#------------------------------------------------------------------------------
#$Date: 2020-05-01 05:18:07 +0300 (Fri, 01 May 2020) $
#$Revision: 251353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022104.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_2022104
loop_
_publ_author_name
'Bond, Andrew D.'
'Truscott, Chris L.'
_publ_section_title
;
 Polymorphism and phase transformation in the dimethyl sulfoxide solvate
 of 2,3,5,6-tetrafluoro-1,4-diiodobenzene
;
_journal_coeditor_code           SK3750
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              524
_journal_page_last               529
_journal_paper_doi               10.1107/S2053229620005690
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 F4 I2, C2 H6 O S'
_chemical_formula_moiety         'C6 F4 I2, C2 H6 O S'
_chemical_formula_sum            'C8 H6 F4 I2 O S'
_chemical_formula_weight         479.99
_chemical_name_systematic
;
2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8308(6)
_cell_length_b                   21.3307(12)
_cell_length_c                   4.6463(2)
_cell_measurement_reflns_used    21867
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1271.65(11)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.706
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                952
_reflns_number_total             1463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3750sup1.cif
_cod_data_source_block           Form_II
_cod_database_code               2022104
_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.
;
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.533
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.38600(2) 0.63930(2) 0.24280(5) 0.03540(15) Uani d 1 . .
F F3 0.69292(19) 0.46774(12) 0.1884(5) 0.0431(7) Uani d 1 . .
F F2 0.60539(19) 0.57331(13) 0.3762(7) 0.0494(7) Uani d 1 . .
C C1 0.4543(3) 0.55611(18) 0.0978(9) 0.0299(10) Uani d 1 . .
C C2 0.5514(3) 0.5373(2) 0.1889(9) 0.0337(10) Uani d 1 . .
C C3 0.5972(3) 0.4832(2) 0.0928(9) 0.0341(10) Uani d 1 . .
S S1 0.1684(3) 0.750000 0.5001(8) 0.0401(14) Uani d 0.424(5) A 1
O O1 0.2819(4) 0.750000 0.4285(11) 0.0624(15) Uani d 0.424(5) A 1
C C4 0.1438(4) 0.8137(3) 0.7210(9) 0.0539(16) Uani d 0.424(5) A 1
H H4A 0.069619 0.814606 0.770785 0.081 Uiso calc 0.424(5) A 1
H H4B 0.185406 0.810022 0.897090 0.081 Uiso calc 0.424(5) A 1
H H4C 0.162495 0.852417 0.620054 0.081 Uiso calc 0.424(5) A 1
S S1A 0.2350(2) 0.750000 0.7040(6) 0.0357(10) Uani d 0.576(5) A 2
O O1A 0.2819(4) 0.750000 0.4285(11) 0.0624(15) Uani d 0.576(5) A 2
C C4A 0.1438(4) 0.8137(3) 0.7210(9) 0.0539(16) Uani d 0.576(5) A 2
H H4D 0.110604 0.814285 0.910876 0.081 Uiso calc 0.576(5) A 2
H H4E 0.180572 0.853344 0.689187 0.081 Uiso calc 0.576(5) A 2
H H4F 0.090487 0.808153 0.572122 0.081 Uiso calc 0.576(5) A 2
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 I1 O1 . . 176.73(14) ?
C2 C1 C3 . 5_665 116.9(4) ?
C2 C1 I1 . . 121.8(3) ?
C3 C1 I1 5_665 . 121.3(3) ?
F2 C2 C3 . . 118.0(4) ?
F2 C2 C1 . . 119.8(4) ?
C3 C2 C1 . . 122.2(4) ?
F3 C3 C2 . . 119.3(4) ?
F3 C3 C1 . 5_665 119.8(4) ?
C2 C3 C1 . 5_665 120.9(4) ?
O1 S1 C4 . 7_575 108.1(3) ?
O1 S1 C4 . . 108.1(3) ?
C4 S1 C4 7_575 . 103.3(4) ?
S1 O1 I1 . . 121.65(11) ?
S1 C4 H4A . . 109.5 ?
S1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
S1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O1A S1A C4A . . 108.5(2) ?
S1A C4A H4D . . 109.5 ?
S1A C4A H4E . . 109.5 ?
H4D C4A H4E . . 109.5 ?
S1A C4A H4F . . 109.5 ?
H4D C4A H4F . . 109.5 ?
H4E C4A H4F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C1 . 2.090(4) ?
I1 O1 . 2.847(2) ?
F3 C3 . 1.347(5) ?
F2 C2 . 1.351(5) ?
C1 C2 . 1.376(6) ?
C1 C3 5_665 1.386(6) ?
C2 C3 . 1.371(6) ?
S1 O1 . 1.494(6) ?
S1 C4 7_575 1.731(6) ?
S1 C4 . 1.731(6) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
S1A O1A . 1.414(5) ?
S1A C4A . 1.794(6) ?
C4A H4D . 0.9800 ?
C4A H4E . 0.9800 ?
C4A H4F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C1 C2 F2 5_665 . . . -179.5(4) ?
I1 C1 C2 F2 . . . . -0.3(6) ?
C3 C1 C2 C3 5_665 . . . 1.4(7) ?
I1 C1 C2 C3 . . . . -179.4(3) ?
F2 C2 C3 F3 . . . . 0.3(6) ?
C1 C2 C3 F3 . . . . 179.4(4) ?
F2 C2 C3 C1 . . . 5_665 179.5(4) ?
C1 C2 C3 C1 . . . 5_665 -1.5(8) ?
C4 S1 O1 I1 7_575 . . . 47.4(4) ?
C4 S1 O1 I1 . . . . 158.6(3) ?

_cod_database_fobs_code 2022104
