2-Bromo-<i>N</i>'-[(<i>E</i>)-(4-fluorophenyl)methylene]-5-methoxybenzohydrazide monohydrate
Narayana, B.; Sunil, K.; Yathirajan, H.S.; Sarojini, B.K.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o2948–o2948; doi:10.1107/S1600536807024348

data_2213658
_publ_section_title
;2-Bromo-<i>N</i>'-[(<i>E</i>)-(4-fluorophenyl)methylene]-5-methoxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           AT2297
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2948
_journal_page_last               o2948
_journal_paper_doi               10.1107/S1600536807024348
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 Br F N2 O2 . H2 O'
_chemical_formula_moiety         'C15 H12 Br F N2 O2, H2 O'
_chemical_formula_sum            'C15 H14 Br F N2 O3'
_chemical_formula_weight         369.19
_chemical_name_systematic
;2-Bromo-N'-[(1E)-(4-fluorophenyl)methylene]-5-methoxybenzohydrazide
 monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.902(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.1171(18)
_cell_length_b                   8.0187(7)
_cell_length_c                   13.4661(8)
_cell_measurement_reflns_used    11319
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.6
_cell_volume                     3017.3(4)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        X-Area
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.3940
_exptl_absorpt_correction_T_min  0.3794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.759
_refine_ls_abs_structure_details 'Flack (1983), 2642 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(17)
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                4843
_reflns_number_total             5477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2297.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2213658
_cod_database_fobs_code          2213658