3,4,5-Trimethyl-1,2,4-triazole trihydrate
Adam D. Beitelman; Nathan A. Sieracki; Matthias Zeller; Gregory M. Ferrence; Acta Crystallographica Section E 63 (2007) o2739–o2741; doi:10.1107/S1600536807020235

data_2213508
_publ_section_title
;
 3,4,5-Trimethyl-1,2,4-triazole trihydrate
;
_journal_coeditor_code           PR2005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2739
_journal_page_last               o2741
_journal_paper_doi               10.1107/S1600536807020235
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H9 N3, 3H2 O'
_chemical_formula_moiety         'C5 H9 N3, 3(H2 O)'
_chemical_formula_sum            'C5 H15 N3 O3'
_chemical_formula_weight         165.2
_chemical_name_systematic
;
3,4,5-Trimethyl-1,2,4-triazole trihydrate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0587(4)
_cell_length_b                   6.5923(2)
_cell_length_c                   13.4209(5)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.556
_cell_volume                     889.75(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae
<i>et al.</i>,  2006)
;
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17695
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                3958
_reflns_number_total             5341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213508
_cod_database_fobs_code          2213508