Crystal structure of <i>N</i>^1^-benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diaminium dichloride
Singh, Pushpendra; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) o911–o912; doi:10.1107/S1600536814015797

data_2239884
_publ_section_title
;
 Crystal structure of
 <i>N</i>^1^-benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diaminium
 dichloride
;
_journal_coeditor_code           HB7244
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o911
_journal_page_last               o912
_journal_paper_doi               10.1107/S1600536814015797
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H22 N2 2+, 2Cl -'
_chemical_formula_moiety         'C12 H22 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C12 H22 Cl2 N2'
_chemical_formula_weight         265.21
_chemical_name_systematic
'<i>N</i>^1^-Benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diaminium dichloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.372(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6744(7)
_cell_length_b                   22.384(3)
_cell_length_c                   5.9991(7)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.40
_cell_measurement_theta_min      3.95
_cell_volume                     734.72(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Agilent Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2002
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.585
_diffrn_reflns_theta_min         3.950
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.624
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+1.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                1961
_reflns_number_total             1986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7244sup1.cif
_cod_data_source_block           I
_cod_database_code               2239884
_cod_database_fobs_code          2239884
_shelx_hkl_checksum              74559
_shelx_res_checksum              80772
_shelxl_version_number           .2013