<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium bis(4-methylbenzenesulfonate)
Garza Rodríguez, Luis Ángel; Bernès, Sylvain; Elizondo Martínez, Perla; Nájera Martínez, Blanca; Rodríguez de Luna, Sara L.; Acta Crystallographica Section E 67 (2011) o3235–o3236; doi:10.1107/S1600536811045879

data_2232665
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium
 bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           FJ2471
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3235
_journal_page_last               o3236
_journal_paper_doi               10.1107/S1600536811045879
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H24 N4 2+, 2C7 H7 O3 S -'
_chemical_formula_moiety         'C16 H24 N4 2+, 2C7 H7 O3 S -'
_chemical_formula_sum            'C30 H38 N4 O6 S2'
_chemical_formula_weight         614.76
_chemical_melting_point          458
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium
bis(4-methylbenzenesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                101.40(2)
_cell_angle_beta                 100.06(3)
_cell_angle_gamma                97.80(3)
_cell_formula_units_Z            1
_cell_length_a                   5.753(2)
_cell_length_b                   9.512(3)
_cell_length_c                   14.493(5)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      4.77
_cell_volume                     753.5(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3505
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.59410
_exptl_absorpt_correction_T_min  0.51217
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.343
_refine_ls_extinction_coef       0.098(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0785P)^2^+0.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                2234
_reflns_number_total             2650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2471.cif
_cod_data_source_block           I
_cod_original_cell_volume        753.6(5)
_cod_database_code               2232665
_cod_database_fobs_code          2232665