2-((<i>E</i>)-{3-[(<i>E</i>)-2-Hydroxy-3,5-diiodobenzylideneamino]-2,2-dimethylpropyl}iminomethyl)-4,6-diiodophenol
Kargar, Hadi; Kia, Reza; Shakarami, Tayebeh; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o564–; doi:10.1107/S1600536812003704

data_2234022
_publ_section_title
;
 2-((<i>E</i>)-{3-[(<i>E</i>)-2-Hydroxy-3,5-diiodobenzylideneamino]-2,2-dimethylpropyl}iminomethyl)-4,6-diiodophenol
;
_journal_coeditor_code           VM2150
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o564
_journal_paper_doi               10.1107/S1600536812003704
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 I4 N2 O2'
_chemical_formula_moiety         'C19 H18 I4 N2 O2'
_chemical_formula_sum            'C19 H18 I4 N2 O2'
_chemical_formula_weight         813.95
_chemical_name_common
;
2-((<i>E</i>)-{3-[(<i>E</i>)-2-Hydroxy-3,5-diiodobenzylideneamino]-
2,2-dimethylpropyl}iminomethyl)-4,6-diiodophenol
;
_chemical_name_systematic
;
2-((<i>E</i>)-{3-[(<i>E</i>)-2-Hydroxy-3,5-diiodobenzylideneamino]-
2,2-dimethylpropyl}iminomethyl)-4,6-diiodophenol
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2057(5)
_cell_length_b                   11.8169(5)
_cell_length_c                   31.8157(15)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.45
_cell_volume                     4588.9(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            39183
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.449
_exptl_absorpt_correction_T_max  0.6697
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2871
_reflns_number_total             5472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2150.cif
_cod_data_source_block           I
_cod_database_code               2234022
_cod_database_fobs_code          2234022