Crystal structure of 2,6-diaminopyridinium chloride
Mastalir, Matthias; Schroffenegger, Martina; Stöger, Berthold; Weil, Matthias; Kirchner, Karl; Acta Crystallographica Section E 72 (2016) 331–333; doi:10.1107/S2056989016002425

data_2241552
_publ_section_title
;
 Crystal structure of 2,6-diaminopyridinium chloride
;
_journal_coeditor_code           HB7564
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              331
_journal_page_last               333
_journal_paper_doi               10.1107/S2056989016002425
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C5 H8 N3+, Cl-'
_chemical_formula_moiety         '(C5 H8 N3)+, Cl-'
_chemical_formula_sum            'C5 H8 Cl N3'
_chemical_formula_weight         145.6
_chemical_name_systematic
;
2,6-Diaminopyridin-1-ium chloride
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.710(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8046(10)
_cell_length_b                   9.0459(9)
_cell_length_c                   6.8108(7)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      2.9
_cell_volume                     661.11(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al</i>.,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9529
_diffrn_reflns_theta_full        35.03
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4623
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.24
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.0299
_refine_ls_shift/su_mean         0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                1407
_reflns_number_total             1538
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb7564sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2241552
_cod_database_fobs_code          2241552