Bis(2-bromoethyl)ammonium bromide
Padayachy, Kamentheren; Fernandes, Manuel A.; Marques, Helder M.; de Sousa, Alvaro S.; Acta Crystallographica Section E 68 (2012) o2570–o2571; doi:10.1107/S1600536812033417

data_2235919
_publ_section_title
;
 Bis(2-bromoethyl)ammonium bromide
;
_journal_coeditor_code           LR2074
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2570
_journal_page_last               o2571
_journal_paper_doi               10.1107/S1600536812033417
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H10 Br2 N +, Br -'
_chemical_formula_moiety         'C4 H10 Br2 N +, Br -'
_chemical_formula_sum            'C4 H10 Br3 N'
_chemical_formula_weight         311.86
_chemical_name_systematic
;
bis(2-bromoethyl)ammonium bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 117.450(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8861(13)
_cell_length_b                   7.4891(6)
_cell_length_c                   17.1018(18)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.68
_cell_volume                     1805.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT-NT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1427
_diffrn_reflns_av_sigmaI/netI    0.1940
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10233
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    13.324
_exptl_absorpt_correction_T_max  0.5523
_exptl_absorpt_correction_T_min  0.0826
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[face indexed absorption corrections carried out with XPREP (Bruker,
2005)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.125
_refine_diff_density_min         -2.010
_refine_ls_abs_structure_details 'Flack (1983), 2573 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.1073
_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^)+(0.1648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2555
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                4058
_reflns_number_total             6819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235919
_cod_database_fobs_code          2235919