2-Amino-3-methylpyridinium Bromide Monohydrate
Coffey, T.; Robinson, W. T.; Turnbull, M. M.; Acta Crystallographica Section C 52 (1996) 248–250; doi:10.1107/S0108270195011139

data_2004449
_publ_section_title
;
 2-Amino-3-methylpyridinium Bromide Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              248
_journal_page_last               250
_journal_paper_doi               10.1107/S0108270195011139
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H9 N2 +, Br -, H2 O'
_chemical_formula_structural     '((C H3) (N H2) C5 H4 N) + Br - (H2 O)'
_chemical_formula_sum            'C6 H11 Br N2 O'
_chemical_formula_weight         207.08
_chemical_name_common            3-Map
_chemical_name_systematic
;
 2-amino-3-methylpyridinium bromide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                106.75(4)
_cell_angle_beta                 108.51(4)
_cell_angle_gamma                97.30(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9820(10)
_cell_length_b                   8.106(6)
_cell_length_c                   8.3890(10)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.49
_cell_volume                     418.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL/PC (Siemens, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1828
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        7.52
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.850
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1990)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         0.068
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0808P)^2^ + 0.9364P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1279
_refine_ls_wR_factor_obs         0.1079
_reflns_number_observed          1209
_reflns_number_total             1398
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1032.cif
_cod_data_source_block           3mpmnbr
_cod_original_cell_volume        418.4(3)
_cod_original_formula_sum        'C6 H11 Br N2 O1'
_cod_database_code               2004449