4-Dimethylamino-<i>N</i>'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide
Mao, Fu-Lin; Li, Wen-Sheng; Zhou, Xiao-Ping; Acta Crystallographica Section E 67 (2011) o2547–; doi:10.1107/S1600536811035070

data_2232062
_publ_section_title
;
 4-Dimethylamino-<i>N</i>'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide
;
_journal_coeditor_code           SU2309
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2547
_journal_paper_doi               10.1107/S1600536811035070
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H15 I2 N3 O2'
_chemical_formula_moiety         'C16 H15 I2 N3 O2'
_chemical_formula_sum            'C16 H15 I2 N3 O2'
_chemical_formula_weight         535.11
_chemical_name_systematic
;
4-Dimethylamino-<i>N</i>'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.320(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.387(4)
_cell_length_b                   9.0000(16)
_cell_length_c                   9.8355(17)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.4
_cell_volume                     1799.5(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9471
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  0.6213
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2551
_reflns_number_total             3892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2309.cif
_cod_data_source_block           I
_cod_original_cell_volume        1799.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232062
_cod_database_fobs_code          2232062