4-[(<i>E</i>)-(2,4-Difluorophenyl)(hydroxyimino)methyl]piperidinium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Mallesha, L.; Mohana, K. N.; Acta Crystallographica Section E 65 (2009) o2365–o2366; doi:10.1107/S1600536809035363

data_2223596
_publ_section_title
;
 4-[(<i>E</i>)-(2,4-Difluorophenyl)(hydroxyimino)methyl]piperidinium
 picrate
;
_journal_coeditor_code           ZQ2003
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2365
_journal_page_last               o2366
_journal_paper_doi               10.1107/S1600536809035363
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H15 F2 N2 O +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C12 H15 F2 N2 O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C18 H17 F2 N5 O8'
_chemical_formula_weight         469.37
_chemical_name_systematic
;
4-[(<i>E</i>)-(2,4-Difluorophenyl)(hydroxyimino)methyl]piperidinium picrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.671(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0926(4)
_cell_length_b                   13.5364(8)
_cell_length_c                   24.0417(14)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      74.1
_cell_measurement_theta_min      4.9
_cell_volume                     1980.6(2)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         74.1
_diffrn_reflns_theta_min         4.9
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+1.0569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                3475
_reflns_number_total             3910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1980.63(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223596
_cod_database_fobs_code          2223596