(3-Iodophenyl)[2-(3-iodophenylimino)-1-methylpropylidene]amine
Cho, Hyeon Mo; Moore, Jeffrey S.; Wilson, Scott R.; Acta Crystallographica Section E 61 (2005) o3767–o3768; doi:10.1107/S1600536805033052

data_2207294
_publ_section_title
;
 (3-Iodophenyl)[2-(3-iodophenylimino)-1-methylpropylidene]amine
;
_journal_coeditor_code           LH6517
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3767
_journal_page_last               o3768
_journal_paper_doi               10.1107/S1600536805033052
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H14 I2 N2'
_chemical_formula_moiety         'C16 H14 I2 N2'
_chemical_formula_sum            'C16 H14 I2 N2'
_chemical_formula_weight         488.09
_chemical_name_systematic
;
(3-Iodophenyl)[2-(3-iodophenylimino)-1-methylpropylidene]amine
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.481(2)
_cell_length_b                   9.2619(19)
_cell_length_c                   15.723(3)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      3.14
_cell_volume                     1671.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13409
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  205
_diffrn_standards_number         168
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       tabular
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0352P)^2^+0.4421P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1067
_reflns_number_total             1530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6517.cif
_cod_data_source_block           I
_cod_original_cell_volume        1672.0(6)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               2207294
_cod_database_fobs_code          2207294