<i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-methoxybenzohydrazide
Peng, San-Jun; Zhang, Fen; Acta Crystallographica Section E 65 (2009) o1410–; doi:10.1107/S160053680901914X

data_2222145
_publ_section_title
;
 <i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-methoxybenzohydrazide
;
_journal_coeditor_code           SJ2624
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1410
_journal_paper_doi               10.1107/S160053680901914X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H12 I2 N2 O3'
_chemical_formula_moiety         'C15 H12 I2 N2 O3'
_chemical_formula_sum            'C15 H12 I2 N2 O3'
_chemical_formula_weight         522.07
_chemical_name_systematic
;
<i>N</i>'-(2-Hydroxy-3,5-diiodobenzylidene)-2-methoxybenzohydrazide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.073(2)
_cell_length_b                   15.628(2)
_cell_length_c                   13.2840(10)
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     3336.8(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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26178
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.559
_refine_ls_abs_structure_details 'Flack (1983), 3436 Friedel pairs'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max_lt       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^)+(0.0412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4902
_reflns_number_total             7237
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2222145
_cod_database_fobs_code          2222145