3,3'-Dimethyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one]
Ustabaş, Reşat; Çoruh, Ufuk; Ünlüer, Dilek; Hökelek, Tuncer; Ermiş, Emel; Acta Crystallographica Section E 66 (2010) o2615–; doi:10.1107/S1600536810037311

data_2227893
_publ_section_title
;
 3,3'-Dimethyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one]
;
_journal_coeditor_code           PK2267
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2615
_journal_paper_doi               10.1107/S1600536810037311
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H20 N6 O2'
_chemical_formula_moiety         'C12 H20 N6 O2'
_chemical_formula_sum            'C12 H20 N6 O2'
_chemical_formula_weight         280.34
_chemical_name_systematic
;
3,3'-Dimethyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-
5(4<i>H</i>)-one]
;
_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
_cell_angle_alpha                93.299(2)
_cell_angle_beta                 109.578(2)
_cell_angle_gamma                94.707(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3641(2)
_cell_length_b                   7.3034(2)
_cell_length_c                   7.7774(2)
_cell_measurement_reflns_used    1309
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.79
_cell_volume                     338.047(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6074
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0620P)^2^+0.0594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                1309
_reflns_number_total             1673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2267.cif
_cod_data_source_block           I
_cod_database_code               2227893
_cod_database_fobs_code          2227893