(<i>S</i>)-2-Amino-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
Yifeng Wang; Shuai Zhang; Aibao Xia; Shuping Luo; Danqian Xu; Acta Crystallographica Section E 64 (2008) o473–o473; doi:10.1107/S1600536808001128

data_2217464
_publ_section_title
;
 (<i>S</i>)-2-Amino-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
;
_journal_coeditor_code           CS2067
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o473
_journal_page_last               o473
_journal_paper_doi               10.1107/S1600536808001128
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H17 N3 2+, 2Br -'
_chemical_formula_moiety         'C10 H17 N3 2+, 2(Br -)'
_chemical_formula_sum            'C10 H17 Br2 N3'
_chemical_formula_weight         339.07
_chemical_name_systematic
;
(S)-2-Amino-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.4830(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.5509(5)
_cell_length_b                   6.1755(3)
_cell_length_c                   10.8474(6)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     674.14(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2004)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6601
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    6.006
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             336.00
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details 'Flack (1983), 1013 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_coef       48(6)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2681
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.9800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1943
_reflns_number_total             2681
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cs2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H17 Br2 N3 '
_cod_database_code               2217464
_cod_database_fobs_code          2217464