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_2016193
_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 O4 2+ , 2Cl - , H2 O'
_chemical_formula_moiety         'C17 H22 N4 O4 2+ , 2Cl - , H2 O'
_chemical_formula_sum            'C17 H24 Cl2 N4 O5'
_chemical_formula_weight         435.30
_chemical_melting_point          493
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(2-nitrobenzyl)propane-1,3-diammonium dichloride
monohydrate
;
_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                116.353(17)
_cell_angle_beta                 92.09(2)
_cell_angle_gamma                98.82(2)
_cell_formula_units_Z            2
_cell_length_a                   8.630(3)
_cell_length_b                   11.449(4)
_cell_length_c                   11.629(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      4.71
_cell_volume                     1010.3(6)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8783
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        4.95
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0317P)^2^+0.255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3585
_reflns_number_total             4456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3137.cif
_cod_data_source_block           I
_cod_original_cell_volume        1010.2(6)
_cod_database_code               2016193
_cod_database_fobs_code          2016193