A rationally designed perfluorinated host for the extraction of PFOA from water utilising non-covalent interactions
Omorodion, Harrison; Palenzuela, Miguel; Ruether, Manuel; Twamley, Brendan; Platts, James A.; Baker, Robert J.; New Journal of Chemistry 42 (2018) 7956–; doi:10.1039/C7NJ03026F

data_1548057
_publ_section_title
;
 A rationally designed perfluorinated host for the extraction of PFOA from
 water utilising non-covalent interactions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7956
_journal_paper_doi               10.1039/C7NJ03026F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C8 H F15 O2'
_chemical_formula_sum            'C8 H F15 O2'
_chemical_formula_weight         414.09
_chemical_melting_point          331.5
_chemical_name_common            'Perfluorooctanoic acid'
_chemical_name_systematic        'pentadecafluorooctanoic acid'
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.641(4)
_cell_angle_beta                 90.839(4)
_cell_angle_gamma                90.018(4)
_cell_formula_units_Z            8
_cell_length_a                   9.9639(17)
_cell_length_b                   10.7932(18)
_cell_length_c                   23.575(4)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      3.40
_cell_volume                     2518.0(7)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         0.870
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.842.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       flat
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+19.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5388
_reflns_number_total             9338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03026f2.cif
_cod_data_source_block           tcd274
_cod_depositor_comments          'Adding full bibliography for 1548057.cif.'
_cod_database_code               1548057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              36428