(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-methoxybenzohydrazide
Bai, Zheng-Chen; Jing, Zuo-Liang; Acta Crystallographica Section E 63 (2007) o3823–o3823; doi:10.1107/S1600536807040111

data_2214953
_publ_section_title
(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-methoxybenzohydrazide
_journal_coeditor_code           AT2376
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3823
_journal_page_last               o3823
_journal_paper_doi               10.1107/S1600536807040111
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 Br2 N2 O3'
_chemical_formula_moiety         'C15 H12 Br2 N2 O3'
_chemical_formula_sum            'C15 H12 Br2 N2 O3'
_chemical_formula_weight         428.07
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-methoxybenzohydrazide
_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                 97.571(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.701(4)
_cell_length_b                   8.8269(17)
_cell_length_c                   9.6106(18)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.56
_cell_volume                     1572.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8720
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.168
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0681P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2125
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2376.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214953
_cod_database_fobs_code          2214953