(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)furan-2-carbohydrazide monohydrate
Tai, Xi-Shi; Yin, Jie; Hao, Ming-Yang; Liang, Zu-Pei; Acta Crystallographica Section E 63 (2007) o2144–o2145; doi:10.1107/S1600536807014687

data_2213435
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)furan-2-carbohydrazide
 monohydrate
;
_journal_coeditor_code           LH2320
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2144
_journal_page_last               o2145
_journal_paper_doi               10.1107/S1600536807014687
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 Br N2 O3, H2 O'
_chemical_formula_moiety         'C12 H9 Br N2 O3, H2 O'
_chemical_formula_sum            'C12 H11 Br N2 O4'
_chemical_formula_weight         327.13
_chemical_name_systematic
;
(E)-N'-(5-bromo-2-hydroxybenzylidene)furan-2-carbohydrazide monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8880(8)
_cell_length_b                   12.495(2)
_cell_length_c                   20.889(4)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.54
_cell_volume                     1275.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6358
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack (1983), 795 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(11)
_refine_ls_extinction_coef       0.0291(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1954
_reflns_number_total             2238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2320.cif
_cod_data_source_block           I
_cod_database_code               2213435
_cod_database_fobs_code          2213435