#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/29/2212941.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212941
loop_
_publ_author_name
'Novak, Igor'
_publ_section_title
;
 1,2,4-Triiodobenzene
;
_journal_coeditor_code           KP2084
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1542
_journal_page_last               o1543
_journal_paper_doi               10.1107/S1600536807009130
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H3 I3'
_chemical_formula_moiety         'C6 H3 I3'
_chemical_formula_sum            'C6 H3 I3'
_chemical_formula_weight         455.78
_chemical_name_systematic
;
1,2,4-Triiodobenzene
;
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_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                   12.6534(14)
_cell_length_b                   16.1729(19)
_cell_length_c                   4.3244(5)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.5
_cell_volume                     884.95(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6090
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.514
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.421
_exptl_crystal_description       'needle, cut'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.799
_refine_ls_abs_structure_details 'Flack (1983), 862 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.13(9)
_refine_ls_extinction_coef       0.0001
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                1889
_reflns_number_total             2019
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2084.cif
_cod_data_source_block           I
_cod_database_code               2212941
_cod_database_fobs_code          2212941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 0.51837(4) 0.34319(3) 0.20178(13) 0.03470(14) Uani d . 1
I I2 0.43009(4) 0.12842(3) 0.10835(14) 0.03528(14) Uani d . 1
I I3 0.80843(4) 0.01489(3) 0.80635(13) 0.03488(14) Uani d . 1
C C1 0.6031(5) 0.2426(5) 0.3755(18) 0.0291(16) Uani d . 1
C C2 0.5691(5) 0.1620(5) 0.3419(18) 0.0253(15) Uani d . 1
C C3 0.6283(5) 0.0961(5) 0.4635(17) 0.0288(16) Uani d . 1
H H3 0.6058 0.0412 0.4370 0.07 Uiso calc R 1
C C4 0.7204(5) 0.1137(4) 0.623(2) 0.0281(16) Uani d . 1
C C5 0.7533(5) 0.1949(5) 0.6620(17) 0.0309(16) Uani d . 1
H H5 0.8156 0.2064 0.7723 0.07 Uiso calc R 1
C C6 0.6954(6) 0.2579(5) 0.5406(18) 0.0308(17) Uani d . 1
H H6 0.7182 0.3128 0.5686 0.0410 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0351(2) 0.0273(2) 0.0417(3) 0.0018(2) -0.0009(2) 0.0043(2)
I2 0.0306(2) 0.0349(3) 0.0403(3) -0.0037(2) -0.0075(2) 0.0010(2)
I3 0.0326(2) 0.0300(3) 0.0421(3) 0.0045(2) -0.0039(2) 0.0015(2)
C1 0.031(3) 0.023(4) 0.033(4) 0.004(3) 0.007(3) 0.005(3)
C2 0.025(3) 0.025(4) 0.026(4) -0.004(3) -0.003(3) -0.002(3)
C3 0.030(4) 0.025(4) 0.032(4) 0.000(3) 0.003(3) -0.004(3)
C4 0.022(3) 0.024(4) 0.039(4) 0.004(3) 0.005(3) -0.002(3)
C5 0.029(3) 0.038(4) 0.025(4) 0.001(3) 0.000(3) 0.000(3)
C6 0.034(4) 0.021(4) 0.037(5) -0.006(3) 0.002(3) -0.002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 119.0(7)
C2 C1 I1 122.5(5)
C6 C1 I1 118.5(6)
C1 C2 C3 120.7(6)
C1 C2 I2 123.8(5)
C3 C2 I2 115.5(5)
C4 C3 C2 118.7(7)
C4 C3 H3 120.7
C2 C3 H3 120.7
C3 C4 C5 120.5(7)
C3 C4 I3 118.6(5)
C5 C4 I3 121.0(5)
C6 C5 C4 120.1(7)
C6 C5 H5 120.0
C4 C5 H5 120.0
C5 C6 C1 121.1(7)
C5 C6 H6 119.5
C1 C6 H6 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C1 2.088(7)
I2 C2 2.100(7)
I3 C4 2.102(7)
C1 C2 1.381(10)
C1 C6 1.391(10)
C2 C3 1.404(10)
C3 C4 1.384(10)
C3 H3 0.9400
C4 C5 1.388(10)
C5 C6 1.361(10)
C5 H5 0.9400
C6 H6 0.9400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2282485
2 PubChem 3013920
