# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PF6_0m
_database_code_depnum_ccdc_archive 'CCDC 1452270'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H9 F3 Li O9, F6 P'
_chemical_formula_sum            'C9 H9 F9 Li O9 P'
_chemical_formula_weight         470.07

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'
H H 0.0000 0.0000 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.0094(6)
_cell_length_b                   13.0094(6)
_cell_length_c                   5.5129(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     808.03(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      6.262
_cell_measurement_theta_max      82.125

_exptl_crystal_description       'Colorless needle, extremely hygroscopic'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            106444
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         45.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4527
_reflns_number_gt                3607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.1886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.39618(4) 0.38589(4) 0.59974(9) 0.02658(10) Uani 1 1 d . . . . .
O1 O 0.10135(4) 0.13194(4) 0.25245(8) 0.01648(7) Uani 1 1 d . . . . .
O2 O 0.21388(4) 0.30618(4) 0.43729(8) 0.01717(8) Uani 1 1 d . . . . .
O3 O 0.28147(4) 0.26079(4) 0.11033(9) 0.01915(8) Uani 1 1 d . . . . .
C1 C 0.19267(5) 0.22556(4) 0.26435(9) 0.01310(7) Uani 1 1 d . . . . .
C2 C 0.33283(5) 0.40030(5) 0.41734(11) 0.01715(9) Uani 1 1 d . . . . .
H2 H 0.3309(11) 0.4698(12) 0.449(2) 0.026(3) Uiso 1 1 d . . . . .
C3 C 0.37225(6) 0.38044(6) 0.17215(12) 0.02153(11) Uani 1 1 d . . . . .
H3A H 0.3723(12) 0.4292(12) 0.045(2) 0.030(3) Uiso 1 1 d . . . . .
H3B H 0.4444(11) 0.3771(11) 0.184(2) 0.023(3) Uiso 1 1 d . . . . .
Li1 Li 0.0000 0.0000 0.0000 0.0161(4) Uani 1 6 d S T P . .
Li2 Li 0.0000 0.0000 0.5000 0.0146(4) Uani 1 6 d S T P . .
P1 P 0.6667 0.3333 0.01468(5) 0.01624(5) Uani 1 3 d S T P . .
F1 F 0.56726(5) 0.33539(5) -0.15234(10) 0.02860(10) Uani 1 1 d . . . . .
F2 F 0.66783(6) 0.43399(6) 0.18303(11) 0.03744(14) Uani 1 1 d . . . . .


_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
F3 C2 1.3710(8) . ?
O1 C1 1.2050(7) . ?
O1 Li2 2.0698(4) . ?
O1 Li1 2.0877(4) . ?
O2 C1 1.3400(7) . ?
O2 C2 1.4183(7) . ?
O3 C1 1.3177(7) . ?
O3 C3 1.4476(8) . ?
C2 C3 1.5130(9) . ?
Li1 O1 2.0877(4) 4 ?
Li1 O1 2.0877(4) 6 ?
Li1 O1 2.0877(4) 3 ?
Li1 O1 2.0877(4) 2 ?
Li1 O1 2.0877(4) 5 ?
Li1 Li2 2.75645(15) 1_554 ?
Li1 Li2 2.75645(15) . ?
Li2 O1 2.0698(4) 5_556 ?
Li2 O1 2.0698(4) 2 ?
Li2 O1 2.0698(4) 6_556 ?
Li2 O1 2.0698(4) 3 ?
Li2 O1 2.0698(4) 4_556 ?
Li2 Li1 2.75645(15) 1_556 ?
P1 F1 1.5986(5) 3_665 ?
P1 F1 1.5986(5) . ?
P1 F1 1.5987(5) 2_655 ?
P1 F2 1.5990(5) 2_655 ?
P1 F2 1.5990(5) . ?
P1 F2 1.5990(5) 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
C1 O1 Li2 134.39(4) . . ?
C1 O1 Li1 139.95(4) . . ?
Li2 O1 Li1 83.059(16) . . ?
C1 O2 C2 109.23(4) . . ?
C1 O3 C3 108.93(5) . . ?
O1 C1 O3 124.49(5) . . ?
O1 C1 O2 122.88(5) . . ?
O3 C1 O2 112.62(5) . . ?
F3 C2 O2 107.22(5) . . ?
F3 C2 C3 110.72(6) . . ?
O2 C2 C3 103.80(5) . . ?
O3 C3 C2 103.30(5) . . ?
O1 Li1 O1 180.0 . 4 ?
O1 Li1 O1 99.590(18) . 6 ?
O1 Li1 O1 80.410(18) 4 6 ?
O1 Li1 O1 80.410(18) . 3 ?
O1 Li1 O1 99.590(18) 4 3 ?
O1 Li1 O1 180.00(2) 6 3 ?
O1 Li1 O1 80.410(18) . 2 ?
O1 Li1 O1 99.590(18) 4 2 ?
O1 Li1 O1 99.590(18) 6 2 ?
O1 Li1 O1 80.410(18) 3 2 ?
O1 Li1 O1 99.590(18) . 5 ?
O1 Li1 O1 80.410(18) 4 5 ?
O1 Li1 O1 80.410(18) 6 5 ?
O1 Li1 O1 99.590(18) 3 5 ?
O1 Li1 O1 180.000(19) 2 5 ?
O1 Li1 Li2 131.808(12) . 1_554 ?
O1 Li1 Li2 48.192(12) 4 1_554 ?
O1 Li1 Li2 48.193(12) 6 1_554 ?
O1 Li1 Li2 131.807(12) 3 1_554 ?
O1 Li1 Li2 131.807(12) 2 1_554 ?
O1 Li1 Li2 48.193(12) 5 1_554 ?
O1 Li1 Li2 48.192(12) . . ?
O1 Li1 Li2 131.807(12) 4 . ?
O1 Li1 Li2 131.807(12) 6 . ?
O1 Li1 Li2 48.193(12) 3 . ?
O1 Li1 Li2 48.193(12) 2 . ?
O1 Li1 Li2 131.807(12) 5 . ?
Li2 Li1 Li2 180.0 1_554 . ?
O1 Li2 O1 98.750(18) . 5_556 ?
O1 Li2 O1 81.250(18) . 2 ?
O1 Li2 O1 180.000(19) 5_556 2 ?
O1 Li2 O1 98.750(18) . 6_556 ?
O1 Li2 O1 81.250(18) 5_556 6_556 ?
O1 Li2 O1 98.750(18) 2 6_556 ?
O1 Li2 O1 81.250(18) . 3 ?
O1 Li2 O1 98.750(18) 5_556 3 ?
O1 Li2 O1 81.250(18) 2 3 ?
O1 Li2 O1 180.0 6_556 3 ?
O1 Li2 O1 180.0 . 4_556 ?
O1 Li2 O1 81.250(18) 5_556 4_556 ?
O1 Li2 O1 98.750(18) 2 4_556 ?
O1 Li2 O1 81.250(18) 6_556 4_556 ?
O1 Li2 O1 98.750(18) 3 4_556 ?
O1 Li2 Li1 131.251(12) . 1_556 ?
O1 Li2 Li1 48.750(12) 5_556 1_556 ?
O1 Li2 Li1 131.250(12) 2 1_556 ?
O1 Li2 Li1 48.750(12) 6_556 1_556 ?
O1 Li2 Li1 131.250(12) 3 1_556 ?
O1 Li2 Li1 48.750(12) 4_556 1_556 ?
O1 Li2 Li1 48.749(12) . . ?
O1 Li2 Li1 131.250(12) 5_556 . ?
O1 Li2 Li1 48.750(12) 2 . ?
O1 Li2 Li1 131.250(12) 6_556 . ?
O1 Li2 Li1 48.750(12) 3 . ?
O1 Li2 Li1 131.250(12) 4_556 . ?
Li1 Li2 Li1 180.0 1_556 . ?
F1 P1 F1 90.14(3) 3_665 . ?
F1 P1 F1 90.14(3) 3_665 2_655 ?
F1 P1 F1 90.14(3) . 2_655 ?
F1 P1 F2 179.52(3) 3_665 2_655 ?
F1 P1 F2 90.34(3) . 2_655 ?
F1 P1 F2 89.83(3) 2_655 2_655 ?
F1 P1 F2 90.34(3) 3_665 . ?
F1 P1 F2 89.83(3) . . ?
F1 P1 F2 179.52(4) 2_655 . ?
F2 P1 F2 89.69(4) 2_655 . ?
F1 P1 F2 89.83(3) 3_665 3_665 ?
F1 P1 F2 179.52(3) . 3_665 ?
F1 P1 F2 90.34(3) 2_655 3_665 ?
F2 P1 F2 89.69(4) 2_655 3_665 ?
F2 P1 F2 89.69(4) . 3_665 ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4


_chemical_properties_physical    Hygroscopic
