<i>N</i>'-(2-Bromo-5-hydroxy-4-methoxybenzylidene)-3,5-dihydroxybenzohydrazide methanol monosolvate
Wang, Zong-Gui; Yuan, Ling; Zhou, Li; Nan, Yi; Acta Crystallographica Section E 67 (2011) o841–; doi:10.1107/S1600536811008695

data_2229735
_publ_section_title
;
 <i>N</i>'-(2-Bromo-5-hydroxy-4-methoxybenzylidene)-3,5-dihydroxybenzohydrazide
 methanol monosolvate
;
_journal_coeditor_code           KJ2170
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o841
_journal_paper_doi               10.1107/S1600536811008695
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H13 Br N2 O5, C H4 O'
_chemical_formula_moiety         'C15 H13 Br N2 O5, C H4 O'
_chemical_formula_sum            'C16 H17 Br N2 O6'
_chemical_formula_weight         413.23
_chemical_name_systematic
;
<i>N</i>'-(2-Bromo-5-hydroxy-4-methoxybenzylidene)-3,5-dihydroxybenzohydrazide
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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.493(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4242(17)
_cell_length_b                   17.709(4)
_cell_length_c                   12.927(3)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.30
_cell_volume                     1688.7(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9884
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.191
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0482P)^2^+0.8829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2569
_reflns_number_total             3780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2170.cif
_cod_data_source_block           I
_cod_original_cell_volume        1688.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229735
_cod_database_fobs_code          2229735