(<i>E</i>)-<i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-nitrobenzohydrazide methanol solvate
Qian, Heng-Yu; Qu, Da-Ping; Acta Crystallographica Section E 65 (2009) o2238–; doi:10.1107/S1600536809033091

data_2223083
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-nitrobenzohydrazide
 methanol solvate
;
_journal_coeditor_code           HB5054
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2238
_journal_paper_doi               10.1107/S1600536809033091
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H9 I2 N3 O4, C H4 O'
_chemical_formula_moiety         'C14 H9 I2 N3 O4, C H4 O'
_chemical_formula_sum            'C15 H13 I2 N3 O5'
_chemical_formula_weight         569.08
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-nitrobenzohydrazide
methanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.764(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5041(12)
_cell_length_b                   10.2306(7)
_cell_length_c                   19.9474(14)
_cell_measurement_reflns_used    5751
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     3696.6(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11057
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.442
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0318P)^2^+0.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3394
_reflns_number_total             4015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223083
_cod_database_fobs_code          2223083