2-{[4-(Diethylamino)phenyl]iminomethyl}-4,6-diiodophenol
Thirugnan Sundar, A.; Rajagopal, G.; Murugavel, S.; Subbiah Pandi, A.; Acta Crystallographica Section E 66 (2010) o3089–; doi:10.1107/S160053681004417X

data_2228230
_publ_section_title
;
 2-{[4-(Diethylamino)phenyl]iminomethyl}-4,6-diiodophenol
;
_journal_coeditor_code           BT5392
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3089
_journal_paper_doi               10.1107/S160053681004417X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H18 I2 N2 O'
_chemical_formula_moiety         'C17 H18 I2 N2 O'
_chemical_formula_sum            'C17 H18 I2 N2 O'
_chemical_formula_weight         520.13
_chemical_name_systematic
;
2-{[4-(Diethylamino)phenyl]iminomethyl}-4,6-diiodophenol
;
_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                 111.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5562(5)
_cell_length_b                   11.1325(5)
_cell_length_c                   15.1207(6)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      1.9
_cell_volume                     1804.16(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26163
_diffrn_reflns_theta_full        33.51
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.244
_refine_ls_extinction_coef       0.00078(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.1802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                4445
_reflns_number_total             7041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5392.cif
_cod_data_source_block           I
_cod_original_cell_volume        1804.15(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228230
_cod_database_fobs_code          2228230