3,5-Diamino-1-phenyl-1,2,4-triazolium bromide
Chernyshev, V. M.; Astakhov, A. V.; Ivanov, V. V.; Starikova, Z. A.; Acta Crystallographica Section E 66 (2010) o1644–o1645; doi:10.1107/S1600536810021318

data_2226397
_publ_section_title
;
 3,5-Diamino-1-phenyl-1,2,4-triazolium bromide
;
_journal_coeditor_code           CV2726
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1644
_journal_page_last               o1645
_journal_paper_doi               10.1107/S1600536810021318
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H10 N5 +, Br -'
_chemical_formula_moiety         'C8 H10 N5 +, Br -'
_chemical_formula_sum            'C8 H10 Br N5'
_chemical_formula_weight         256.12
_chemical_name_common
;
1-phenyl-1<i>H</i>-1,2,4-triazole-3,5-diamine hydrobromide
;
_chemical_name_systematic
;
3,5-Diamino-1-phenyl-1,2,4-triazolium bromide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.519(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.752(2)
_cell_length_b                   7.1172(13)
_cell_length_c                   20.394(4)
_cell_measurement_reflns_used    568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1986.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19484
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.8430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3808
_reflns_number_total             4314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2726.cif
_cod_data_source_block           I
_cod_original_cell_volume        1986.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226397
_cod_database_fobs_code          2226397