2-[(<i>E</i>)-(4-Bromophenyl)iminomethyl]-4-chlorophenol
Gao, Xiao-Li; Feng, Si-Si; Yuan, Cai-Xia; Zhu, Miao-Li; Acta Crystallographica Section E 70 (2014) o235–o236; doi:10.1107/S1600536814000981

data_2239476
_publ_section_title
;
 2-[(<i>E</i>)-(4-Bromophenyl)iminomethyl]-4-chlorophenol
;
_journal_coeditor_code           FJ2653
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o235
_journal_page_last               o236
_journal_paper_doi               10.1107/S1600536814000981
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H9 Br Cl N O'
_chemical_formula_moiety         'C13 H9 Br Cl N O'
_chemical_formula_sum            'C13 H9 Br Cl N O'
_chemical_formula_weight         310.57
_chemical_name_systematic
;
2-[(<i>E</i>)-(4-Bromophenyl)iminomethyl]-4-chlorophenol
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.9964(15)
_cell_length_b                   55.786(12)
_cell_length_c                   6.1443(14)
_cell_measurement_reflns_used    4170
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.19
_cell_volume                     2398.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30095
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  0.5304
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0270P)^2^+7.4937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2056
_reflns_number_total             3013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2653sup1.cif
_cod_data_source_block           I
_cod_database_code               2239476
_cod_database_fobs_code          2239476