<i>N</i>,<i>N</i>'-Bis(2-azaniumylbenzyl)ethane-1,2-diaminium tetrachloride
Garza Rodríguez, Luis Ángel; Bernès, Sylvain; Elizondo Martínez, Perla; Nájera Martínez, Blanca; Pérez Rodríguez, Nancy; Acta Crystallographica Section E 67 (2011) o3237–o3238; doi:10.1107/S1600536811045880

data_2232666
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-azaniumylbenzyl)ethane-1,2-diaminium
 tetrachloride
;
_journal_coeditor_code           FJ2472
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3237
_journal_page_last               o3238
_journal_paper_doi               10.1107/S1600536811045880
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H26 N4 4+, 4Cl -'
_chemical_formula_moiety         'C16 H26 N4 4+, 4(Cl -)'
_chemical_formula_sum            'C16 H26 Cl4 N4'
_chemical_formula_weight         416.21
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-azaniumylbenzyl)ethane-1,2-diaminium tetrachloride
;
_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           SHELXL97
_cell_angle_alpha                117.773(10)
_cell_angle_beta                 101.826(14)
_cell_angle_gamma                94.387(16)
_cell_formula_units_Z            2
_cell_length_a                   8.6827(13)
_cell_length_b                   11.4831(17)
_cell_length_c                   11.7317(17)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.40
_cell_measurement_theta_min      4.83
_cell_volume                     992.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6618
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.60704
_exptl_absorpt_correction_T_min  0.55183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0329P)^2^+0.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                3185
_reflns_number_total             4022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2472.cif
_cod_data_source_block           I
_cod_database_code               2232666
_cod_database_fobs_code          2232666