(<i>S</i>)-2-(Pyrrolidinium-2-ylmethylsulfanyl)pyridinium dibromide
Zhang, Shuai; Wang, Yifeng; Xia, Aibao; Luo, Shuping; Acta Crystallographica Section E 64 (2008) o1142–; doi:10.1107/S1600536808008313

data_2218495
_publ_section_title
;
 (<i>S</i>)-2-(Pyrrolidinium-2-ylmethylsulfanyl)pyridinium dibromide
;
_journal_coeditor_code           PK2087
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1142
_journal_paper_doi               10.1107/S1600536808008313
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H16 N2 S 2+, 2Br -'
_chemical_formula_moiety         'C10 H16 N2 S 2+, 2(Br -)'
_chemical_formula_sum            'C10 H16 Br2 N2 S'
_chemical_formula_weight         356.12
_chemical_name_systematic
;
(<i>S</i>)-2-(Pyrrolidinium-2-ylmethylsulfanyl)pyridinium dibromide
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   8.9892(9)
_cell_length_b                   8.9892(9)
_cell_length_c                   15.4567(14)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.7
_cell_volume                     1081.66(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.293
_diffrn_measured_fraction_theta_max 1.293
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10585
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    5.757
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi,1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details 'Flack (1983), 1037 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.017(2)
_refine_ls_extinction_coef       385(18)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.7600\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                1902
_reflns_number_total             3169
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            pk2087.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H16 Br2 N2 S '
_cod_database_code               2218495