2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine dihydrate
Jiao, De-quan; Han, Xiao Tong; Zhou, Qiong; Wang, Ying; Acta Crystallographica Section E 67 (2011) o2944–; doi:10.1107/S1600536811041687

data_2232253
_publ_section_title
;
 2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine dihydrate
;
_journal_coeditor_code           GO2026
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2944
_journal_paper_doi               10.1107/S1600536811041687
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H7 N7 , 2H2 O'
_chemical_formula_moiety         'C9 H7 N7 , 2(H2 O)'
_chemical_formula_sum            'C9 H11 N7 O2'
_chemical_formula_weight         249.25
_chemical_name_systematic
;
2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.7211(17)
_cell_length_b                   17.921(3)
_cell_length_c                   19.603(4)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.38
_cell_volume                     3414.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      566(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19614
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0378P)^2^+0.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3151
_reflns_number_total             6030
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2026.cif
_cod_data_source_block           I
_cod_original_cell_volume        3414.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232253
_cod_database_fobs_code          2232253