<i>N</i>-Benzyl-4-(hydroxyiminomethyl)pyridinium bromide
Renata Odžak; Halasz, Ivan; Srđanka Tomić; Dubravka Matković Čalogović; Acta Crystallographica Section E 62 (2006) o2423–o2424; doi:10.1107/S1600536806018356

data_2209236
_publ_section_title
;
 <i>N</i>-Benzyl-4-(hydroxyiminomethyl)pyridinium bromide
;
_journal_coeditor_code           KP2018
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2423
_journal_page_last               o2424
_journal_paper_doi               10.1107/S1600536806018356
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H13 N2 O +, Br -'
_chemical_formula_moiety         'C13 H13 N2 O +, Br -'
_chemical_formula_sum            'C13 H13 Br N2 O'
_chemical_formula_weight         293.16
_chemical_name_common
;
N-Benzyl-4-(hydroxyiminomethyl)pyridinium bromide
;
_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                 90.918(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.365(2)
_cell_length_b                   9.556(2)
_cell_length_c                   13.297(3)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.6
_cell_volume                     1316.9(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       \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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4817
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         4.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rounded block'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1851
_reflns_number_total             2571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209236
_cod_database_fobs_code          2209236