(<i>Z</i>)-6-[(2-Fluorophenyliminio)methylene]-2,3-dihydroxyphenolate
Petek, Hande; Albayrak, Çi̇ğdem; Ağar, Erbi̇l; Kalkan, Hüseyi̇n; Acta Crystallographica Section E 62 (2006) o3685–o3687; doi:10.1107/S1600536806029606

data_2210147
_publ_section_title
;
 (<i>Z</i>)-6-[(2-Fluorophenyliminio)methylene]-2,3-dihydroxyphenolate
;
_journal_coeditor_code           CI2106
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3685
_journal_page_last               o3687
_journal_paper_doi               10.1107/S1600536806029606
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H10 F N O3'
_chemical_formula_moiety         'C13 H10 F N O3'
_chemical_formula_sum            'C13 H10 F N O3'
_chemical_formula_weight         247.22
_chemical_name_common
;
(Z)-6-[(2-Fluorophenylamino)methylene]-2,3-dihydroxycyclohexa-2,4-dienone
;
_chemical_name_systematic
;
(Z)-6-[(2-Fluorophenylininio)methylene]-2,3-dihydroxyphenolate
;
_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                 101.185(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5456(11)
_cell_length_b                   6.8521(4)
_cell_length_c                   14.0447(14)
_cell_measurement_reflns_used    7428
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.54
_cell_volume                     1089.99(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12517
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9368
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1263
_reflns_number_total             2076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2106.cif
_cod_data_source_block           I
_cod_original_cell_volume        1089.99(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210147
_cod_database_fobs_code          2210147