1,1'-Dimethyl-1,1'-(butane-1,4-diyl)dipyrrolidinium dibromide methanol disolvate
Yang, Yu-Lin; Wang, Wen-Jiu; Li, Wen-Hui; Fan, Rui-Qing; Acta Crystallographica Section E 64 (2008) o417–o417; doi:10.1107/S1600536808000172

data_2217661
_publ_section_title
;
 1,1'-Dimethyl-1,1'-(butane-1,4-diyl)dipyrrolidinium dibromide methanol
 disolvate
;
_journal_coeditor_code           SJ2458
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o417
_journal_page_last               o417
_journal_paper_doi               10.1107/S1600536808000172
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H30 N2 2+, 2Br -, 2C H4 O'
_chemical_formula_moiety         'C14 H30 N2 2+, 2Br -, 2C H4 O'
_chemical_formula_sum            'C16 H38 Br2 N2 O2'
_chemical_formula_weight         450.30
_chemical_name_systematic
;
1,1'-Dimethyl-1,1'-(Butane-1,4-diyl)dipyrrolidinium bromide
methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4919(7)
_cell_length_b                   12.4861(13)
_cell_length_c                   12.9683(13)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.26
_cell_volume                     1051.10(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5618
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.4573
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.1193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                1681
_reflns_number_total             2013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2458.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217661
_cod_database_fobs_code          2217661