2,6-Diaminopyridinium perchlorate
Jazdoń, Monika; Radecka-Paryzek, Wanda; Kubicki, Maciej; Acta Crystallographica Section E 63 (2007) o3337–o3337; doi:10.1107/S1600536807031042

data_2214289
_publ_section_title
;
 2,6-Diaminopyridinium perchlorate
;
_journal_coeditor_code           KP2115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3337
_journal_page_last               o3337
_journal_paper_doi               10.1107/S1600536807031042
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H8 N3 +, Cl O4 -'
_chemical_formula_moiety         'C5 H8 N3 +, Cl O4 -'
_chemical_formula_sum            'C5 H8 Cl N3 O4'
_chemical_formula_weight         209.59
_chemical_name_systematic
;
2,6-Diaminopyridinium perchlorate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 100.535(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0007(8)
_cell_length_b                   10.3776(17)
_cell_length_c                   8.2345(14)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     420.13(12)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kuma KM-4-CCD four-circle'
_diffrn_measurement_method       '\w scan'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2095
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0437P)^2^+0.0483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                638
_reflns_number_total             868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C5 H8 Cl1 N3 O4'
_cod_database_code               2214289
_cod_database_fobs_code          2214289