2-Methyl-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
Liping Wang; Huadong Yue; Xuefen Liu; Shuping Luo; Danqian Xu; Acta Crystallographica Section E 63 (2007) o4291–o4291; doi:10.1107/S1600536807048003

data_2216176
_publ_section_title
;
 2-Methyl-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
;
_journal_coeditor_code           YA2056
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4291
_journal_page_last               o4291
_journal_paper_doi               10.1107/S1600536807048003
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H18 N2 2+ , 2Br -'
_chemical_formula_moiety         'C11 H18 N2 2+ , 2Br -'
_chemical_formula_sum            'C11 H18 Br2 N2'
_chemical_formula_weight         338.08
_chemical_melting_point          148
_chemical_name_systematic
;
2-Methyl-1-(pyrrolidinium-2-ylmethyl)pyridinium dibromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.617(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.588(3)
_cell_length_b                   10.023(4)
_cell_length_c                   12.461(4)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1393.1(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    5.81
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.69
_refine_ls_extinction_coef       28(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0017Fo^2^ + 1.0\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                2192
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216176
_cod_database_fobs_code          2216176