<i>N</i>'-(5-Bromo-2-methoxybenzylidene)-3-hydroxybenzohydrazide methanol hemisolvate
Zhou, Zhi; Acta Crystallographica Section E 64 (2008) o1298–; doi:10.1107/S1600536808018205

data_2218594
_publ_section_title
;
 <i>N</i>'-(5-Bromo-2-methoxybenzylidene)-3-hydroxybenzohydrazide
 methanol hemisolvate
;
_journal_coeditor_code           AT2575
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1298
_journal_paper_doi               10.1107/S1600536808018205
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H13 Br N2 O3, 0.5C H4 O'
_chemical_formula_moiety         'C15 H13 Br N2 O3, 0.5C H4 O'
_chemical_formula_sum            'C15.5 H15 Br N2 O3.5'
_chemical_formula_weight         365.21
_chemical_name_systematic
;
<i>N</i>'-(5-Bromo-2-methoxybenzylidene)-3-hydroxybenzohydrazide methanol
hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.706(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.906(2)
_cell_length_b                   11.177(2)
_cell_length_c                   22.607(3)
_cell_measurement_reflns_used    1690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.4
_cell_volume                     3254.2(9)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21623
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                2610
_reflns_number_total             6725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2575.cif
_cod_data_source_block           I
_cod_original_cell_volume        3254.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15.5 H15 Br1 N2 O3.5'
_cod_database_code               2218594
_cod_database_fobs_code          2218594