<i>rac</i>-2,2'-Bipiperidine-1,1'-diium dibromide
Laars, Marju; Ausmees, Kerti; Kudrjashova, Marina; Kanger, Tõnis; Werner, Franz; Acta Crystallographica Section E 67 (2011) o1324–; doi:10.1107/S1600536811016084

data_2230370
_publ_section_title
;
 <i>rac</i>-2,2'-Bipiperidine-1,1'-diium dibromide
;
_journal_coeditor_code           IS2700
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1324
_journal_paper_doi               10.1107/S1600536811016084
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H22 N2 2+, 2Br -'
_chemical_formula_moiety         'C10 H22 N2 2+, 2(Br -)'
_chemical_formula_sum            'C10 H22 Br2 N2'
_chemical_formula_weight         330.12
_chemical_name_common            M101
_chemical_name_systematic
;
<i>rac</i>-2,2'-Bipiperidine-1,1'-diium dibromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.687(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.789(2)
_cell_length_b                   10.6403(18)
_cell_length_c                   11.6632(17)
_cell_measurement_reflns_used    1621
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.8482
_cell_measurement_theta_min      2.6368
_cell_volume                     1393.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       '<i>GIS</i> (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4225
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    5.787
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_correction_T_min  0.1513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.939
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0000P)^2^+0.0285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                1012
_reflns_number_total             1225
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230370
_cod_database_fobs_code          2230370