4-[(2<i>H</i>-Tetrazol-2-yl)methyl]benzonitrile
Xing, Zheng; Qu, Zhi-Rong; Acta Crystallographica Section E 64 (2008) o445–o445; doi:10.1107/S1600536808000809

data_2217574
_publ_section_title
;
 4-[(2<i>H</i>-Tetrazol-2-yl)methyl]benzonitrile
;
_journal_coeditor_code           KP2157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o445
_journal_page_last               o445
_journal_paper_doi               10.1107/S1600536808000809
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H7 N5'
_chemical_formula_moiety         'C9 H7 N5'
_chemical_formula_sum            'C9 H7 N5'
_chemical_formula_weight         185.20
_chemical_name_common            4-((2H-tetrazol-2-yl)methyl)benzonitrile
_chemical_name_systematic
;
4-[(2H-Tetrazol-2-yl)methyl]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_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.088(3)
_cell_angle_beta                 77.844(3)
_cell_angle_gamma                72.600(5)
_cell_formula_units_Z            2
_cell_length_a                   5.7514(8)
_cell_length_b                   7.4029(10)
_cell_length_c                   11.3511(12)
_cell_measurement_reflns_used    655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3487
_cell_measurement_theta_min      3.2782
_cell_volume                     448.64(10)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4114
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.156
_refine_ls_extinction_coef       0.044(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                923
_reflns_number_total             1720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2157.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217574
_cod_database_fobs_code          2217574