4-Amino-3,5-dimethyl-4<i>H</i>1-,2,4-triazole–water (2/3)
Cheng, Lin; Zhang, Ya-Wen; Sun, Yan-Yan; Xu, Gang; Acta Crystallographica Section E 64 (2008) o1893–; doi:10.1107/S1600536808028146

data_2219506
_publ_section_title
;
 4-Amino-3,5-dimethyl-4<i>H</i>1-,2,4-triazole--water (2/3)
;
_journal_coeditor_code           BT2782
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1893
_journal_paper_doi               10.1107/S1600536808028146
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C4 H8 N4 , 3H2 O'
_chemical_formula_moiety         '2(C4 H8 N4), 3(H2 O)'
_chemical_formula_sum            'C8 H22 N8 O3'
_chemical_formula_weight         278.34
_chemical_name_systematic
;
4-Amino-3,5-dimethyl-4H-1,2,4-triazole--water (2/3)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.332(8)
_cell_angle_beta                 84.993(8)
_cell_angle_gamma                68.936(7)
_cell_formula_units_Z            2
_cell_length_a                   7.194(4)
_cell_length_b                   8.680(4)
_cell_length_c                   13.592(7)
_cell_measurement_reflns_used    785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.42
_cell_volume                     754.4(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.222
_refine_ls_extinction_coef       0.151(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0782P)^2^+0.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                2447
_reflns_number_total             2904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2782.cif
_cod_data_source_block           I
_cod_original_cell_volume        754.5(6)
_cod_database_code               2219506
_cod_database_fobs_code          2219506