# 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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.0739P)^2^+0.2384P] where P=(Fo^2^+2Fc^2^)/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+0.001xFc^2^\l^3^/sin(2\q)]^-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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.1087P)^2^+11.9985P] where P=(Fo^2^+2Fc^2^)/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+0.001xFc^2^\l^3^/sin(2\q)]^-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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.0455P)^2^+2.4834P] where P=(Fo^2^+2Fc^2^)/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+0.001xFc^2^\l^3^/sin(2\q)]^-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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.1199P)^2^+2.3034P] where P=(Fo^2^+2Fc^2^)/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+0.001xFc^2^\l^3^/sin(2\q)]^-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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.0486P)^2^+1.1136P] where P=(Fo^2^+2Fc^2^)/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+0.001xFc^2^\l^3^/sin(2\q)]^-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, Pozna\'n. 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 \k 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 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. ; _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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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