Further Evidence on the Importance of Fluorous–Fluorous Interactions in Supramolecular Chemistry: A Combined Structural and Computational Study
Omorodion, Harrison; Twamley, Brendan; Platts, James A.; Baker, Robert J.; Crystal Growth & Design 15 (2015) 2835–; doi:10.1021/acs.cgd.5b00254

data_4513009
_publ_section_title
;
 Further Evidence on the Importance of Fluorous--Fluorous Interactions in
 Supramolecular Chemistry: A Combined Structural and Computational Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2835
_journal_paper_doi               10.1021/acs.cgd.5b00254
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C8 H3 F13 O2'
_chemical_formula_sum            'C8 H3 F13 O2'
_chemical_formula_weight         378.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.91(3)
_cell_angle_beta                 87.15(3)
_cell_angle_gamma                80.56(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1220(10)
_cell_length_b                   6.1827(12)
_cell_length_c                   18.005(4)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.7452
_cell_measurement_theta_min      2.2651
_cell_volume                     561.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker 2008)'
_computing_publication_material  'Bruker SHELXTL (Bruker 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 90.0000
                 XTD: 40.8952
              2theta: -15.1047
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 40.8952
              2theta: -15.1047
scan:
    Number of images: 244
               Slice: -47.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 90.0000
                 XTD: 40.8952
              2theta: -15.1047
scan:
    Number of images: 244
               Slice: -47.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 0.0000
                 XTD: 40.8952
              2theta: -15.1047

;
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
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_diffrn_orient_matrix_UB_12      -0.0614
_diffrn_orient_matrix_UB_13      0.1870
_diffrn_orient_matrix_UB_21      -0.1556
_diffrn_orient_matrix_UB_22      -0.0103
_diffrn_orient_matrix_UB_23      -0.0506
_diffrn_orient_matrix_UB_31      0.0101
_diffrn_orient_matrix_UB_32      -0.0515
_diffrn_orient_matrix_UB_33      -0.0185
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8368
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             2412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00254_si_002.cif
_cod_data_source_block           tcd72_1
_cod_depositor_comments
'Adding full bibliography for 4513009--4513010.cif.'
_cod_database_code               4513009
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
_shelx_res_checksum              12647
_shelx_hkl_checksum              22765