(<i>E</i>)-<i>N</i>'-(2-Bromobenzylidene)-2-fluorobenzohydrazide
Zhang, Dong-Fang; Liu, Da-Yong; Li, Chuan-Xun; Huang, Shan-Shan; Zhang, Bao-Jing; Acta Crystallographica Section E 67 (2011) o940–; doi:10.1107/S1600536811009937

data_2229899
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(2-Bromobenzylidene)-2-fluorobenzohydrazide
;
_journal_coeditor_code           ZQ2093
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o940
_journal_paper_doi               10.1107/S1600536811009937
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H10 Br F N2 O'
_chemical_formula_moiety         'C14 H10 Br F N2 O'
_chemical_formula_sum            'C14 H10 Br F N2 O'
_chemical_formula_weight         321.14
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(2-Bromobenzylidene)-2-fluorobenzohydrazide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.853(2)
_cell_length_b                   9.6507(18)
_cell_length_c                   22.921(4)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.47
_cell_volume                     2621.9(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15028
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1892
_reflns_number_total             3111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2093.cif
_cod_data_source_block           I
_cod_database_code               2229899
_cod_database_fobs_code          2229899