1-Bromomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
Finke, Aaron D.; Gray, Danielle L.; Moore, Jeffrey S.; Acta Crystallographica Section E 66 (2010) o377–; doi:10.1107/S1600536810000292

data_2225086
_publ_section_title
;
 1-Bromomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
;
_journal_coeditor_code           PK2223
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o377
_journal_paper_doi               10.1107/S1600536810000292
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H14 Br N2 +, Br -'
_chemical_formula_moiety         'C7 H14 Br N2 +, Br -'
_chemical_formula_sum            'C7 H14 Br2 N2'
_chemical_formula_weight         286.02
_chemical_name_systematic
;
1-Bromomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1100(3)
_cell_length_b                   11.8085(5)
_cell_length_c                   11.7702(5)
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.34
_cell_volume                     988.21(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 1994)
;
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7347
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    8.147
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.1511
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL and XPREP; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983), 468 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0248P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                954
_reflns_number_total             991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2223.cif
_cod_data_source_block           I
_cod_database_code               2225086
_cod_database_fobs_code          2225086