4-Bromo-2-({4-[(hydroxyimino)methyl]phenyl}iminomethyl)phenol
Yang, Yu-Hua; Wu, Jian-Chao; Gong, Shang-Sheng; Wang, Jiu-Si; Acta Crystallographica Section E 66 (2010) o2014–; doi:10.1107/S160053681002698X

data_2227041
_publ_section_title
;
 4-Bromo-2-({4-[(hydroxyimino)methyl]phenyl}iminomethyl)phenol
;
_journal_coeditor_code           PV2295
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2014
_journal_paper_doi               10.1107/S160053681002698X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H11 Br N2 O2'
_chemical_formula_moiety         'C14 H11 Br N2 O2'
_chemical_formula_sum            'C14 H11 Br N2 O2'
_chemical_formula_weight         319.16
_chemical_melting_point_gt       490
_chemical_melting_point_lt       491
_chemical_name_common
;
4-[1-(hydroxyimino)methyl]-<i>N</i>-(2-hydroxy-5-bromobenzylidene)aniline
;
_chemical_name_systematic
;
4-Bromo-2-({4-[(hydroxyimino)methyl]phenyl}iminomethyl)phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4279(5)
_cell_length_b                   12.1790(16)
_cell_length_c                   23.196(2)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      1.90
_cell_volume                     1250.9(2)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.92
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.5319
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku/MSC, 2009)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.442
_refine_ls_abs_structure_details 'Flack (1983), 1615 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.022(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                2818
_reflns_number_total             4346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2295.cif
_cod_data_source_block           I
_cod_original_cell_volume        1250.9(3)
_cod_database_code               2227041
_cod_database_fobs_code          2227041