3-{[(<i>E</i>)-(2-Hydroxynaphthalen-1-yl)methylidene]amino}pyridinium perchlorate
Damous, Maamar; Dénès, George; Bouacida, Sofiane; Hamlaoui, Meriem; Merazig, Hocine; Daran, Jean-Claude; Acta Crystallographica Section E 69 (2013) o1460–o1461; doi:10.1107/S1600536813023015

data_2238581
_publ_section_title
;
 3-{[(<i>E</i>)-(2-Hydroxynaphthalen-1-yl)methylidene]amino}pyridinium
 perchlorate
;
_journal_coeditor_code           XU5730
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1460
_journal_page_last               o1461
_journal_paper_doi               10.1107/S1600536813023015
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H13 N2 O +, Cl O4 -'
_chemical_formula_moiety         'C16 H13 N2 O, Cl O4'
_chemical_formula_sum            'C16 H13 Cl N2 O5'
_chemical_formula_weight         348.73
_chemical_name_systematic
;
3-{[(<i>E</i>)-(2-Hydroxynaphthalen-1-yl)methylidene]amino}pyridinium
perchlorate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5043(9)
_cell_length_b                   14.6915(19)
_cell_length_c                   15.398(3)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.386
_cell_measurement_theta_min      2.981
_cell_volume                     1471.4(4)
_computing_cell_refinement       'CrysAlis Pro (Agilent, 2011)'
_computing_data_collection       'CrysAlis Pro (Agilent, 2011)'
_computing_data_reduction        'CrysAlis Pro (Agilent, 2011)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
and DIAMOND (Brandenburg & Berndt, 2001)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire1)'
_diffrn_measurement_method       '\w scans'
_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  0.0685
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9582
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2011)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.278
_refine_ls_abs_structure_details 'Flack (1983), 1362 Friedel pairs'
_refine_ls_abs_structure_Flack   0.43(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1695
_reflns_number_total             3369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5730.cif
_cod_data_source_block           I
_cod_database_code               2238581
_cod_database_fobs_code          2238581