<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium dinitrate
Garza Rodríguez, Luis Ángel; Elizondo Martínez, Perla; Bernès, Sylvain; Nájera Martínez, Blanca; Pérez Rodríguez, Nancy; Acta Crystallographica Section E 69 (2013) o1643–o1644; doi:10.1107/S1600536813027475

data_2238775
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium dinitrate
;
_journal_coeditor_code           RK2415
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1643
_journal_page_last               o1644
_journal_paper_doi               10.1107/S1600536813027475
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H24 N4 2+, 2N O3 -'
_chemical_formula_moiety         'C16 H24 N4 2+, 2(N O3 -)'
_chemical_formula_sum            'C16 H24 N6 O6'
_chemical_formula_weight         396.41
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium dinitrate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_c                   30.069(13)
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_cell_measurement_temperature    298(2)
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_cell_volume                     1912.3(18)
_computing_cell_refinement       '<i>XSCANS</i> (Siemens, 1996)'
_computing_data_collection       '<i>XSCANS</i> (Siemens, 1996)'
_computing_data_reduction        '<i>XSCANS</i> (Siemens, 1996)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>SHELXL2013</i> (Sheldrick, 2008)'
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_computing_structure_solution    '<i>SHELXS2013</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
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_diffrn_reflns_limit_k_min       -3
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_min         2.710
_diffrn_standards_decay_%        1.5
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.305
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2013</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.612
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.613
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0612
_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^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1501
_reflns_number_total             2473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2415.cif
_cod_data_source_block           I
_cod_original_cell_volume        1912.1(18)
_cod_database_code               2238775
_shelx_hkl_checksum              84847
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