3-(1<i>H</i>-Tetrazol-5-yl)pyridinium 3-(2<i>H</i>-tetrazol-5-yl)pyridinium dinitrate
Cui, Li-Jing; Acta Crystallographica Section E 65 (2009) o1684–; doi:10.1107/S160053680901839X

data_2222308
_publ_section_title
;
 3-(1<i>H</i>-Tetrazol-5-yl)pyridinium
 3-(2<i>H</i>-tetrazol-5-yl)pyridinium dinitrate
;
_journal_coeditor_code           HB2945
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1684
_journal_paper_doi               10.1107/S160053680901839X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H6 N5 +, N O3 -'
_chemical_formula_moiety         'C6 H6 N5 +, N O3 -'
_chemical_formula_sum            'C6 H6 N6 O3'
_chemical_formula_weight         210.17
_chemical_name_systematic
;
3-(1<i>H</i>-Tetrazol-5-yl)pyridinium 3-(2<i>H</i>-tetrazol-5-yl)pyridinium
dinitrate
;
_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                110.10(3)
_cell_angle_beta                 100.65(3)
_cell_angle_gamma                95.87(3)
_cell_formula_units_Z            4
_cell_length_a                   6.9157(14)
_cell_length_b                   10.575(2)
_cell_length_c                   13.346(3)
_cell_measurement_reflns_used    4035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     886.2(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      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9175
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0621P)^2^+0.11P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2272
_reflns_number_total             4035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2945.cif
_cod_data_source_block           I
_cod_original_cell_volume        886.2(3)
_cod_database_code               2222308
_cod_database_fobs_code          2222308