3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one] dihydrate
Yavuz Köysal; Şamil Işık; Kemal Sancak; Yasemin Ünver; Acta Crystallographica Section E 62 (2006) o3907–o3909; doi:10.1107/S1600536806031576

data_2210191
_publ_section_title
;3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one]
 dihydrate
;
_journal_coeditor_code           CV2091
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3907
_journal_page_last               o3909
_journal_paper_doi               10.1107/S1600536806031576
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H28 N6 O2, 2H2 O'
_chemical_formula_moiety         'C16 H28 N6 O2, 2H2 O'
_chemical_formula_sum            'C16 H32 N6 O4'
_chemical_formula_weight         372.47
_chemical_name_systematic
;3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1H-1,2,4-triazol-5(4H)-one]
 dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 100.416(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.7311(6)
_cell_length_b                   10.7183(8)
_cell_length_c                   12.6910(10)
_cell_measurement_reflns_used    17113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.50
_cell_volume                     1034.30(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.523
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0422
_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^)+(0.077P)^2^+0.2194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                1592
_reflns_number_total             2033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210191
_cod_database_fobs_code          2210191