(<i>E</i>)-3-[(2-Fluorophenylimino)methyl]benzene-1,2-diol
Temel, Ersin; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o2642–o2642; doi:10.1107/S1600536807018612

data_2213308
_publ_section_title
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 (<i>E</i>)-3-[(2-Fluorophenylimino)methyl]benzene-1,2-diol
;
_journal_coeditor_code           FJ2014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2642
_journal_page_last               o2642
_journal_paper_doi               10.1107/S1600536807018612
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H10 F1 N1 O2'
_chemical_formula_moiety         'C13 H10 F1 N1 O2'
_chemical_formula_sum            'C13 H10 F N O2'
_chemical_formula_weight         231.22
_chemical_melting_point          410.5(5)
_chemical_name_systematic
;
(E)-3-[(2-Fluorophenylimino)methyl]benzene-1,2-diol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.307(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6262(14)
_cell_length_b                   6.1497(4)
_cell_length_c                   14.5103(14)
_cell_measurement_reflns_used    10732
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.79
_cell_volume                     1080.42(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            15801
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.139
_refine_ls_extinction_coef       0.0054(7)
_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   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1208
_reflns_number_total             2525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '410-411' was changed to '410.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '410-411' was changed to '410.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1080.42(17)
_cod_original_sg_symbol_Hall     '-P 2 ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H10 F1 N1 O2 '
_cod_database_code               2213308
_cod_database_fobs_code          2213308