2-(5-{6-[5-(Pyrazin-2-yl)-1<i>H</i>-1,2,4-triazol-3-yl]pyridin-2-yl}-1<i>H</i>-1,2,4-triazol-3-yl)pyrazine
Xu, Zhouqing; Sun, Yanchun; Wang, Qiang; Acta Crystallographica Section E 67 (2011) o2457–; doi:10.1107/S1600536811034520

data_2231639
_publ_section_title
;
 2-(5-{6-[5-(Pyrazin-2-yl)-1<i>H</i>-1,2,4-triazol-3-yl]pyridin-2-yl}-1<i>H</i>-1,2,4-triazol-3-yl)pyrazine
;
_journal_coeditor_code           NG5216
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2457
_journal_paper_doi               10.1107/S1600536811034520
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H11 N11'
_chemical_formula_moiety         'C17 H11 N11'
_chemical_formula_sum            'C17 H11 N11'
_chemical_formula_weight         369.37
_chemical_name_systematic
;2-(5-{6-[5-(Pyrazin-2-yl)-1<i>H</i>-1,2,4-triazol-3-yl]pyridin-2-yl}-1<i>H</i>-
1,2,4-triazol-3-yl)pyrazine
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.751(2)
_cell_length_b                   13.721(3)
_cell_length_c                   11.385(2)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1161
_cell_measurement_theta_min      1.9407
_cell_volume                     1639.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17628
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0420P)^2^+0.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2896
_reflns_number_total             3204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2231639
_cod_database_fobs_code          2231639