Bis{(<i>E</i>)-3-[(2-hydroxybenzylidene)amino]propyl}ammonium chloride
AlDamen, Murad A.; Haddad, Salim F.; Acta Crystallographica Section E 68 (2012) o3314–; doi:10.1107/S1600536812045424

data_2236879
_publ_section_title
;
 Bis{(<i>E</i>)-3-[(2-hydroxybenzylidene)amino]propyl}ammonium chloride
;
_journal_coeditor_code           GO2068
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3314
_journal_paper_doi               10.1107/S1600536812045424
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H26 N3 O2 +, Cl -'
_chemical_formula_moiety         'C20 H26 N3 O2 +, Cl -'
_chemical_formula_sum            'C20 H26 Cl N3 O2'
_chemical_formula_weight         375.88
_chemical_name_systematic
;
Bis{(<i>E</i>)-3-[(2-hydroxybenzylidene)amino]propyl}ammonium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9848(3)
_cell_length_b                   38.714(2)
_cell_length_c                   10.3299(7)
_cell_measurement_reflns_used    2556
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.3113
_cell_measurement_theta_min      3.6767
_cell_volume                     1993.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8874
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009), based on expressions derived
from
Clark & Reid (1995)]
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.5183
_exptl_crystal_size_mid          0.3687
_exptl_crystal_size_min          0.0399
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0141P)^2^+6.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                1654
_reflns_number_total             2040
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2068.cif
_cod_data_source_block           I
_cod_database_code               2236879
_cod_database_fobs_code          2236879