# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3I_120K
_database_code_depnum_ccdc_archive 'CCDC 1873282'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
  Trifluoroiodomethane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C F3 I'
_chemical_formula_sum            'C F3 I'
_chemical_formula_weight         195.91

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'


# CRYSTAL DATA


_symmetry_cell_setting           Orthorhombic
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_H-M   'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.5125(3)
_cell_length_b                   5.8369(2)
_cell_length_c                   19.3089(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     846.69(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    9364
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      31.9

_exptl_crystal_description       pillar
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    7.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Data were collected for the in-situ low-temperature crystallized
 single crystal. 
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9884
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.99
_reflns_number_total             450
_reflns_number_gt                448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0325P)²+23.1739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         450
_refine_ls_number_parameters     45
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0000 0.315(2) 0.0918(7) 0.050(3) Uani 1 2 d SD . .
I1 I 0.0000 0.10547(15) 0.18191(4) 0.0419(4) Uani 1 2 d S A .
F11 F 0.0000 0.5391(18) 0.1140(7) 0.075(4) Uani 0.775(14) 2 d SPDU A 1
F21 F 0.1425(9) 0.2923(14) 0.0572(4) 0.069(3) Uani 0.775(14) 1 d PDU A 1
F12 F 0.0000 0.148(6) 0.0393(19) 0.069(9) Uani 0.225(14) 2 d SPDU A 2
F22 F 0.140(3) 0.437(4) 0.0737(19) 0.089(7) Uani 0.225(14) 1 d PDU A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.051(7) 0.057(8) 0.043(7) 0.016(7) 0.000 0.000
I1 0.0477(6) 0.0512(6) 0.0267(5) 0.0042(3) 0.000 0.000
F11 0.082(7) 0.049(5) 0.094(7) 0.006(5) 0.000 0.000
F21 0.072(3) 0.070(4) 0.064(3) 0.012(3) 0.017(3) 0.007(3)
F12 0.078(12) 0.072(12) 0.057(12) 0.004(9) 0.000 0.000
F22 0.090(8) 0.089(8) 0.088(8) 0.001(3) 0.000(3) -0.003(3)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 F21 1.268(9) 12 ?
C1 F21 1.268(9) . ?
C1 F22 1.32(3) . ?
C1 F22 1.32(3) 12 ?
C1 F11 1.379(14) . ?
C1 F12 1.40(3) . ?
C1 I1 2.126(13) . ?

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
F21 C1 F21 115.1(11) 12 . ?
F22 C1 F22 106(2) . 12 ?
F21 C1 F11 105.2(7) 12 . ?
F21 C1 F11 105.2(7) . . ?
F22 C1 F12 100.5(16) . . ?
F22 C1 F12 100.5(16) 12 . ?
F21 C1 I1 111.8(7) 12 . ?
F21 C1 I1 111.8(7) . . ?
F22 C1 I1 121.9(16) . . ?
F22 C1 I1 121.9(16) 12 . ?
F11 C1 I1 106.9(9) . . ?
F12 C1 I1 101.1(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.175

_vrf_PLAT234_CF3I_120K           
;
PROBLEM: Large Hirshfeld Difference F22      --C1            0.20 Ang.         
 
RESPONSE: The -CF3 group is disordered. The disordered
parts were treated using appropriate geometrical restrains.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3CH2IC6H6_160K
_database_code_depnum_ccdc_archive 'CCDC 1873286'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,1,1-Trifluoro-2-iodoethane benzene 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H2 F3 I, C6 H6'
_chemical_formula_sum            'C8 H8 F3 I'
_chemical_formula_weight         288.04

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'


# CRYSTAL DATA


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.7746(7)
_cell_length_b                   7.8765(7)
_cell_length_c                   11.2397(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1042.40(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    160.0(1)
_cell_measurement_reflns_used    3399
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Data were collected for the in-situ low-temperature crystallized
 single crystal. 
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      160.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8770
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.99
_reflns_number_total             570
_reflns_number_gt                500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0225P)\^2\^+0.6423P] where
 P=(Fo\^2\^+2Fc\^2\^)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    hetero
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         570
_refine_ls_number_parameters     53
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1064(12) 0.1356(15) 0.2500 0.076(4) Uani 0.50 2 d SP . .
F1 F 0.1993(3) 0.2300(6) 0.2500 0.0905(14) Uani 0.50 2 d SP . .
F2 F 0.1138(3) 0.0333(5) 0.3457(4) 0.1118(13) Uani 0.50 1 d P . .
C2 C 0.0000 0.2373(5) 0.2500 0.0452(9) Uani 1 4 d S . .
H2 H 0.0000 0.313(4) 0.3200(17) 0.054 Uiso 1 2 d SD . .
I1 I -0.14736(6) 0.09279(12) 0.2500 0.0690(3) Uani 0.50 2 d SP . .
C3 C -0.1164(3) 0.5000 0.5000 0.0650(9) Uani 1 2 d SD . .
H3 H -0.197(2) 0.5000 0.5000 0.078 Uiso 1 2 d SD . .
C4 C -0.0581(2) 0.6214(3) 0.4378(2) 0.0647(7) Uani 1 1 d D . .
H4 H -0.100(2) 0.705(3) 0.392(2) 0.078 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.074(9) 0.053(6) 0.099(8) 0.000 0.000 0.006(5)
F1 0.038(2) 0.085(3) 0.148(4) 0.000 0.000 -0.012(2)
F2 0.076(2) 0.093(2) 0.166(4) 0.068(3) -0.031(2) 0.0040(19)
C2 0.044(2) 0.047(2) 0.045(2) 0.000 0.000 0.000
I1 0.0448(4) 0.0816(6) 0.0807(4) 0.000 0.000 -0.0146(3)
C3 0.0514(18) 0.089(2) 0.0541(18) -0.0133(18) 0.000 0.000
C4 0.0893(17) 0.0593(13) 0.0455(12) 0.0016(9) -0.0098(11) 0.0186(12)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 I1 0.589(13) 3 ?
C1 F1 1.323(14) . ?
C1 F2 1.347(8) 10_556 ?
C1 F2 1.347(8) . ?
C1 C2 1.486(13) . ?
F1 I1 1.242(4) 3 ?
F2 I1 1.238(4) 3 ?
C2 C1 1.486(13) 3 ?
C2 I1 2.075(2) . ?
C2 I1 2.075(2) 3 ?
C2 H2 0.98(2) . ?
I1 C1 0.589(13) 3 ?
I1 F2 1.238(4) 3 ?
I1 F2 1.238(4) 12 ?
I1 F1 1.242(4) 3 ?
C3 C4 1.369(3) . ?
C3 C4 1.369(3) 4_566 ?
C3 H3 0.95(3) . ?
C4 C4 1.368(5) 12 ?
C4 H4 0.97(2) . ?

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
I1 C1 F1 69.1(14) 3 . ?
I1 C1 F2 66.7(7) 3 10_556 ?
F1 C1 F2 106.4(8) . 10_556 ?
I1 C1 F2 66.7(7) 3 . ?
F1 C1 F2 106.4(8) . . ?
F2 C1 F2 106.0(10) 10_556 . ?
I1 C1 C2 177.6(18) 3 . ?
F1 C1 C2 113.2(8) . . ?
F2 C1 C2 112.1(7) 10_556 . ?
F2 C1 C2 112.1(7) . . ?
C1 C2 C1 114.8(10) 3 . ?
C1 C2 I1 114.2(5) . . ?
C1 C2 I1 114.2(5) 3 3 ?
I1 C2 I1 113.48(19) . 3 ?
C1 C2 H2 108.9(8) 3 . ?
C1 C2 H2 108.9(8) . . ?
I1 C2 H2 109.3(7) . . ?
I1 C2 H2 109.3(7) 3 . ?
C1 I1 F2 87.4(7) 3 3 ?
C1 I1 F2 87.4(7) 3 12 ?
F2 I1 F2 120.6(4) 3 12 ?
C1 I1 F1 84.5(14) 3 3 ?
F2 I1 F1 119.1(2) 3 3 ?
F2 I1 F1 119.1(2) 12 3 ?
F2 I1 C2 86.58(17) 3 . ?
F2 I1 C2 86.58(17) 12 . ?
F1 I1 C2 86.2(2) 3 . ?
C4 C3 C4 119.8(3) . 4_566 ?
C4 C3 H3 120.09(16) . . ?
C4 C3 H3 120.09(16) 4_566 . ?
C4 C4 C3 120.09(16) 12 . ?
C4 C4 H4 120.4(15) 12 . ?
C3 C4 H4 119.5(15) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 F1 I1 -56.4(7) 10_556 . . 3 ?
F2 C1 F1 I1 56.4(7) . . . 3 ?
C2 C1 F1 I1 180.0 . . . 3 ?
F1 C1 F2 I1 -57.9(12) . . . 3 ?
F2 C1 F2 I1 55.1(8) 10_556 . . 3 ?
C2 C1 F2 I1 177.8(17) . . . 3 ?
F1 C1 C2 C1 180.0 . . . 3 ?
F2 C1 C2 C1 59.6(7) 10_556 . . 3 ?
F2 C1 C2 C1 -59.6(7) . . . 3 ?
F1 C1 C2 I1 180.0 . . . . ?
F2 C1 C2 I1 59.6(7) 10_556 . . . ?
F2 C1 C2 I1 -59.6(7) . . . . ?
F1 C1 C2 I1 180.0 . . . 3 ?
F2 C1 C2 I1 59.6(7) 10_556 . . 3 ?
F2 C1 C2 I1 -59.6(7) . . . 3 ?
C1 C2 I1 C1 180.0 . . . 3 ?
I1 C2 I1 C1 180.0 3 . . 3 ?
C1 C2 I1 F2 119.5(2) 3 . . 3 ?
C1 C2 I1 F2 -60.5(2) . . . 3 ?
I1 C2 I1 F2 -60.5(2) 3 . . 3 ?
C1 C2 I1 F2 -119.5(2) 3 . . 12 ?
C1 C2 I1 F2 60.5(2) . . . 12 ?
I1 C2 I1 F2 60.5(2) 3 . . 12 ?
C1 C2 I1 F1 0.0 3 . . 3 ?
C1 C2 I1 F1 180.0 . . . 3 ?
I1 C2 I1 F1 180.0 3 . . 3 ?
C4 C3 C4 C4 0.0 4_566 . . 12 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041

_vrf_PLAT242_CF3CH2IC6H6_160K    
;
PROBLEM: Low  'MainMol' Ueq as Compared to Neighbors of     C2 Check            
 
RESPONSE: It was checked. The atom type is correct.
;

_vrf_PLAT331_CF3CH2IC6H6_160K    
;
PROBLEM: Small Average Phenyl C-C Dist C3      -C4_d      1.37 Ang.             
 
RESPONSE: It was checked. It can be related to the thermal motions of
 carbon atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3CH2IC6H6_100K
_database_code_depnum_ccdc_archive 'CCDC 1873287'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,1,1-Trifluoro-2-iodoethane benzene 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H2 F3 I, C6 H6'
_chemical_formula_sum            'C8 H8 F3 I'
_chemical_formula_weight         288.04

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'


# CRYSTAL DATA


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.6928(5)
_cell_length_b                   7.8172(5)
_cell_length_c                   11.1700(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1020.99(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4640
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      31.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Data were collected for the in-situ low-temperature crystallized
 single crystal. 
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8489
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.99
_reflns_number_total             557
_reflns_number_gt                511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0145P)\^2\^+1.0345P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    hetero
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         557
_refine_ls_number_parameters     52
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1050(9) 0.1361(13) 0.2500 0.052(3) Uani 0.50 2 d SP . .
F1 F 0.2013(3) 0.2330(5) 0.2500 0.0584(10) Uani 0.50 2 d SP . .
F2 F 0.1150(2) 0.0335(4) 0.3455(3) 0.0733(9) Uani 0.50 1 d P . .
C2 C 0.0000 0.2419(4) 0.2500 0.0284(7) Uani 1 4 d S . .
H2 H 0.0000 0.317(3) 0.3199(16) 0.034 Uiso 1 2 d SD . .
I1 I -0.14935(5) 0.09630(9) 0.2500 0.04351(18) Uani 0.50 2 d SP . .
C3 C -0.1176(3) 0.5000 0.5000 0.0426(7) Uani 1 2 d SD . .
H3 H -0.1979(19) 0.5000 0.5000 0.051 Uiso 1 2 d SD . .
C4 C -0.05867(19) 0.6242(2) 0.43806(16) 0.0420(5) Uani 1 1 d D . .
H4 H -0.0988(17) 0.709(2) 0.3938(18) 0.050 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.045(6) 0.046(5) 0.065(5) 0.000 0.000 -0.003(4)
F1 0.0218(16) 0.056(2) 0.097(3) 0.000 0.000 -0.0081(16)
F2 0.0517(15) 0.0601(17) 0.108(2) 0.0455(17) -0.0222(17) 0.0046(14)
C2 0.0259(17) 0.0294(18) 0.0299(17) 0.000 0.000 0.000
I1 0.0280(3) 0.0547(4) 0.0478(3) 0.000 0.000 -0.0095(2)
C3 0.0334(14) 0.0601(19) 0.0345(14) -0.0102(13) 0.000 0.000
C4 0.0597(13) 0.0384(10) 0.0280(9) -0.0004(7) -0.0071(9) 0.0131(9)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 I1 0.605(10) 3 ?
C1 F2 1.339(6) 10_556 ?
C1 F2 1.339(6) . ?
C1 F1 1.357(10) . ?
C1 C2 1.480(11) . ?
F1 I1 1.229(3) 3 ?
F2 I1 1.241(3) 3 ?
C2 C1 1.480(11) 3 ?
C2 I1 2.0844(19) . ?
C2 I1 2.0844(19) 3 ?
C2 H2 0.98(2) . ?
I1 C1 0.605(10) 3 ?
I1 F1 1.229(4) 3 ?
I1 F2 1.241(3) 3 ?
I1 F2 1.241(3) 12 ?
C3 C4 1.377(2) . ?
C3 C4 1.377(2) 4_566 ?
C3 H3 0.94(2) . ?
C4 C4 1.372(4) 12 ?
C4 H4 0.952(18) . ?

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
I1 C1 F2 67.5(6) 3 10_556 ?
I1 C1 F2 67.5(6) 3 . ?
F2 C1 F2 105.5(8) 10_556 . ?
I1 C1 F1 64.9(9) 3 . ?
F2 C1 F1 105.2(6) 10_556 . ?
F2 C1 F1 105.2(6) . . ?
I1 C1 C2 177.0(13) 3 . ?
F2 C1 C2 114.0(5) 10_556 . ?
F2 C1 C2 114.0(5) . . ?
F1 C1 C2 112.1(7) . . ?
C1 C2 C1 112.1(8) 3 . ?
C1 C2 I1 112.9(4) . . ?
C1 C2 I1 112.9(4) 3 3 ?
I1 C2 I1 113.82(16) . 3 ?
C1 C2 H2 109.6(7) 3 . ?
C1 C2 H2 109.6(7) . . ?
I1 C2 H2 109.1(7) . . ?
I1 C2 H2 109.1(7) 3 . ?
C1 I1 F1 88.6(10) 3 3 ?
C1 I1 F2 85.7(5) 3 3 ?
F1 I1 F2 120.27(15) 3 3 ?
C1 I1 F2 85.7(5) 3 12 ?
F1 I1 F2 120.27(15) 3 12 ?
F2 I1 F2 118.5(3) 3 12 ?
F1 I1 C2 86.50(18) 3 . ?
F2 I1 C2 86.82(14) 3 . ?
F2 I1 C2 86.82(14) 12 . ?
C4 C3 C4 119.9(3) . 4_566 ?
C4 C3 H3 120.04(14) . . ?
C4 C3 H3 120.04(14) 4_566 . ?
C4 C4 C3 120.04(14) 12 . ?
C4 C4 H4 119.5(13) 12 . ?
C3 C4 H4 120.5(13) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 F1 I1 -55.6(5) 10_556 . . 3 ?
F2 C1 F1 I1 55.6(5) . . . 3 ?
C2 C1 F1 I1 180.0 . . . 3 ?
F2 C1 F2 I1 57.0(7) 10_556 . . 3 ?
F1 C1 F2 I1 -53.9(8) . . . 3 ?
C2 C1 F2 I1 -177.1(13) . . . 3 ?
F2 C1 C2 C1 60.6(6) 10_556 . . 3 ?
F2 C1 C2 C1 -60.6(6) . . . 3 ?
F1 C1 C2 C1 180.0 . . . 3 ?
F2 C1 C2 I1 60.6(6) 10_556 . . . ?
F2 C1 C2 I1 -60.6(6) . . . . ?
F1 C1 C2 I1 180.0 . . . . ?
F2 C1 C2 I1 -119.4(6) 10_556 . . 3 ?
F2 C1 C2 I1 119.4(6) . . . 3 ?
F1 C1 C2 I1 0.0 . . . 3 ?
C1 C2 I1 C1 0.0 . . . 3 ?
I1 C2 I1 C1 0.0 3 . . 3 ?
C1 C2 I1 F1 180.0 3 . . 3 ?
C1 C2 I1 F1 180.0 . . . 3 ?
I1 C2 I1 F1 180.0 3 . . 3 ?
C1 C2 I1 F2 -59.39(15) 3 . . 3 ?
C1 C2 I1 F2 -59.39(15) . . . 3 ?
I1 C2 I1 F2 -59.39(15) 3 . . 3 ?
C1 C2 I1 F2 59.39(15) 3 . . 12 ?
C1 C2 I1 F2 59.39(15) . . . 12 ?
I1 C2 I1 F2 59.39(15) 3 . . 12 ?
C4 C3 C4 C4 0.0 4_566 . . 12 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.048

_vrf_PLAT242_CF3CH2IC6H6_100K    
;
PROBLEM: Low  'MainMol' Ueq as Compared to Neighbors of     C2 Check            
 
RESPONSE: It was checked. The atom type is correct.
;


#############################################################################


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3CH2I_185K
_database_code_depnum_ccdc_archive 'CCDC 1873284'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,1,1-Trifluoro-2-iodoethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H2 F3 I'
_chemical_formula_sum            'C2 H2 F3 I'
_chemical_formula_weight         209.94

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'


# CRYSTAL DATA


_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.4193(2)
_cell_length_b                   20.4193(2)
_cell_length_c                   4.7907(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1997.47(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    185.0(1)
_cell_measurement_reflns_used    13256
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      31.9

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    6.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Data were collected for the in-situ low-temperature crystallized
 single crystal. 
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      185.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15467
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.93
_reflns_number_total             970
_reflns_number_gt                961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0144P)\^2\^+6.3831P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    hetero
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00118(9)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         970
_refine_ls_number_parameters     62
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27973(18) 0.36195(18) 0.5963(8) 0.0379(8) Uani 1 1 d . . .
F2 F 0.31187(13) 0.39842(12) 0.4126(5) 0.0543(6) Uani 1 1 d . . .
F1 F 0.24147(12) 0.40147(14) 0.7435(5) 0.0593(7) Uani 1 1 d . . .
F3 F 0.24036(12) 0.32281(13) 0.4468(6) 0.0566(6) Uani 1 1 d . . .
I1 I 0.382986(12) 0.255598(11) 0.56367(6) 0.04038(14) Uani 1 1 d . . .
C2 C 0.32391(19) 0.32442(19) 0.7848(8) 0.0379(8) Uani 1 1 d D . .
H21 H 0.2999(18) 0.2998(18) 0.913(8) 0.046 Uiso 1 1 d D . .
H22 H 0.3528(18) 0.3533(18) 0.876(8) 0.046 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0375(19) 0.042(2) 0.0342(19) -0.0004(16) 0.0030(16) -0.0001(16)
F2 0.0687(16) 0.0466(13) 0.0478(14) 0.0151(11) 0.0100(12) 0.0003(11)
F1 0.0551(15) 0.0676(16) 0.0552(16) -0.0092(13) 0.0093(12) 0.0233(12)
F3 0.0466(13) 0.0665(16) 0.0568(16) -0.0072(13) -0.0151(12) -0.0073(11)
I1 0.04255(18) 0.03579(17) 0.04281(19) -0.00046(10) 0.00363(11) 0.00218(9)
C2 0.044(2) 0.040(2) 0.0292(19) -0.0049(15) 0.0024(16) 0.0014(16)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 F1 1.326(4) . ?
C1 F2 1.327(4) . ?
C1 F3 1.341(4) . ?
C1 C2 1.489(5) . ?
I1 C2 2.134(4) . ?
C2 H21 0.93(3) . ?
C2 H22 0.94(3) . ?

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
F1 C1 F2 107.6(3) . . ?
F1 C1 F3 107.1(3) . . ?
F2 C1 F3 106.1(3) . . ?
F1 C1 C2 110.3(3) . . ?
F2 C1 C2 113.1(3) . . ?
F3 C1 C2 112.4(3) . . ?
C1 C2 I1 112.4(3) . . ?
C1 C2 H21 111(3) . . ?
I1 C2 H21 106(3) . . ?
C1 C2 H22 110(3) . . ?
I1 C2 H22 107(3) . . ?
H21 C2 H22 111(4) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 I1 176.6(2) . . . . ?
F2 C1 C2 I1 -62.8(4) . . . . ?
F3 C1 C2 I1 57.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3CH2I_100K
_database_code_depnum_ccdc_archive 'CCDC 1873285'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 1,1,1-Trifluoro-2-iodoethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H2 F3 I'
_chemical_formula_sum            'C2 H2 F3 I'
_chemical_formula_weight         209.94

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'



# CRYSTAL DATA


_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.2203(3)
_cell_length_b                   20.2203(3)
_cell_length_c                   4.7384(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1937.35(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    15363
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      31.9

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    6.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Data were collected for the in-situ low-temperature crystallized
 single crystal. 
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14784
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.97
_reflns_number_total             949
_reflns_number_gt                949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0122P)\^2\^+16.2087P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    hetero
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00146(11)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         949
_refine_ls_number_parameters     62
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_restrained_S_all      1.408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2786(2) 0.3621(2) 0.5982(9) 0.0178(9) Uani 1 1 d . . .
F2 F 0.31206(14) 0.39972(13) 0.4136(6) 0.0258(6) Uani 1 1 d . . .
F1 F 0.23949(13) 0.40189(14) 0.7455(6) 0.0278(6) Uani 1 1 d . . .
F3 F 0.23902(13) 0.32280(14) 0.4417(6) 0.0260(6) Uani 1 1 d . . .
I1 I 0.383111(13) 0.254661(13) 0.56507(6) 0.01847(15) Uani 1 1 d . . .
C2 C 0.3230(2) 0.3240(2) 0.7894(10) 0.0186(9) Uani 1 1 d D . .
H21 H 0.298(2) 0.299(2) 0.921(10) 0.022 Uiso 1 1 d D . .
H22 H 0.351(2) 0.354(2) 0.889(11) 0.022 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.018(2) 0.020(2) 0.016(2) -0.0011(17) 0.0020(17) -0.0005(17)
F2 0.0334(15) 0.0216(13) 0.0226(14) 0.0080(11) 0.0060(12) -0.0019(11)
F1 0.0259(14) 0.0298(15) 0.0277(15) -0.0040(12) 0.0062(12) 0.0117(11)
F3 0.0218(13) 0.0301(15) 0.0261(15) -0.0039(12) -0.0073(12) -0.0030(11)
I1 0.01921(19) 0.01616(18) 0.0200(2) -0.00037(11) 0.00166(11) 0.00120(10)
C2 0.022(2) 0.019(2) 0.015(2) -0.0038(17) 0.0036(18) 0.0014(17)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 F1 1.327(5) . ?
C1 F2 1.342(5) . ?
C1 F3 1.350(5) . ?
C1 C2 1.490(6) . ?
I1 C2 2.139(4) . ?
C2 H21 0.94(4) . ?
C2 H22 0.95(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
F1 C1 F2 107.5(4) . . ?
F1 C1 F3 107.0(3) . . ?
F2 C1 F3 105.9(4) . . ?
F1 C1 C2 110.7(4) . . ?
F2 C1 C2 112.8(4) . . ?
F3 C1 C2 112.7(4) . . ?
C1 C2 I1 112.3(3) . . ?
C1 C2 H21 111(3) . . ?
I1 C2 H21 106(3) . . ?
C1 C2 H22 109(3) . . ?
I1 C2 H22 109(3) . . ?
H21 C2 H22 109(5) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 I1 176.5(3) . . . . ?
F2 C1 C2 I1 -63.1(4) . . . . ?
F3 C1 C2 I1 56.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3I2C6H6_140K
_database_code_depnum_ccdc_archive 'CCDC 1873283'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;


# CHEMICAL DATA


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Bis(trifluoroiodomethane) benzene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C F3 I)2, C6 H6'
_chemical_formula_sum            'C8 H6 F6 I2'
_chemical_formula_weight         469.93

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'


# CRYSTAL DATA


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'


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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.7050(5)
_cell_length_b                   8.7152(4)
_cell_length_c                   9.7655(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.146(7)
_cell_angle_gamma                90.00
_cell_volume                     695.54(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.0(1)
_cell_measurement_reflns_used    4171
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      31.1

_exptl_crystal_description       pillar
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
_exptl_absorpt_coefficient_mu    4.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Data were collected for the in-situ low-temperature crystallized single
crystal.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      140.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5814
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         25.96
_reflns_number_total             729
_reflns_number_gt                696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0350P)\^2\^+2.3107P] where
 P=(Fo\^2\^+2Fc\^2\^)/3'
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    hetero
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         729
_refine_ls_number_parameters     63
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32360(6) 0.0000 0.27448(6) 0.0646(4) Uani 1 2 d S A .
C1 C 0.1588(9) 0.0000 0.3887(9) 0.066(2) Uani 1 2 d SD . .
F11 F 0.2253(13) 0.0000 0.5281(10) 0.102(3) Uani 0.655(13) 2 d SPDU A 1
F21 F 0.0576(9) 0.1197(9) 0.3533(9) 0.111(3) Uani 0.655(13) 1 d PDU A 1
F12 F 0.012(2) 0.0000 0.308(3) 0.112(6) Uani 0.345(13) 2 d SPDU A 2
F22 F 0.1885(19) 0.1180(16) 0.4756(15) 0.115(5) Uani 0.345(13) 1 d PDU A 2
C2 C 0.6245(8) 0.0789(8) 0.1023(6) 0.0659(15) Uani 1 1 d D . .
H2 H 0.714(7) 0.125(8) 0.170(7) 0.079 Uiso 1 1 d D . .
C3 C 0.5000 0.1589(10) 0.0000 0.0640(19) Uani 1 2 d SD . .
H3 H 0.5000 0.265(7) 0.0000 0.077 Uiso 1 2 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0621(5) 0.0736(5) 0.0689(5) 0.000 0.0361(3) 0.000
C1 0.045(4) 0.094(6) 0.060(5) 0.000 0.018(4) 0.000
F11 0.086(5) 0.161(8) 0.071(5) 0.000 0.040(4) 0.000
F21 0.097(5) 0.123(6) 0.135(6) 0.021(4) 0.069(4) 0.046(4)
F12 0.088(9) 0.136(11) 0.123(10) 0.000 0.049(8) 0.000
F22 0.122(8) 0.125(8) 0.118(8) -0.035(7) 0.069(6) 0.004(7)
C2 0.067(3) 0.073(3) 0.051(3) -0.005(3) 0.013(3) -0.006(3)
C3 0.069(5) 0.061(4) 0.061(4) 0.000 0.022(4) 0.000


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 2.099(9) . ?
C1 F12 1.247(18) . ?
C1 F11 1.283(11) . ?
C1 F22 1.302(14) . ?
C1 F22 1.302(14) 6 ?
C1 F21 1.332(8) 6 ?
C1 F21 1.332(8) . ?
C2 C2 1.375(13) 6 ?
C2 C3 1.383(8) . ?
C2 H2 0.92(6) . ?
C3 C2 1.383(8) 2_655 ?
C3 H3 0.92(6) . ?

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
F12 C1 F22 110.0(9) . . ?
F12 C1 F22 110.0(9) . 6 ?
F22 C1 F22 104.4(13) . 6 ?
F11 C1 F21 107.0(6) . 6 ?
F11 C1 F21 107.0(6) . . ?
F21 C1 F21 103.1(8) 6 . ?
F12 C1 I1 113.9(12) . . ?
F11 C1 I1 115.0(7) . . ?
F22 C1 I1 109.1(8) . . ?
F22 C1 I1 109.1(8) 6 . ?
F21 C1 I1 112.0(5) 6 . ?
F21 C1 I1 112.0(5) . . ?
C2 C2 C3 120.3(4) 6 . ?
C2 C2 H2 116(4) 6 . ?
C3 C2 H2 124(5) . . ?
C2 C3 C2 119.4(8) 2_655 . ?
C2 C3 H3 120.3(4) 2_655 . ?
C2 C3 H3 120.3(4) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C2 C3 C2 0.0 6 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.96
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.119

_vrf_PLAT234_CF3I2C6H6_140K      
;
PROBLEM: Large Hirshfeld Difference F12      --C1          0.23 Ang.           
 
RESPONSE: The -CF3 group is disordered. The disordered
parts were treated using appropriate geometrical restrains.
;

_vrf_PLAT342_CF3I2C6H6_140K      
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.009 Ang.            
 
RESPONSE: It was checked. Intensity data were collected for the
<i>in-situ</i> low-temperature crystallized single crystal.
;
