1,2-Bis[5-oxo-3-(<i>n</i>-propyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazol-4-yl]ethane dihydrate
Gonca Özdemir; Şamil I şık; Kemal Sancak; Selami Şaşmaz; Nazmi Turan Okumuşoğlu; Acta Crystallographica Section E 61 (2005) o2699–o2700; doi:10.1107/S1600536805022853

data_2206469
_publ_section_title
;1,2-Bis[5-oxo-3-(<i>n</i>-propyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazol-4-yl]ethane
 dihydrate
;
_journal_coeditor_code           IS6101
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2699
_journal_page_last               o2700
_journal_paper_doi               10.1107/S1600536805022853
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H20 N6 O2, 2H2 O'
_chemical_formula_moiety         'C12 H20 N6 O2, 2H2 O'
_chemical_formula_sum            'C12 H24 N6 O4'
_chemical_formula_weight         316.37
_chemical_name_systematic
;
1,2-Bis[5-oxo-3-(n-propyl)-4,5-dihydro-3H-1,2,4-triazol-4-yl]ethane dihydrate
;
_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                 112.655(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0125(12)
_cell_length_b                   8.5957(6)
_cell_length_c                   15.4586(12)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.86
_cell_volume                     1595.7(2)
_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    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5349
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism.
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                1470
_reflns_number_total             1887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206469
_cod_database_fobs_code          2206469