Crystal structure of 3-amino-1-propylpyridinium bromide
Venkatesan, P.; Rajakannan, V.; Thamotharan, S.; Acta Crystallographica Section E 70 (2014) 580–583; doi:10.1107/S1600536814025665

data_2240264
_publ_section_title
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 Crystal structure of 3-amino-1-propylpyridinium bromide
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_journal_coeditor_code           SU5025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              580
_journal_page_last               583
_journal_paper_doi               10.1107/S1600536814025665
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H13 N2 +, Br -'
_chemical_formula_moiety         'C8 H13 N2 +, Br -'
_chemical_formula_sum            'C8 H13 Br N2'
_chemical_formula_weight         217.11
_chemical_name_systematic
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3-Amino-1-propylpyridinium bromide
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.29370(10)
_cell_length_b                   17.4137(3)
_cell_length_c                   26.9626(4)
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.78
_cell_volume                     3894.05(10)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
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_computing_data_collection
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SMART (Bruker, 2008)
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_computing_data_reduction
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SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008) and PLATON (Spek, 2009)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2008)
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       Prismolourec
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.315
_refine_ls_extinction_coef       0.00312(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2698
_reflns_number_total             4491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5025sup1.cif
_cod_data_source_block           I
_cod_database_code               2240264
_cod_database_fobs_code          2240264
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.681
_shelx_hkl_checksum              18464
_shelx_res_checksum              32011
_shelxl_version_number           2014/6