(<i>E</i>)-2-[(3-Fluorophenyl)iminomethyl]-4-(trifluoromethoxy)phenol
Bingöl Alpaslan, Yelda; Alpaslan, Gökhan; Ağar, Ayşen; Işık, Şamil; Acta Crystallographica Section E 66 (2010) o510–; doi:10.1107/S1600536810002989

data_2225367
_publ_section_title
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 (<i>E</i>)-2-[(3-Fluorophenyl)iminomethyl]-4-(trifluoromethoxy)phenol
;
_journal_coeditor_code           SI2237
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o510
_journal_paper_doi               10.1107/S1600536810002989
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C14 H9 F4 N O2'
_chemical_formula_sum            'C14 H9 F4 N O2'
_chemical_formula_weight         299.22
_chemical_name_systematic
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(<i>E</i>)-2-[(3-Fluorophenyl)iminomethyl]-4-(trifluoromethoxy)phenol
;
_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                 100.910(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.223(2)
_cell_length_b                   7.0894(6)
_cell_length_c                   13.2479(19)
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.57
_cell_volume                     1311.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0544
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8512
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism.
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1261
_reflns_number_total             2581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2237.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225367
_cod_database_fobs_code          2225367