b                   19.8831(6)
_cell_length_c                   9.7676(3)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.698
_cell_measurement_theta_min      2.396
_cell_volume                     1347.14(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0281
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2811
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4030sup1.cif
_cod_data_source_block           I
_cod_database_code               1545493
_cod_database_fobs_code          1545493
_shelx_hkl_checksum              3427
_shelx_res_checksum              81251
_shelxl_version_number           .2013