2-Amino-5-bromopyridin-1-ium (2-amino-5-bromopyridine-κ<i>N</i>^1^)trichloridozincate
Fitriani; Hansongnern, Kanidtha; Leesakul, Nararak; Pakawatchai, Chaveng; Saithong, Saowanit; Acta Crystallographica Section E 69 (2013) m302–; doi:10.1107/S1600536813011884

data_2238078
_publ_section_title
;
 2-Amino-5-bromopyridin-1-ium
 (2-amino-5-bromopyridine-\k<i>N</i>^1^)trichloridozincate
;
_journal_coeditor_code           WM2739
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_paper_doi               10.1107/S1600536813011884
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H6 Br N2) [Zn Cl3 (C5 H5 Br N2)]'
_chemical_formula_moiety         'C5 H6 Br N2 +, C5 H5 Br Cl3 N2 Zn -'
_chemical_formula_sum            'C10 H11 Br2 Cl3 N4 Zn'
_chemical_formula_weight         518.77
_chemical_name_systematic
;
2-Amino-5-bromopyridin-1-ium
(2-amino-5-bromopyridine-\k<i>N</i>^1^)trichloridozincate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4238(4)
_cell_length_b                   13.6544(6)
_cell_length_c                   13.5679(6)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.15
_cell_volume                     1691.40(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% \w scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.644
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0386P)^2^+2.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                2491
_reflns_number_total             2979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2739.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238078
_cod_database_fobs_code          2238078