#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:09:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201973 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207958.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_2207958
loop_
_publ_author_name
'Margraf, Dominik'
'Bats, Jan W.'
_publ_section_title
;
 1,3,5-Triiodobenzene
;
_journal_coeditor_code           AT6069
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_page_last               o504
_journal_paper_doi               10.1107/S1600536805042406
_journal_volume                  62
_journal_year                    2006
_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
;
1,3,5-triiodobenzene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   4.3287(6)
_cell_length_b                   14.224(2)
_cell_length_c                   14.515(2)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     893.7(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15783
_diffrn_reflns_theta_full        32.0
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         363
_exptl_absorpt_coefficient_mu    10.411
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.583
_refine_ls_abs_structure_details 'Flack (1983), with 1223 Freidel pairs'
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_coef       0.00248(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.02P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                2925
_reflns_number_total             3064
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at6069.cif
_cod_data_source_block           I
_cod_database_code               2207958
_cod_database_fobs_code          2207958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_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
_atom_site_type_symbol
I1 0.24440(5) 0.313277(14) 0.404866(14) 0.01943(6) Uani d . 1 I
I2 0.86272(5) 0.530357(14) 0.100282(18) 0.02348(6) Uani d . 1 I
I3 0.93744(5) 0.109258(14) 0.107045(16) 0.02226(6) Uani d . 1 I
C1 0.4977(7) 0.3159(2) 0.2814(2) 0.0166(6) Uani d . 1 C
C2 0.5671(8) 0.4023(2) 0.2415(2) 0.0183(6) Uani d . 1 C
H2 0.4919 0.4593 0.2672 0.022 Uiso calc R 1 H
C3 0.7502(8) 0.4024(2) 0.1628(2) 0.0180(6) Uani d . 1 C
C4 0.8563(8) 0.3198(2) 0.1230(2) 0.0172(6) Uani d . 1 C
H4 0.9789 0.3211 0.0688 0.021 Uiso calc R 1 H
C5 0.7788(7) 0.2350(2) 0.1647(2) 0.0170(6) Uani d . 1 C
C6 0.5981(8) 0.2319(2) 0.2443(2) 0.0174(6) Uani d . 1 C
H6 0.5458 0.1736 0.2723 0.021 Uiso calc R 1 H
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 0.02070(10) 0.02406(11) 0.01351(10) -0.00120(8) 0.00139(8) -0.00118(8)
I2 0.02692(12) 0.01679(10) 0.02673(12) -0.00289(8) 0.00367(9) 0.00462(9)
I3 0.02590(11) 0.01815(10) 0.02274(11) 0.00257(8) 0.00218(9) -0.00398(8)
C1 0.0145(14) 0.0244(16) 0.0109(12) -0.0016(12) -0.0006(11) 0.0014(12)
C2 0.0198(15) 0.0161(15) 0.0191(15) -0.0021(12) -0.0003(12) -0.0009(11)
C3 0.0198(14) 0.0155(14) 0.0186(15) 0.0007(13) -0.0005(13) 0.0017(11)
C4 0.0193(14) 0.0175(15) 0.0148(14) 0.0005(12) 0.0021(11) 0.0008(11)
C5 0.0163(14) 0.0171(14) 0.0175(14) 0.0008(12) -0.0010(11) -0.0016(11)
C6 0.0191(15) 0.0160(14) 0.0170(15) -0.0020(11) -0.0009(12) -0.0004(11)
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
C6 C1 C2 122.3(3)
C6 C1 I1 118.8(2)
C2 C1 I1 118.9(2)
C3 C2 C1 117.8(3)
C3 C2 H2 121.1
C1 C2 H2 121.1
C4 C3 C2 122.0(3)
C4 C3 I2 118.7(2)
C2 C3 I2 119.4(2)
C3 C4 C5 118.3(3)
C3 C4 H4 120.8
C5 C4 H4 120.8
C4 C5 C6 121.5(3)
C4 C5 I3 119.3(2)
C6 C5 I3 119.2(2)
C1 C6 C5 118.2(3)
C1 C6 H6 120.9
C5 C6 H6 120.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C1 2.101(3)
I2 C3 2.091(3)
I3 C5 2.090(3)
C1 C6 1.381(5)
C1 C2 1.391(4)
C2 C3 1.391(5)
C2 H2 0.9500
C3 C4 1.388(4)
C4 C5 1.390(4)
C4 H4 0.9500
C5 C6 1.397(5)
C6 H6 0.9500
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 -1.5(5)
I1 C1 C2 C3 176.3(2)
C1 C2 C3 C4 1.5(5)
C1 C2 C3 I2 -179.8(3)
C2 C3 C4 C5 -0.9(5)
I2 C3 C4 C5 -179.6(2)
C3 C4 C5 C6 0.2(5)
C3 C4 C5 I3 -179.6(3)
C2 C1 C6 C5 0.8(5)
I1 C1 C6 C5 -177.0(2)
C4 C5 C6 C1 -0.1(5)
I3 C5 C6 C1 179.6(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11779
