4-Chloro-2-[(<i>E</i>)-(4-fluorophenyl)iminomethyl]phenol
Feng, Tian-Jun; Acta Crystallographica Section E 70 (2014) o42–; doi:10.1107/S1600536813033278

data_2239144
_publ_section_title
;
 4-Chloro-2-[(<i>E</i>)-(4-fluorophenyl)iminomethyl]phenol
;
_journal_coeditor_code           ZL2572
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o42
_journal_paper_doi               10.1107/S1600536813033278
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H9 Cl F N O'
_chemical_formula_moiety         'C13 H9 Cl F N O'
_chemical_formula_sum            'C13 H9 Cl F N O'
_chemical_formula_weight         249.66
_chemical_name_systematic
;
4-Chloro-2-[(<i>E</i>)-(4-fluorophenyl)iminomethyl]phenol
;
_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 94.153(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5140(9)
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_cell_measurement_reflns_used    3100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     1117.4(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6481
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_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
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_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                1143
_reflns_number_total             2016
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2572sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1117.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239144
_cod_database_fobs_code          2239144