<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-4-nitrobenzohydrazide methanol monosolvate
Liu, Wei-Hua; Song, Shuang-Ju; Ma, Jing-Jun; Acta Crystallographica Section E 67 (2011) o2198–; doi:10.1107/S1600536811030108

data_2231321
_publ_section_title
;
 <i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-4-nitrobenzohydrazide
 methanol monosolvate
;
_journal_coeditor_code           SU2299
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2198
_journal_paper_doi               10.1107/S1600536811030108
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H10 Br N3 O4, C H4 O'
_chemical_formula_moiety         'C14 H10 Br N3 O4, C H4 O'
_chemical_formula_sum            'C15 H14 Br N3 O5'
_chemical_formula_weight         396.20
_chemical_name_systematic
;
<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-4-nitrobenzohydrazide methanol
monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.222(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.660(2)
_cell_length_b                   19.068(3)
_cell_length_c                   12.730(2)
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.6
_cell_volume                     1614.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8673
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1824
_reflns_number_total             3442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231321
_cod_database_fobs_code          2231321