Probing steric influences on electrophilic phosphonium cations: a comparison of [(3,5-(CF<sub>3</sub>)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>)<sub>3</sub>PF]<sup>+</sup> and [(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>PF]<sup/>.
LaFortune, James H. W.; Szkop, Kevin M.; Farinha, Farah E.; Johnstone, Timothy C.; Postle, Shawn; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11411–11419; doi:10.1039/c8dt02594k

data_7047086
_publ_section_title
;
 Probing steric influences on electrophilic phosphonium cations: a
 comparison of
 [(3,5-(CF<sub>3</sub>)<sub>2</sub>C<sub>6</sub>H<sub>3</sub>)<sub>3</sub>PF]<sup>+</sup>
 and [(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>PF]<sup/>.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11411
_journal_page_last               11419
_journal_paper_doi               10.1039/c8dt02594k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C52.67 H14.33 B Cl1.33 F39 P'
_chemical_formula_weight         1477.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.574(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
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_cell_length_b                   17.754(3)
_cell_length_c                   24.228(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.56
_cell_volume                     16725(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87819
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.910
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_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.261
_exptl_absorpt_coefficient_mu    0.283
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_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       shard
_exptl_crystal_F_000             8688
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_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -0.704
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_refine_ls_abs_structure_details
;
 Flack x determined using 4953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1555
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2329
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                15606
_reflns_number_total             27884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02594k2.cif
_cod_data_source_block           MONO_HEX_SQ
_cod_depositor_comments
'Adding full bibliography for 7047085--7047086.cif.'
_cod_original_cell_volume        16725(4)
_cod_database_code               7047086
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              1285
_shelx_fab_checksum              61830