4-Bromo-2-[(<i>E</i>)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]phenol
Akkurt, Mehmet; Kennedy, Alan R.; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Miller, Gary J.; Acta Crystallographica Section E 68 (2012) o3168–; doi:10.1107/S1600536812042262

data_2236743
_publ_section_title
;
 4-Bromo-2-[(<i>E</i>)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]phenol
;
_journal_coeditor_code           XU5632
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3168
_journal_paper_doi               10.1107/S1600536812042262
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H8 Br F3 N2 O3'
_chemical_formula_moiety         'C14 H8 Br F3 N2 O3'
_chemical_formula_sum            'C14 H8 Br F3 N2 O3'
_chemical_formula_weight         389.12
_chemical_name_systematic
;
4-Bromo-2-[(<i>E</i>)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]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
_cell_angle_alpha                90
_cell_angle_beta                 94.955(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3596(5)
_cell_length_b                   16.4625(10)
_cell_length_c                   11.2599(6)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.9712
_cell_measurement_theta_min      3.1788
_cell_volume                     1359.12(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6329
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'cut rod'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0233P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2165
_reflns_number_total             3149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5632.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236743
_cod_database_fobs_code          2236743