4,5-Diamino-3-[(<i>E</i>,<i>E</i>)-4-(4,5-diamino-4<i>H</i>-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4<i>H</i>-1,2,4-triazol-1-ium chloride
Centore, Roberto; Piccialli, Vincenzo; Acta Crystallographica Section E 69 (2013) o1131–o1132; doi:10.1107/S1600536813016589

data_2238140
_publ_section_title
;
 4,5-Diamino-3-[(<i>E</i>,<i>E</i>)-4-(4,5-diamino-4<i>H</i>-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4<i>H</i>-1,2,4-triazol-1-ium
 chloride
;
_journal_coeditor_code           BX2445
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1131
_journal_page_last               o1132
_journal_paper_doi               10.1107/S1600536813016589
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H13 N10 +, Cl -'
_chemical_formula_moiety         'C8 H13 N10 +, Cl -'
_chemical_formula_sum            'C8 H13 Cl N10'
_chemical_formula_weight         284.73
_chemical_name_systematic
'4,5-Diamino-3-[(<i>E</i>,<i>E</i>)-4-(4,5-diamino-4<i>H</i>-1,2,4-triazol-3-yl)buta-1,3-dienyl]-4<i>H</i>-1,2,4-triazol-1-ium chloride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.360(3)
_cell_length_b                   10.823(4)
_cell_length_c                   11.123(4)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.753
_cell_measurement_theta_min      3.737
_cell_volume                     1234.2(7)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4820
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                999
_reflns_number_total             1405
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238140
_cod_database_fobs_code          2238140