4-Amino-3,5-diethyl-4<i>H</i>-1,2,4-triazole at 100K: chains of edge-fused <i>R</i>~4~^4^(10) and <i>R</i>~4~^4^(20) rings
Şahin, Onur; Büyükgüngör, Orhan; Şaşmaz, Selami; Gümrükçüoǧlu, Nurhan; Kantar, Cihan; Acta Crystallographica Section C 63 (2007) o431–o433; doi:10.1107/S0108270107026339

data_2016047
_publ_section_title
;
 4-Amino-3,5-diethyl-4<i>H</i>-1,2,4-triazole at 100K: chains of
 edge-fused <i>R</i>~4~^4^(10) and <i>R</i>~4~^4^(20) rings
;
_journal_coeditor_code           GZ3081
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o431
_journal_page_last               o433
_journal_paper_doi               10.1107/S0108270107026339
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H12 N4'
_chemical_formula_moiety         'C6 H12 N4'
_chemical_formula_sum            'C6 H12 N4'
_chemical_formula_weight         140.20
_chemical_name_systematic
;
4-Amino-3,5-diethyl-4<i>H</i>-1,2,4-triazole
;
_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                 93.067(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   37.782(2)
_cell_length_b                   9.2996(4)
_cell_length_c                   18.4055(12)
_cell_measurement_reflns_used    16583
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.51
_cell_volume                     6457.6(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16583
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0495P)^2^+0.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4902
_reflns_number_total             6331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3081.cif
_cod_data_source_block           I
_cod_original_cell_volume        6457.6(7)
_cod_original_sg_symbol_Hall     '-C 2 yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016047
_cod_database_fobs_code          2016047