4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]benzonitrile
Hu, Bin; Acta Crystallographica Section E 64 (2008) o973–; doi:10.1107/S1600536808009550

data_2218384
_publ_section_title
;
 4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]benzonitrile
;
_journal_coeditor_code           DN2333
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o973
_journal_paper_doi               10.1107/S1600536808009550
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 N6'
_chemical_formula_moiety         'C14 H10 N6'
_chemical_formula_sum            'C14 H10 N6'
_chemical_formula_weight         262.28
_chemical_name_systematic
;
4-[5-(3-Pyridyl)-2<i>H</i>-tetrazol-2-ylmethyl]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                94.61(3)
_cell_angle_beta                 104.95(3)
_cell_angle_gamma                111.11(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0452(16)
_cell_length_b                   8.7081(17)
_cell_length_c                   10.171(2)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4658
_cell_measurement_theta_min      3.4242
_cell_volume                     630.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6638
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0473P)^2^+0.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2063
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2333.cif
_cod_data_source_block           I
_cod_database_code               2218384
_cod_database_fobs_code          2218384