#------------------------------------------------------------------------------
#$Date: 2017-08-05 08:54:07 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020842.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_2020842
loop_
_publ_author_name
'Raffo, Pablo A.'
'Suárez, Sebastián'
'Fantoni, Adolfo C.'
'Baggio, Ricardo'
'Cukiernik, Fabio D.'
_publ_section_title
;
 Polymorphism of a widely used building block for halogen-bonded
 assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene
;
_journal_coeditor_code           UK3135
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011007
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 F3 I3'
_chemical_formula_moiety         'C6 F3 I3'
_chemical_formula_sum            'C6 F3 I3'
_chemical_formula_weight         509.76
_chemical_name_systematic
;
1,3,5-Trifluoro-2,4,6-triiodobenzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 118.466(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3455(9)
_cell_length_b                   13.1854(10)
_cell_length_c                   9.2185(8)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.4890
_cell_measurement_theta_min      3.9930
_cell_volume                     998.61(18)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL   (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97, PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'CCD Oxford Diffraction Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7952
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.335
_diffrn_reflns_theta_min         3.985
_exptl_absorpt_coefficient_mu    9.378
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_description       plates
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.885
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²+0.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                1610
_reflns_number_total             2404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3135sup1.cif
_cod_data_source_block           I
_cod_database_code               2020842
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
F F1 0.3706(9) 0.8880(5) 0.1550(8) 0.0477(17) Uani d 1
F F3 0.5120(9) 0.8418(5) 0.7112(8) 0.0454(16) Uani d 1
F F5 0.9181(8) 0.9031(6) 0.5590(8) 0.0468(17) Uani d 1
I I2 0.19358(10) 0.83570(7) 0.36597(10) 0.0513(3) Uani d 1
I I4 0.89656(9) 0.86728(6) 0.88692(8) 0.0414(3) Uani d 1
I I6 0.71380(11) 0.92451(7) 0.17247(9) 0.0504(3) Uani d 1
C C1 0.4848(13) 0.8838(7) 0.3127(12) 0.030(2) Uani d 1
C C2 0.4352(13) 0.8629(7) 0.4307(13) 0.031(2) Uani d 1
C C3 0.5582(15) 0.8611(7) 0.5956(13) 0.033(2) Uani d 1
C C4 0.7199(13) 0.8721(7) 0.6403(11) 0.029(2) Uani d 1
C C5 0.7587(15) 0.8916(7) 0.5171(13) 0.034(2) Uani d 1
C C6 0.6472(15) 0.8977(9) 0.3549(13) 0.037(3) Uani d 1
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'
F F 0.0171 0.0103 '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
F1 C1 C2 117.8(10)
F1 C1 C6 120.1(9)
C2 C1 C6 122.1(9)
C1 C2 C3 116.3(10)
C1 C2 I2 122.0(8)
C3 C2 I2 121.8(7)
F3 C3 C4 120.2(10)
F3 C3 C2 117.0(10)
C4 C3 C2 122.7(9)
C5 C4 C3 117.4(10)
C5 C4 I4 121.7(8)
C3 C4 I4 120.8(7)
C6 C5 C4 123.8(11)
C6 C5 F5 118.0(9)
C4 C5 F5 118.2(10)
C5 C6 C1 117.6(9)
C5 C6 I6 122.1(9)
C1 C6 I6 120.3(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F1 C1 1.333(11)
F3 C3 1.351(11)
F5 C5 1.358(14)
I2 C2 2.074(11)
I4 C4 2.079(10)
I6 C6 2.083(10)
C1 C2 1.398(14)
C1 C6 1.387(15)
C2 C3 1.402(14)
C3 C4 1.371(15)
C4 C5 1.371(14)
C5 C6 1.358(15)

_cod_database_fobs_code 2020842
