# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Andrzej Katrusiak'
_publ_contact_author_email       KATRAN@AMU.EDU.PL

_publ_section_title              
;
Weak intermolecular interactions and molecular
aggregation in isostructural dihaloperfluoroethanes
;
loop_
_publ_author_name
'Andrzej Katrusiak'
'Anna Olejniczak'
'Ashwani Vij'

# Attachment 'BrCF2CF2Br.cif'

data_BrCF2CF2Br
_database_code_depnum_ccdc_archive 'CCDC 655827'

_chemical_name_systematic        
;
1,2-dibromo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1,2-dibromo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 Br2 F4'
_chemical_formula_sum            'C2 Br2 F4'
_chemical_formula_weight         259.84
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   5.768(1)
_cell_length_b                   6.078(1)
_cell_length_c                   8.080(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.01(3)
_cell_angle_gamma                90.00
_cell_volume                     270.88(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    342
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      29.53
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1.03(5)E6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_exptl_absorpt_coefficient_mu    14.936
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.20
_exptl_special_details           
;
high-pressure measurement of 1,2-dibromotetrafluoroethane at 1.03(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            2085
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_theta_min         4.27
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_full        29.53
_diffrn_measured_fraction_theta_max 0.452
_diffrn_measured_fraction_theta_full 0.452
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_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.
;
_reflns_number_total             342
_reflns_number_gt                315
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_number_reflns         342
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.2384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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 0.5650(13) 0.6036(12) 0.0451(10) 0.039(2) Uani 1 1 d . . .
F1 F 0.3997(12) 0.7501(7) 0.0563(10) 0.058(2) Uani 1 1 d . . .
F2 F 0.7016(8) 0.5489(8) 0.2025(6) 0.063(2) Uani 1 1 d . . .
Br1 Br 0.76158(15) 0.72885(14) -0.08549(14) 0.0485(6) Uani 1 1 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 0.040(4) 0.030(5) 0.049(6) 0.000(3) 0.019(4) 0.002(3)
F1 0.079(4) 0.046(4) 0.071(7) -0.005(2) 0.057(5) 0.0090(19)
F2 0.072(3) 0.079(5) 0.027(5) 0.007(2) -0.004(3) -0.022(2)
Br1 0.0474(7) 0.0424(9) 0.0620(12) 0.0087(3) 0.0258(6) 0.0002(3)

_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(10) . ?
C1 F2 1.328(9) . ?
C1 C1 1.536(14) 3_665 ?
C1 Br1 1.918(9) . ?

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 109.8(8) . . ?
F1 C1 C1 108.8(8) . 3_665 ?
F2 C1 C1 108.6(7) . 3_665 ?
F1 C1 Br1 108.9(6) . . ?
F2 C1 Br1 110.2(5) . . ?
C1 C1 Br1 110.5(8) 3_665 . ?

#END
# Attachment 'BrCF2CF2I.cif'

data_BrCF2CF2I_06GPa
_database_code_depnum_ccdc_archive 'CCDC 655828'

_chemical_name_systematic        
;
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 Br F4 I'
_chemical_formula_sum            'C2 Br F4 I'
_chemical_formula_weight         306.83
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   6.1357(12)
_cell_length_b                   6.1449(12)
_cell_length_c                   8.3967(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.30(3)
_cell_angle_gamma                90.00
_cell_volume                     300.57(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    225
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      28.66
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       0.60(5)GPa

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             272
_exptl_absorpt_coefficient_mu    11.950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.28
_exptl_special_details           
;
high-pressure measurement of 1-bromo-2-iodotetrafluoroethane at 0.60(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            2252
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_full        28.66
_diffrn_measured_fraction_theta_max 0.290
_diffrn_measured_fraction_theta_full 0.290
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_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.
;
_reflns_number_total             225
_reflns_number_gt                208
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1166
_refine_ls_wR_factor_ref         0.2734
_refine_ls_wR_factor_gt          0.2670
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         225
_refine_ls_number_parameters     18
_refine_ls_number_restraints     1
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1087P)²+11.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.24(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
Br Br -0.2901 2.4595 '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'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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
I1A I 0.7447(6) 0.7439(4) -0.0907(11) 0.068(3) Uiso 0.50 1 d P . .
Br1A Br 0.7447(6) 0.7439(4) -0.0907(11) 0.068(3) Uiso 0.50 1 d P . .
C1A C 0.543(8) 0.603(6) 0.052(7) 0.083(13) Uiso 1 1 d D . .
F3A F 0.686(9) 0.528(5) 0.151(14) 0.132(12) Uiso 1 1 d . . .
F2A F 0.366(8) 0.721(4) 0.050(12) 0.125(11) Uiso 1 1 d . . .

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
I1A C1A 2.16(5) . ?
Br1A C1A 2.16(5) . ?
C1A F3A 1.10(9) . ?
C1A F2A 1.30(5) . ?
C1A C1A 1.53(2) 3_665 ?
_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_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
F3A C1A F2A 135(8) . . ?
F3A C1A C1A 98(6) . 3_665 ?
F2A C1A C1A 108(5) . 3_665 ?
F3A C1A I1A 97(5) . . ?
F2A C1A I1A 113(5) . . ?
C1A C1A I1A 99(4) 3_665 . ?
F3A C1A Br1A 97(5) . . ?
F2A C1A Br1A 113(5) . . ?
C1A C1A Br1A 99(4) 3_665 . ?
I1A C1A Br1A 0.0(4) . . ?

#AND

data_BrCF2CF2I_11GPa
_database_code_depnum_ccdc_archive 'CCDC 655829'

_chemical_name_systematic        
;
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 F4 Br I'
_chemical_formula_sum            'C2 Br F4 I'
_chemical_formula_weight         306.83
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   5.9698(12)
_cell_length_b                   6.1503(12)
_cell_length_c                   8.2360(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.58(3)
_cell_angle_gamma                90.00
_cell_volume                     286.63(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    362
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      29.39
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       1.10(5)GPa

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             272
_exptl_absorpt_coefficient_mu    12.531
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.25
_exptl_special_details           
;
high-pressure measurement of 1-bromo-2-iodotetrafluoroethane at 1.10(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            2216
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_full        29.39
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measured_fraction_theta_full 0.457
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_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.
;
_reflns_number_total             362
_reflns_number_gt                312
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_number_reflns         362
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+2.4834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
Br Br -0.2901 2.4595 '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'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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
I1A I 0.76028(18) 0.74268(14) -0.08691(19) 0.0485(7) Uani 0.50 1 d P . .
Br1A Br 0.76028(18) 0.74268(14) -0.08691(19) 0.0485(7) Uani 0.50 1 d P . .
C1A C 0.568(4) 0.601(3) 0.046(4) 0.080(10) Uani 1 1 d . . .
F3A F 0.701(2) 0.541(2) 0.201(2) 0.100(6) Uani 1 1 d . . .
F2A F 0.398(2) 0.7411(12) 0.057(2) 0.086(5) Uani 1 1 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
I1A 0.0503(8) 0.0471(9) 0.0533(19) 0.0060(4) 0.0238(10) -0.0024(4)
Br1A 0.0503(8) 0.0471(9) 0.0533(19) 0.0060(4) 0.0238(10) -0.0024(4)
C1A 0.087(13) 0.051(12) 0.12(4) 0.005(9) 0.064(19) -0.010(8)
F3A 0.110(10) 0.114(10) 0.07(2) 0.009(8) 0.013(12) -0.049(7)
F2A 0.110(8) 0.061(7) 0.125(18) -0.003(4) 0.090(11) 0.021(4)

_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
I1A C1A 2.022(17) . ?
Br1A C1A 2.022(17) . ?
C1A F3A 1.32(3) . ?
C1A F2A 1.354(19) . ?
C1A C1A 1.55(4) 3_665 ?

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
F3A C1A F2A 110(2) . . ?
F3A C1A C1A 108(2) . 3_665 ?
F2A C1A C1A 105(2) . 3_665 ?
F3A C1A I1A 111.8(13) . . ?
F2A C1A I1A 109.3(11) . . ?
C1A C1A I1A 112(2) 3_665 . ?
F3A C1A Br1A 111.8(13) . . ?
F2A C1A Br1A 109.3(11) . . ?
C1A C1A Br1A 112(2) 3_665 . ?
I1A C1A Br1A 0.00(7) . . ?

#AND

data_BrCF2CF2I_34GPa
_database_code_depnum_ccdc_archive 'CCDC 655830'

_chemical_name_systematic        
;
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 F4 Br I'
_chemical_formula_sum            'C2 Br F4 I'
_chemical_formula_weight         306.83
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   5.7683(12)
_cell_length_b                   6.0823(12)
_cell_length_c                   8.0112(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.92(3)
_cell_angle_gamma                90.00
_cell_volume                     264.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    330
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      29.66
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       3.50(5)GPa

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             272
_exptl_absorpt_coefficient_mu    13.592
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.23
_exptl_special_details           
;
high-pressure measurement of 1-bromo-2-iodotetrafluoroethane at 3.40(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            1960
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_full        29.66
_diffrn_measured_fraction_theta_max 0.444
_diffrn_measured_fraction_theta_full 0.444
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_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.
;
_reflns_number_total             330
_reflns_number_gt                272
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_number_reflns         330
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1199P)²+2.3034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.003(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
Br Br -0.2901 2.4595 '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'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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
I1A I 0.7727(3) 0.74252(14) -0.08645(19) 0.0316(10) Uani 0.50 1 d P . .
Br1A Br 0.7727(3) 0.74252(14) -0.08645(19) 0.0316(10) Uani 0.50 1 d P . .
C1A C 0.562(4) 0.601(2) 0.043(2) 0.046(6) Uani 1 1 d . . .
F3A F 0.709(2) 0.5457(17) 0.2119(16) 0.051(4) Uani 1 1 d . . .
F2A F 0.413(4) 0.7494(11) 0.065(3) 0.054(6) Uani 1 1 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
I1A 0.033(2) 0.0262(13) 0.0409(16) 0.0028(3) 0.0197(17) -0.0015(3)
Br1A 0.033(2) 0.0262(13) 0.0409(16) 0.0028(3) 0.0197(17) -0.0015(3)
C1A 0.08(2) 0.018(10) 0.052(12) -0.010(6) 0.040(15) 0.003(6)
F3A 0.028(14) 0.066(8) 0.042(9) 0.003(5) -0.008(10) -0.024(4)
F2A 0.062(18) 0.035(10) 0.089(15) -0.012(3) 0.056(15) 0.005(3)

_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
I1A C1A 2.041(14) . ?
Br1A C1A 2.041(14) . ?
C1A F2A 1.295(17) . ?
C1A F3A 1.37(2) . ?
C1A C1A 1.47(3) 3_665 ?

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
F2A C1A F3A 105.1(13) . . ?
F2A C1A C1A 114(2) . 3_665 ?
F3A C1A C1A 107.2(15) . 3_665 ?
F2A C1A Br1A 108.2(9) . . ?
F3A C1A Br1A 109.1(12) . . ?
C1A C1A Br1A 112.8(11) 3_665 . ?
F2A C1A I1A 108.2(9) . . ?
F3A C1A I1A 109.1(12) . . ?
C1A C1A I1A 112.8(11) 3_665 . ?
Br1A C1A I1A 0.00(7) . . ?

#END
# Attachment 'ICF2CF2I.cif'

data_ICF2CF2I_016GPa
_database_code_depnum_ccdc_archive 'CCDC 655831'

_chemical_name_systematic        
;
1,2-diiodo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1,2-diiodo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 F4 I2'
_chemical_formula_sum            'C2 F4 I2'
_chemical_formula_weight         353.82
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   6.563(2)
_cell_length_b                   6.293(4)
_cell_length_c                   8.935(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.47(5)
_cell_angle_gamma                90.00
_cell_volume                     353.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    436
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      30.08
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       0.16(5)E6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308
_exptl_absorpt_coefficient_mu    8.868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_T_max  0.37
_exptl_special_details           
;
high-pressure measurement of 1,2-diiodotetrafluoroethane at 0.16(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            2575
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_full        30.08
_diffrn_measured_fraction_theta_max 0.420
_diffrn_measured_fraction_theta_full 0.420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_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.
;
_reflns_number_total             436
_reflns_number_gt                310
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.245
_refine_ls_number_reflns         436
_refine_ls_number_parameters     47
_refine_ls_number_restraints     9
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+1.1136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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 0.28647(16) 0.2335(2) 0.10301(14) 0.1113(10) Uani 1 1 d D . .
C1 C 0.534(3) 0.3833(19) 0.023(4) 0.17(3) Uiso 0.33 1 d PD . .
C2 C 0.467(5) 0.513(3) 0.077(2) 0.31(8) Uiso 0.33 1 d PD . .
C3 C 0.386(2) 0.461(4) -0.0425(17) 0.042(6) Uiso 0.33 1 d PD . .
F1 F 0.306(5) 0.479(7) -0.183(3) 0.102(10) Uiso 0.33 1 d P . .
F2 F 0.264(4) 0.608(7) -0.093(4) 0.087(8) Uiso 0.33 1 d P . .
F3 F 0.271(4) 0.670(5) -0.030(5) 0.082(7) Uiso 0.33 1 d P . .
F1' F 0.468(7) 0.306(7) -0.152(4) 0.104(10) Uiso 0.33 1 d P . .
F2' F 0.385(6) 0.390(7) -0.186(3) 0.077(7) Uiso 0.33 1 d P . .
F3' F 0.359(10) 0.687(8) 0.055(7) 0.167(18) Uiso 0.33 1 d P . .

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 0.1138(11) 0.106(2) 0.1290(15) 0.0153(6) 0.0593(8) -0.0077(7)
_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 C3 2.155(9) . ?
I1 C1 2.167(10) . ?
I1 C2 2.169(10) . ?
C1 C3 1.092(10) . ?
C1 C2 1.102(13) 3_665 ?
C1 C2 1.097(10) . ?
C1 C3 1.104(12) 3_665 ?
C1 F3' 1.21(5) 3_665 ?
C1 F3 1.31(3) 3_665 ?
C1 F2 1.30(4) 3_665 ?
C1 F1' 1.57(5) . ?
C1 C1 1.555(10) 3_665 ?
C1 F2' 1.85(4) . ?
C1 F1 1.75(4) 3_665 ?
C2 C3 1.101(12) 3_665 ?
C2 C1 1.102(13) 3_665 ?
C2 C3 1.095(10) . ?
C2 F2' 1.32(3) 3_665 ?
C2 F1' 1.33(4) 3_665 ?
C2 F3' 1.29(6) . ?
C2 F1 1.52(5) 3_665 ?
C2 C2 1.555(10) 3_665 ?
C2 F3 1.69(5) . ?
C2 F2 1.81(5) . ?
C2 F2 1.88(4) 3_665 ?
C3 C2 1.101(12) 3_665 ?
C3 C1 1.104(12) 3_665 ?
C3 F2 1.22(4) . ?
C3 F1 1.22(3) . ?
C3 F2' 1.36(3) . ?
C3 F3 1.54(4) . ?
C3 C3 1.551(10) 3_665 ?
C3 F1' 1.57(5) . ?
C3 F3' 1.71(6) . ?
F1 F2' 0.77(4) . ?
F1 F2 1.23(4) . ?
F1 F1' 1.49(5) . ?
F1 C2 1.52(5) 3_665 ?
F1 C1 1.75(4) 3_665 ?
F2 F3 0.68(3) . ?
F2 C1 1.30(4) 3_665 ?
F2 F3' 1.39(6) . ?
F2 C2 1.88(4) 3_665 ?
F3 F3' 0.82(5) . ?
F3 C1 1.31(3) 3_665 ?
F1' F2' 0.75(4) . ?
F1' F3' 1.22(6) 3_665 ?
F1' C2 1.33(4) 3_665 ?
F2' C2 1.32(3) 3_665 ?
F3' C1 1.21(5) 3_665 ?
F3' F1' 1.22(6) 3_665 ?

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
C3 I1 C1 29.3(3) . . ?
C3 I1 C2 29.3(3) . . ?
C1 I1 C2 29.3(3) . . ?
C3 C1 C2 60.2(9) . 3_665 ?
C3 C1 C2 60.0(8) . . ?
C2 C1 C2 90.0(6) 3_665 . ?
C3 C1 C3 89.9(6) . 3_665 ?
C2 C1 C3 59.5(6) 3_665 3_665 ?
C2 C1 C3 60.0(9) . 3_665 ?
C3 C1 F3' 115(5) . 3_665 ?
C2 C1 F3' 68(4) 3_665 3_665 ?
C2 C1 F3' 154(3) . 3_665 ?
C3 C1 F3' 95(3) 3_665 3_665 ?
C3 C1 F3 148(3) . 3_665 ?
C2 C1 F3 88(3) 3_665 3_665 ?
C2 C1 F3 133(4) . 3_665 ?
C3 C1 F3 79(3) 3_665 3_665 ?
F3' C1 F3 38(2) 3_665 3_665 ?
C3 C1 F2 150(2) . 3_665 ?
C2 C1 F2 98(2) 3_665 3_665 ?
C2 C1 F2 104(4) . 3_665 ?
C3 C1 F2 61(3) 3_665 3_665 ?
F3' C1 F2 67(3) 3_665 3_665 ?
F3 C1 F2 30.3(15) 3_665 3_665 ?
C3 C1 F1' 70(3) . . ?
C2 C1 F1' 56(2) 3_665 . ?
C2 C1 F1' 129(4) . . ?
C3 C1 F1' 114.6(19) 3_665 . ?
F3' C1 F1' 50(3) 3_665 . ?
F3 C1 F1' 88(2) 3_665 . ?
F2 C1 F1' 117(2) 3_665 . ?
C3 C1 C1 45.2(6) . 3_665 ?
C2 C1 C1 44.9(6) 3_665 3_665 ?
C2 C1 C1 45.1(6) . 3_665 ?
C3 C1 C1 44.6(6) 3_665 3_665 ?
F3' C1 C1 111(3) 3_665 3_665 ?
F3 C1 C1 117.2(18) 3_665 3_665 ?
F2 C1 C1 105(3) 3_665 3_665 ?
F1' C1 C1 93(3) . 3_665 ?
C3 C1 F2' 47(3) . . ?
C2 C1 F2' 44.9(14) 3_665 . ?
C2 C1 F2' 105(3) . . ?
C3 C1 F2' 103.5(17) 3_665 . ?
F3' C1 F2' 70(3) 3_665 . ?
F3 C1 F2' 106(3) 3_665 . ?
F2 C1 F2' 132(2) 3_665 . ?
F1' C1 F2' 23.7(16) . . ?
C1 C1 F2' 72(3) 3_665 . ?
C3 C1 F1 117(3) . 3_665 ?
C2 C1 F1 103.4(17) 3_665 3_665 ?
C2 C1 F1 60(3) . 3_665 ?
C3 C1 F1 44.0(17) 3_665 3_665 ?
F3' C1 F1 110(3) 3_665 3_665 ?
F3 C1 F1 75(2) 3_665 3_665 ?
F2 C1 F1 44.5(18) 3_665 3_665 ?
F1' C1 F1 154.1(15) . 3_665 ?
C1 C1 F1 79(3) 3_665 3_665 ?
F2' C1 F1 147.3(18) . 3_665 ?
C3 C1 I1 74.7(8) . . ?
C2 C1 I1 133.7(12) 3_665 . ?
C2 C1 I1 75.4(8) . . ?
C3 C1 I1 134.5(12) 3_665 . ?
F3' C1 I1 130(3) 3_665 . ?
F3 C1 I1 133.5(16) 3_665 . ?
F2 C1 I1 128(2) 3_665 . ?
F1' C1 I1 99.9(16) . . ?
C1 C1 I1 108.2(9) 3_665 . ?
F2' C1 I1 96.5(13) . . ?
F1 C1 I1 106.0(16) 3_665 . ?
C3 C2 C1 59.4(6) 3_665 3_665 ?
C3 C2 C3 89.9(6) 3_665 . ?
C1 C2 C3 60.3(9) 3_665 . ?
C3 C2 C1 60.3(9) 3_665 . ?
C1 C2 C1 90.0(6) 3_665 . ?
C3 C2 C1 59.8(8) . . ?
C3 C2 F2' 68(2) 3_665 3_665 ?
C1 C2 F2' 99(2) 3_665 3_665 ?
C3 C2 F2' 155.8(14) . 3_665 ?
C1 C2 F2' 112(4) . 3_665 ?
C3 C2 F1' 80(2) 3_665 3_665 ?
C1 C2 F1' 80(3) 3_665 3_665 ?
C3 C2 F1' 138(4) . 3_665 ?
C1 C2 F1' 138(3) . 3_665 ?
F2' C2 F1' 33.0(17) 3_665 3_665 ?
C3 C2 F3' 108(2) 3_665 . ?
C1 C2 F3' 60(3) 3_665 . ?
C3 C2 F3' 91(4) . . ?
C1 C2 F3' 147(4) . . ?
F2' C2 F3' 88(3) 3_665 . ?
F1' C2 F3' 55(3) 3_665 . ?
C3 C2 F1 52.7(19) 3_665 3_665 ?
C1 C2 F1 105.4(17) 3_665 3_665 ?
C3 C2 F1 137(3) . 3_665 ?
C1 C2 F1 82(4) . 3_665 ?
F2' C2 F1 30(2) 3_665 3_665 ?
F1' C2 F1 62(2) 3_665 3_665 ?
F3' C2 F1 118(3) . 3_665 ?
C3 C2 C2 44.8(6) 3_665 3_665 ?
C1 C2 C2 44.9(6) 3_665 3_665 ?
C3 C2 C2 45.1(6) . 3_665 ?
C1 C2 C2 45.1(6) . 3_665 ?
F2' C2 C2 112(2) 3_665 3_665 ?
F1' C2 C2 113.7(16) 3_665 3_665 ?
F3' C2 C2 104(3) . 3_665 ?
F1 C2 C2 95(3) 3_665 3_665 ?
C3 C2 F3 109.9(16) 3_665 . ?
C1 C2 F3 50.8(17) 3_665 . ?
C3 C2 F3 63(3) . . ?
C1 C2 F3 122(3) . . ?
F2' C2 F3 115(3) 3_665 . ?
F1' C2 F3 82(2) 3_665 . ?
F3' C2 F3 28(3) . . ?
F1 C2 F3 142(2) 3_665 . ?
C2 C2 F3 86(3) 3_665 . ?
C3 C2 F2 102.1(16) 3_665 . ?
C1 C2 F2 45.1(13) 3_665 . ?
C3 C2 F2 41(3) . . ?
C1 C2 F2 100(3) . . ?
F2' C2 F2 133(3) 3_665 . ?
F1' C2 F2 101(3) 3_665 . ?
F3' C2 F2 50(3) . . ?
F1 C2 F2 150.2(19) 3_665 . ?
C2 C2 F2 68(2) 3_665 . ?
F3 C2 F2 22.0(13) . . ?
C3 C2 F2 38.1(15) 3_665 3_665 ?
C1 C2 F2 95.4(17) 3_665 3_665 ?
C3 C2 F2 98(3) . 3_665 ?
C1 C2 F2 42(3) . 3_665 ?
F2' C2 F2 70(2) 3_665 3_665 ?
F1' C2 F2 98(2) 3_665 3_665 ?
F3' C2 F2 145(2) . 3_665 ?
F1 C2 F2 40.5(15) 3_665 3_665 ?
C2 C2 F2 63(2) 3_665 3_665 ?
F3 C2 F2 145.8(17) . 3_665 ?
F2 C2 F2 130.3(8) . 3_665 ?
C1 C3 C2 60.3(9) . 3_665 ?
C1 C3 C2 60.2(8) . . ?
C2 C3 C2 90.1(6) 3_665 . ?
C1 C3 C1 90.1(6) . 3_665 ?
C2 C3 C1 59.7(6) 3_665 3_665 ?
C2 C3 C1 60.1(9) . 3_665 ?
C1 C3 F2 157(3) . . ?
C2 C3 F2 108(2) 3_665 . ?
C2 C3 F2 103(4) . . ?
C1 C3 F2 67(3) 3_665 . ?
C1 C3 F1 130(4) . . ?
C2 C3 F1 82(3) 3_665 . ?
C2 C3 F1 157(3) . . ?
C1 C3 F1 97(3) 3_665 . ?
F2 C3 F1 60(2) . . ?
C1 C3 F2' 97(4) . . ?
C2 C3 F2' 64(2) 3_665 . ?
C2 C3 F2' 153(3) . . ?
C1 C3 F2' 108.6(19) 3_665 . ?
F2 C3 F2' 94(2) . . ?
F1 C3 F2' 34.2(18) . . ?
C1 C3 F3 136(3) . . ?
C2 C3 F3 112.0(15) 3_665 . ?
C2 C3 F3 78(3) . . ?
C1 C3 F3 56.5(17) 3_665 . ?
F2 C3 F3 25.3(18) . . ?
F1 C3 F3 85(3) . . ?
F2' C3 F3 119(2) . . ?
C1 C3 C3 45.4(6) . 3_665 ?
C2 C3 C3 44.9(6) 3_665 3_665 ?
C2 C3 C3 45.2(6) . 3_665 ?
C1 C3 C3 44.8(6) 3_665 3_665 ?
F2 C3 C3 112(3) . 3_665 ?
F1 C3 C3 123.0(19) . 3_665 ?
F2' C3 C3 108(2) . 3_665 ?
F3 C3 C3 97(2) . 3_665 ?
C1 C3 F1' 70(3) . . ?
C2 C3 F1' 56.4(16) 3_665 . ?
C2 C3 F1' 129(3) . . ?
C1 C3 F1' 114.7(15) 3_665 . ?
F2 C3 F1' 123(2) . . ?
F1 C3 F1' 63(2) . . ?
F2' C3 F1' 28.5(16) . . ?
F3 C3 F1' 146(2) . . ?
C3 C3 F1' 93(2) 3_665 . ?
C1 C3 F3' 108(3) . . ?
C2 C3 F3' 104(2) 3_665 . ?
C2 C3 F3' 49(3) . . ?
C1 C3 F3' 44.8(18) 3_665 . ?
F2 C3 F3' 53(2) . . ?
F1 C3 F3' 112(3) . . ?
F2' C3 F3' 142(3) . . ?
F3 C3 F3' 28.6(17) . . ?
C3 C3 F3' 73(3) 3_665 . ?
F1' C3 F3' 159(2) . . ?
C1 C3 I1 76.0(8) . . ?
C2 C3 I1 135.0(12) 3_665 . ?
C2 C3 I1 76.0(8) . . ?
C1 C3 I1 134.9(12) 3_665 . ?
F2 C3 I1 116.5(18) . . ?
F1 C3 I1 124.6(16) . . ?
F2' C3 I1 115.5(19) . . ?
F3 C3 I1 106.4(16) . . ?
C3 C3 I1 109.4(8) 3_665 . ?
F1' C3 I1 100.4(17) . . ?
F3' C3 I1 98.6(17) . . ?
F2' F1 F2 141(5) . . ?
F2' F1 C3 82(4) . . ?
F2 F1 C3 60(2) . . ?
F2' F1 F1' 12(3) . . ?
F2 F1 F1' 130(3) . . ?
C3 F1 F1' 70(2) . . ?
F2' F1 C2 60(3) . 3_665 ?
F2 F1 C2 86(2) . 3_665 ?
C3 F1 C2 45.7(13) . 3_665 ?
F1' F1 C2 52.5(19) . 3_665 ?
F2' F1 C1 98(3) . 3_665 ?
F2 F1 C1 47.8(16) . 3_665 ?
C3 F1 C1 38.8(13) . 3_665 ?
F1' F1 C1 88.7(19) . 3_665 ?
C2 F1 C1 38.4(8) 3_665 3_665 ?
F3 F2 F1 163(6) . . ?
F3 F2 C3 104(6) . . ?
F1 F2 C3 60(3) . . ?
F3 F2 C1 76(4) . 3_665 ?
F1 F2 C1 88(2) . 3_665 ?
C3 F2 C1 51.9(12) . 3_665 ?
F3 F2 F3' 25(4) . . ?
F1 F2 F3' 138(4) . . ?
C3 F2 F3' 82(3) . . ?
C1 F2 F3' 53(2) 3_665 . ?
F3 F2 C2 69(5) . . ?
F1 F2 C2 95(3) . . ?
C3 F2 C2 36.2(16) . . ?
C1 F2 C2 37.1(14) 3_665 . ?
F3' F2 C2 45(2) . . ?
F3 F2 C2 109(4) . 3_665 ?
F1 F2 C2 53.7(19) . 3_665 ?
C3 F2 C2 33.7(10) . 3_665 ?
C1 F2 C2 34.5(14) 3_665 3_665 ?
F3' F2 C2 85(3) . 3_665 ?
C2 F2 C2 49.7(8) . 3_665 ?
F2 F3 F3' 135(7) . . ?
F2 F3 C1 74(4) . 3_665 ?
F3' F3 C1 65(4) . 3_665 ?
F2 F3 C3 50(4) . . ?
F3' F3 C3 87(5) . . ?
C1 F3 C3 44.7(13) 3_665 . ?
F2 F3 C2 89(5) . . ?
F3' F3 C2 48(4) . . ?
C1 F3 C2 40.8(14) 3_665 . ?
C3 F3 C2 39.4(9) . . ?
F2' F1' F3' 133(6) . 3_665 ?
F2' F1' C2 73(5) . 3_665 ?
F3' F1' C2 61(3) 3_665 3_665 ?
F2' F1' F1 13(3) . . ?
F3' F1' F1 126(4) 3_665 . ?
C2 F1' F1 65(3) 3_665 . ?
F2' F1' C1 99(5) . . ?
F3' F1' C1 49(3) 3_665 . ?
C2 F1' C1 43.6(14) 3_665 . ?
F1 F1' C1 87(2) . . ?
F2' F1' C3 60(4) . . ?
F3' F1' C3 87(3) 3_665 . ?
C2 F1' C3 43.6(15) 3_665 . ?
F1 F1' C3 47.0(16) . . ?
C1 F1' C3 40.6(9) . . ?
F1' F2' F1 155(6) . . ?
F1' F2' C2 74(4) . 3_665 ?
F1 F2' C2 90(4) . 3_665 ?
F1' F2' C3 92(4) . . ?
F1 F2' C3 63(3) . . ?
C2 F2' C3 48.6(10) 3_665 . ?
F1' F2' C1 57(4) . . ?
F1 F2' C1 99(3) . . ?
C2 F2' C1 36.1(12) 3_665 . ?
C3 F2' C1 35.9(13) . . ?
F3 F3' C1 78(5) . 3_665 ?
F3 F3' F1' 158(7) . 3_665 ?
C1 F3' F1' 81(4) 3_665 3_665 ?
F3 F3' C2 104(6) . . ?
C1 F3' C2 52(2) 3_665 . ?
F1' F3' C2 64(4) 3_665 . ?
F3 F3' F2 20(3) . . ?
C1 F3' F2 59(3) 3_665 . ?
F1' F3' F2 140(5) 3_665 . ?
C2 F3' F2 85(3) . . ?
F3 F3' C3 64(4) . . ?
C1 F3' C3 40.0(19) 3_665 . ?
F1' F3' C3 100(4) 3_665 . ?
C2 F3' C3 39.9(17) . . ?
F2 F3' C3 45(2) . . ?

#AND

data_ICF2CF2I_086GPa
_database_code_depnum_ccdc_archive 'CCDC 655832'

_chemical_name_systematic        
;
1,2-diiodo-1,1,2,2-tetrafluoroethane
;
_chemical_name_common            1,2-diiodo-1,1,2,2-tetrafluoroethane
_chemical_formula_moiety         'C2 F4 I2'
_chemical_formula_sum            'C2 F4 I2'
_chemical_formula_weight         353.82
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   6.4133(13)
_cell_length_b                   5.9350(12)
_cell_length_c                   8.4792(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.68(3)
_cell_angle_gamma                90.00
_cell_volume                     313.58(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    197
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      28.63
_cell_measurement_temperature    296(2)
_cell_measurement_pressure       0.86(5)E6

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    3.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308
_exptl_absorpt_coefficient_mu    10.006
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.22
_exptl_special_details           
;
high-pressure measurement of 1,2-diiodotetrafluoroethane at 0.16(5) GPa
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_detector_area_resol_mean 16.4
_diffrn_reflns_number            1107
_diffrn_reflns_av_R_equivalents  0.1967
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_full        28.63
_diffrn_measured_fraction_theta_max 0.245
_diffrn_measured_fraction_theta_full 0.245
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_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.
;
_reflns_number_total             197
_reflns_number_gt                181
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.3107
_refine_ls_wR_factor_gt          0.3029
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.429
_refine_ls_number_reflns         197
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
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'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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
I1A I 0.6997(3) 0.8003(16) -0.11541(18) 0.057(18) Uani 1 1 d . . .
C1A C 0.617(3) 0.55(2) 0.0337(15) 0.11(6) Uani 1 1 d . . .
F3A F 0.753(3) 0.368(14) 0.036(2) 0.08(7) Uani 1 1 d . . .
F2A F 0.628(2) 0.641(10) 0.1858(18) 0.064(4) Uiso 1 1 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
I1A 0.0663(18) 0.05(5) 0.0664(18) 0.0071(12) 0.0364(11) -0.0016(12)
C1A 0.046(10) 0.3(2) 0.031(7) -0.03(3) 0.019(5) 0.05(4)
F3A 0.062(9) 0.1(2) 0.091(11) 0.08(3) 0.022(7) -0.01(2)

_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
I1A C1A 2.10(9) . ?
C1A F3A 1.39(10) . ?
C1A F2A 1.39(5) . ?
C1A C1A 1.59(11) 3_665 ?

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
F3A C1A F2A 113(3) . . ?
F3A C1A C1A 105(10) . 3_665 ?
F2A C1A C1A 108.4(14) . 3_665 ?
F3A C1A I1A 108.3(18) . . ?
F2A C1A I1A 109(7) . . ?
C1A C1A I1A 113(5) 3_665 . ?

#END


