N,N′-Dibenzylethylenediammonium dichloride
Marmande, Mary Helene; Baxter, Bailey N.; Zeller, Matthias; Forbes, David C.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1130–1134; doi:10.1107/S205698902400954X

data_2023281
_publ_section_title
;
 N,N&#x2032;-Dibenzylethylenediammonium dichloride
;
_journal_coeditor_code           YY2013
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1130
_journal_page_last               1134
_journal_paper_doi               10.1107/S205698902400954X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C16 H22 N2 2+, 2Cl -'
_chemical_formula_moiety         'C16 H22 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C16 H22 Cl2 N2'
_chemical_formula_weight         313.25
_chemical_name_common
;
<i>N</i>,<i>N</i>'-Dibenzylethylenediammonium dichloride
;
_chemical_name_systematic
;
Benzyl[2-(benzylazaniumyl)ethyl]azanium dichloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 91.111(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1738(4)
_cell_length_b                   7.2872(4)
_cell_length_c                   32.0348(18)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.9810
_cell_measurement_theta_min      5.5242
_cell_volume                     1674.37(16)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2022)
;
_computing_data_collection
;
APEX4 v2022.10-1 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b),
<i>ShelXle</i> Rev1580 (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            38723
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.423
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.188
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.4315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3295
_reflns_number_total             3643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yy2013.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023281.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023281
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.685
_shelx_hkl_checksum              83494
_shelx_res_checksum              58859