2-Amino-5-(1<i>H</i>-tetrazol-5-yl)pyridinium chloride
Dai, Jing; Wen, Xiao-Chun; Acta Crystallographica Section E 64 (2008) o2232–; doi:10.1107/S1600536808031164

data_2219769
_publ_section_title
;
 2-Amino-5-(1<i>H</i>-tetrazol-5-yl)pyridinium chloride
;
_journal_coeditor_code           BH2196
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2232
_journal_paper_doi               10.1107/S1600536808031164
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H7 N6 +, Cl -'
_chemical_formula_moiety         'C6 H7 N6 +, Cl -'
_chemical_formula_sum            'C6 H7 Cl N6'
_chemical_formula_weight         198.63
_chemical_name_systematic
;
2-Amino-5-(1<i>H</i>-tetrazol-5-yl)pyridinium chloride
;
_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                 109.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.043(3)
_cell_length_b                   13.238(3)
_cell_length_c                   9.5766(19)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2687
_cell_volume                     1679.7(7)
_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      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16820
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0556P)^2^+0.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3123
_reflns_number_total             3855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2196.cif
_cod_data_source_block           I
_cod_original_cell_volume        1679.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219769
_cod_database_fobs_code          2219769