Bis(2-chlorobenzyl)dimethylammonium bromide
Mahmud, Tariq; Iqbal, Javed; Elsegood, Mark R. J.; McKee, Vickie; Acta Crystallographica Section E 65 (2009) o1570–o1571; doi:10.1107/S160053680902159X

data_2222384
_publ_section_title
;
 Bis(2-chlorobenzyl)dimethylammonium bromide
;
_journal_coeditor_code           JH2078
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1570
_journal_page_last               o1571
_journal_paper_doi               10.1107/S160053680902159X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H18 Cl2 N +, Br -'
_chemical_formula_moiety         'C16 H18 Cl2 N +, Br -'
_chemical_formula_sum            'C16 H18 Br Cl2 N'
_chemical_formula_weight         375.12
_chemical_name_systematic
;
Bis(2-chlorobenzyl)dimethylammonium bromide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.411(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9427(5)
_cell_length_b                   8.9771(4)
_cell_length_c                   15.0759(6)
_cell_measurement_reflns_used    8351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.33
_cell_volume                     1602.80(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13470
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.7575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                3462
_reflns_number_total             3816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222384
_cod_database_fobs_code          2222384