<i>N</i>,<i>N</i>'-Bis(2-ammoniobenzyl)ethane-1,2-diammonium‒nitrate‒perchlorate (1/1.5/2.5)
Garza Rodríguez, Luis Angel; Bernès, Sylvain; Nájera Martínez, Blanca; Elizondo Martínez, Perla; Pérez Rodríguez, Nancy; Acta Crystallographica Section E 65 (2009) o2995–; doi:10.1107/S160053680904519X

data_2224473
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis(2-ammoniobenzyl)ethane-1,2-diammonium--nitrate--perchlorate
 (1/1.5/2.5)
;
_journal_coeditor_code           VM2008
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2995
_journal_paper_doi               10.1107/S160053680904519X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H26 N4 4+, 2.5Cl O4 -, 1.5N O3 -'
_chemical_formula_moiety         'C16 H26 N4 4+, 2.5(Cl O4 -), 1.5(N O3 -)'
_chemical_formula_sum            'C16 H26 Cl2.5 N5.5 O14.5'
_chemical_formula_weight         616.05
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-ammoniobenzyl)ethane-1,2-diammonium--nitrate--
perchlorate (1/1.5/2.5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 106.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.427(3)
_cell_length_b                   12.637(3)
_cell_length_c                   11.834(3)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      4.95
_cell_volume                     1205.4(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6392
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1757
_reflns_number_total             2125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H26 Cl2.50 N5.50 O14.50'
_cod_database_code               2224473
_cod_database_fobs_code          2224473