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#$Date: 2024-09-06 03:18:20 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249015
loop_
_publ_author_name
'Sušanj, Ruđer'
'Bedeković, Nikola'
'Cerovski, Sara'
'Baus Topić, Nea'
'Nemec, Vinko'
'Cinčić, Dominik'
_publ_section_title
;
 Evaluation of halogen bonding proclivity of oxazole derivatives carrying
 multiple acceptor sites in cocrystals with perfluorinated iodobenzenes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4137
_journal_page_last               4145
_journal_paper_doi               10.1039/D4CE00557K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 F4 I2, 2(C7 H5 N O S)'
_chemical_formula_sum            'C20 H10 F4 I2 N2 O2 S2'
_chemical_formula_weight         704.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-28 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                68.788(4)
_cell_angle_beta                 84.873(4)
_cell_angle_gamma                75.319(4)
_cell_formula_units_Z            1
_cell_length_a                   5.8434(3)
_cell_length_b                   9.8958(4)
_cell_length_c                   10.8439(5)
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    294.98(10)
_cell_measurement_theta_max      37.0650
_cell_measurement_theta_min      3.5280
_cell_volume                     565.48(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294.98(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.997
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3150
_reflns_number_total             3927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00557k2.cif
_cod_data_source_block           tfox_2_14tfib
_cod_depositor_comments
'Adding full bibliography for 7249013--7249033.cif.'
_cod_database_code               7249015
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.45007(3) 0.75734(2) 0.89498(2) 0.05166(8) Uani 1 1 d . . . . .
S1 S 1.21408(19) 0.13917(11) 0.48480(9) 0.0724(2) Uani 1 1 d . . . . .
F2 F -0.4116(3) 1.1267(2) 0.86312(17) 0.0635(4) Uani 1 1 d . . . . .
F1 F -0.0697(3) 0.9430(2) 0.78148(16) 0.0599(4) Uani 1 1 d . . . . .
O1 O 1.1494(4) 0.3925(3) 0.7698(2) 0.0634(5) Uani 1 1 d . . . . .
N1 N 0.8277(5) 0.5276(3) 0.8292(3) 0.0636(6) Uani 1 1 d . . . . .
C8 C 0.1812(4) 0.9024(3) 0.9567(2) 0.0429(5) Uani 1 1 d . . . . .
C10 C -0.2085(4) 1.0647(3) 0.9322(2) 0.0442(5) Uani 1 1 d . . . . .
C9 C -0.0319(4) 0.9700(3) 0.8900(2) 0.0430(5) Uani 1 1 d . . . . .
C5 C 0.9609(5) 0.3884(3) 0.7041(2) 0.0456(5) Uani 1 1 d . . . . .
C3 C 1.0110(5) 0.3060(3) 0.6143(2) 0.0462(5) Uani 1 1 d . . . . .
C6 C 0.7674(5) 0.4699(4) 0.7412(3) 0.0598(7) Uani 1 1 d . . . . .
H6 H 0.614566 0.485540 0.712180 0.072 Uiso 1 1 calc R U . . .
C4 C 1.2239(5) 0.2164(4) 0.6012(3) 0.0569(7) Uani 1 1 d . . . . .
H4 H 1.358276 0.199381 0.649816 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8377(6) 0.3096(4) 0.5285(3) 0.0609(7) Uani 1 1 d . . . . .
H2 H 0.682035 0.364810 0.524338 0.073 Uiso 1 1 calc R U . . .
C7 C 1.0496(7) 0.4788(4) 0.8422(3) 0.0663(8) Uani 1 1 d . . . . .
H7 H 1.137343 0.500381 0.897053 0.080 Uiso 1 1 calc R U . . .
C1 C 0.9230(7) 0.2241(4) 0.4531(3) 0.0659(8) Uani 1 1 d . . . . .
H1 H 0.833519 0.213395 0.392014 0.079 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.19(15) . . ?
C7 O1 C5 104.1(2) . . ?
C7 N1 C6 104.4(3) . . ?
C9 C8 C10 116.8(2) . 2_577 ?
C9 C8 I1 121.98(18) . . ?
C10 C8 I1 121.19(18) 2_577 . ?
F2 C10 C9 118.6(2) . . ?
F2 C10 C8 119.7(2) . 2_577 ?
C9 C10 C8 121.7(2) . 2_577 ?
F1 C9 C10 118.7(2) . . ?
F1 C9 C8 119.9(2) . . ?
C10 C9 C8 121.5(2) . . ?
C6 C5 O1 106.8(2) . . ?
C6 C5 C3 135.5(3) . . ?
O1 C5 C3 117.7(2) . . ?
C4 C3 C2 111.7(3) . . ?
C4 C3 C5 125.4(2) . . ?
C2 C3 C5 122.8(3) . . ?
C5 C6 N1 110.0(3) . . ?
C3 C4 S1 111.7(2) . . ?
C1 C2 C3 112.9(3) . . ?
N1 C7 O1 114.7(3) . . ?
C2 C1 S1 111.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C8 2.084(2) . ?
S1 C1 1.699(4) . ?
S1 C4 1.708(3) . ?
F2 C10 1.343(3) . ?
F1 C9 1.345(3) . ?
O1 C7 1.355(4) . ?
O1 C5 1.381(3) . ?
N1 C7 1.265(4) . ?
N1 C6 1.386(4) . ?
C8 C9 1.382(3) . ?
C8 C10 1.388(3) 2_577 ?
C10 C9 1.374(3) . ?
C5 C6 1.335(4) . ?
C5 C3 1.450(3) . ?
C3 C4 1.361(4) . ?
C3 C2 1.421(4) . ?
C2 C1 1.359(5) . ?
