(<i>E</i>)-4-{2-[(2-Hydroxynaphthalen-1-yl)methylidene]hydrazinecarbonyl}pyridinium nitrate
Bikas, Rahman; Hosseini Monfared, Hassan; Lis, Tadeusz; Siczek, Milosz; Acta Crystallographica Section E 68 (2012) o367–o368; doi:10.1107/S160053681200061X

data_2233455
_publ_section_title
;
 (<i>E</i>)-4-{2-[(2-Hydroxynaphthalen-1-yl)methylidene]hydrazinecarbonyl}pyridinium
 nitrate
;
_journal_coeditor_code           GO2040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o367
_journal_page_last               o368
_journal_paper_doi               10.1107/S160053681200061X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 N3 O2 +, N O3 -'
_chemical_formula_moiety         'C17 H14 N3 O2 +, N O3 -'
_chemical_formula_sum            'C17 H14 N4 O5'
_chemical_formula_weight         354.32
_chemical_name_common
'2-Hydroxyl-1-naphthaldehyde isonicotinoyl hydrazone nitrate'
_chemical_name_systematic
;
(<i>E</i>)-4-{2-[(2-Hydroxynaphthalen-1-
yl)methylidene]hydrazinecarbonyl}pyridinium nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.19(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.695(3)
_cell_length_b                   6.375(2)
_cell_length_c                   28.955(9)
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     1588.6(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction
Xcalibur PX kappa-geometry diffractometer with an Onyx CCD
camera
;
_diffrn_measurement_method       'omega and phi'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12608
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3368
_reflns_number_total             5046
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233455
_cod_database_fobs_code          2233455