2-{4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]phenyl}benzonitrile
Dai, Wei; Fu, Da-Wei; Acta Crystallographica Section E 64 (2008) o1444–; doi:10.1107/S1600536808017959

data_2218971
_publ_section_title
;
 2-{4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]phenyl}benzonitrile
;
_journal_coeditor_code           DN2354
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1444
_journal_paper_doi               10.1107/S1600536808017959
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H14 N6'
_chemical_formula_moiety         'C20 H14 N6'
_chemical_formula_sum            'C20 H14 N6'
_chemical_formula_weight         338.37
_chemical_name_systematic
;
2-{4-[5-(3-pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]phenyl}benzonitrile
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.24(2)
_cell_angle_beta                 69.08(2)
_cell_angle_gamma                83.52(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2096(9)
_cell_length_b                   13.3071(16)
_cell_length_c                   13.709(2)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4659
_cell_measurement_theta_min      3.4242
_cell_volume                     1695.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18012
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+0.086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                3834
_reflns_number_total             8011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2354.cif
_cod_data_source_block           I
_cod_database_code               2218971
_cod_database_fobs_code          2218971