Acyclic Schiff base salts derived from 1,3-diaminopropane and 1,3-diamino-2-hydroxypropane
Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Nájera, Blanca; Elizondo, Perla; Acta Crystallographica Section C 63 (2007) o597–o599; doi:10.1107/S010827010704156X

data_2016194
_publ_section_title
;
 Acyclic Schiff base salts derived from 1,3-diaminopropane and
 1,3-diamino-2-hydroxypropane
;
_journal_coeditor_code           GD3137
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o597
_journal_page_last               o599
_journal_paper_doi               10.1107/S010827010704156X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H22 N4 O5 2+ , 2Cl -'
_chemical_formula_moiety         'C17 H22 N4 O5 2+ , 2Cl -'
_chemical_formula_sum            'C17 H22 Cl2 N4 O5'
_chemical_formula_weight         433.29
_chemical_name_systematic
;2-hydroxy-<i>N</i>,<i>N</i>'-bis(2-nitrobenzyl)propane-1,3-diammonium
 dichloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELTXL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.075(2)
_cell_length_b                   15.844(8)
_cell_length_c                   18.554(6)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.56
_cell_measurement_theta_min      3.92
_cell_volume                     2079.8(14)
_computing_cell_refinement       'XSCANS (Siemens, 1999)'
_computing_data_collection       'XSCANS (Siemens, 1999)'
_computing_data_reduction        'XSCANS (Siemens, 1999)'
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6209
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        10.20
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details 'Flack (1983), with 1557 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0581P)^2^+0.84P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2729
_reflns_number_total             3692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3137.cif
_cod_data_source_block           II
_cod_database_code               2016194
_cod_database_fobs_code          2016194