#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:31:24 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554055
loop_
_publ_author_name
'Han, Sang-Don'
'Yun, Sung-Hyun'
'Borodin, Oleg'
'Seo, Daniel M.'
'Sommer, Roger D.'
'Young, Victor G.'
'Henderson, Wesley A.'
_publ_section_title
;
 Solvate Structures and Computational/Spectroscopic Characterization of
 LiPF6 Electrolytes
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              8492
_journal_paper_doi               10.1021/acs.jpcc.5b00826
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C5 H10 F3 Li0.5 O3 P0.5'
_chemical_formula_weight         194.09
_chemical_name_common            (DEC)2:LiPF6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2013.2-0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5125(6)
_cell_length_b                   21.8997(13)
_cell_length_c                   8.5903(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      24.9167
_cell_measurement_theta_min      2.5456
_cell_volume                     1789.5(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23513
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.774
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+14.7561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                1231
_reflns_number_total             1576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b00826_si_002.cif
_cod_data_source_block           (DEC)2:LiPF6
_cod_original_formula_sum        'C5 H10 F3 Li0.50 O3 P0.50'
_cod_database_code               1554055
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Li Li1 0.5425(16) 0.75 0.6349(18) 0.028(3) Uani d S 1
O O1 0.4623(5) 0.67546(19) 0.5707(5) 0.0319(11) Uani d . 1
O O2 0.4605(5) 0.57490(19) 0.6237(5) 0.0344(12) Uani d . 1
O O3 0.3029(4) 0.61072(19) 0.4706(5) 0.0305(11) Uani d . 1
C C1 0.4135(6) 0.6252(3) 0.5570(7) 0.0259(14) Uani d . 1
C C2 0.5826(7) 0.5810(3) 0.7262(9) 0.0364(17) Uani d . 1
H H2A 0.5606 0.6083 0.8147 0.044 Uiso calc R 1
H H2B 0.6634 0.5982 0.6683 0.044 Uiso calc R 1
C C3 0.6159(9) 0.5187(3) 0.7830(10) 0.054(2) Uani d . 1
H H3A 0.7052 0.5194 0.8397 0.081 Uiso calc R 1
H H3B 0.6235 0.4908 0.6942 0.081 Uiso calc R 1
H H3C 0.5409 0.5047 0.8525 0.081 Uiso calc R 1
C C4 0.2374(7) 0.6607(3) 0.3861(7) 0.0309(15) Uani d . 1
H H4A 0.3076 0.682 0.3206 0.037 Uiso calc R 1
H H4B 0.1961 0.6905 0.4595 0.037 Uiso calc R 1
C C5 0.1244(7) 0.6327(3) 0.2861(8) 0.0382(17) Uani d . 1
H H5A 0.0754 0.6649 0.2285 0.057 Uiso calc R 1
H H5B 0.0572 0.6108 0.3523 0.057 Uiso calc R 1
H H5C 0.1672 0.604 0.2124 0.057 Uiso calc R 1
P P1 0.8462(2) 0.75 0.5448(3) 0.0242(7) Uani d S 1
F F1 0.7532(5) 0.75 0.7038(6) 0.0350(13) Uani d S 1
F F2 0.6999(5) 0.75 0.4485(6) 0.0300(13) Uani d S 1
F F3 0.9346(5) 0.75 0.3891(6) 0.0310(13) Uani d S 1
F F4 0.9894(5) 0.75 0.6459(6) 0.0318(13) Uani d S 1
F F5 0.8455(4) 0.82245(16) 0.5471(4) 0.0367(10) Uani d . 1
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Li1 O1 . 7_575 120.0(8)
O1 Li1 F4 . 2_466 100.2(6)
O1 Li1 F4 7_575 2_466 100.2(6)
O1 Li1 F1 . . 118.1(4)
O1 Li1 F1 7_575 . 118.1(4)
F4 Li1 F1 2_466 . 88.6(6)
O1 Li1 F2 . . 93.6(5)
O1 Li1 F2 7_575 . 93.6(5)
F4 Li1 F2 2_466 . 151.9(8)
F1 Li1 F2 . . 63.4(5)
C1 O1 Li1 . . 168.4(6)
C1 O2 C2 . . 117.0(5)
C1 O3 C4 . . 116.1(5)
O1 C1 O2 . . 126.3(6)
O1 C1 O3 . . 125.5(6)
O2 C1 O3 . . 108.2(5)
O2 C2 C3 . . 106.5(5)
O2 C2 H2A . . 110.4
C3 C2 H2A . . 110.4
O2 C2 H2B . . 110.4
C3 C2 H2B . . 110.4
H2A C2 H2B . . 108.6
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O3 C4 C5 . . 106.5(5)
O3 C4 H4A . . 110.4
C5 C4 H4A . . 110.4
O3 C4 H4B . . 110.4
C5 C4 H4B . . 110.4
H4A C4 H4B . . 108.6
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
F3 P1 F5 . 7_575 90.74(17)
F3 P1 F5 . . 90.74(17)
F5 P1 F5 7_575 . 178.5(3)
F3 P1 F4 . . 90.4(3)
F5 P1 F4 7_575 . 89.83(16)
F5 P1 F4 . . 89.83(16)
F3 P1 F2 . . 91.4(3)
F5 P1 F2 7_575 . 90.15(16)
F5 P1 F2 . . 90.15(16)
F4 P1 F2 . . 178.2(3)
F3 P1 F1 . . 179.2(3)
F5 P1 F1 7_575 . 89.27(17)
F5 P1 F1 . . 89.27(17)
F4 P1 F1 . . 90.4(3)
F2 P1 F1 . . 87.8(3)
P1 F1 Li1 . . 106.5(5)
P1 F2 Li1 . . 102.4(4)
P1 F4 Li1 . 2_566 137.6(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Li1 O1 . 1.885(8)
Li1 O1 7_575 1.885(8)
Li1 F4 2_466 1.949(16)
Li1 F1 . 2.090(15)
Li1 F2 . 2.192(16)
O1 C1 . 1.201(7)
O2 C1 . 1.319(7)
O2 C2 . 1.463(8)
O3 C1 . 1.326(7)
O3 C4 . 1.453(7)
C2 C3 . 1.483(9)
C2 H2A . 0.99
C2 H2B . 0.99
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 C5 . 1.507(9)
C4 H4A . 0.99
C4 H4B . 0.99
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
P1 F3 . 1.580(5)
P1 F5 7_575 1.587(3)
P1 F5 . 1.587(3)
P1 F4 . 1.616(5)
P1 F2 . 1.619(5)
P1 F1 . 1.627(5)
F4 Li1 2_566 1.949(16)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Li1 O1 C1 7_575 . -133.(3)
F4 Li1 O1 C1 2_466 . -25.(3)
F1 Li1 O1 C1 . . 69.(3)
F2 Li1 O1 C1 . . 131.(3)
Li1 O1 C1 O2 . . -42.(3)
Li1 O1 C1 O3 . . 139.(3)
C2 O2 C1 O1 . . 1.1(9)
C2 O2 C1 O3 . . -179.5(5)
C4 O3 C1 O1 . . 0.2(9)
C4 O3 C1 O2 . . -179.3(5)
C1 O2 C2 C3 . . -178.9(6)
C1 O3 C4 C5 . . 174.9(5)
F3 P1 F1 Li1 . . 0.00(5)
F5 P1 F1 Li1 7_575 . -90.18(16)
F5 P1 F1 Li1 . . 90.18(16)
F4 P1 F1 Li1 . . 180.0000(10)
F2 P1 F1 Li1 . . 0.0000(10)
O1 Li1 F1 P1 . . 79.1(8)
O1 Li1 F1 P1 7_575 . -79.1(8)
F4 Li1 F1 P1 2_466 . 180.000(2)
F2 Li1 F1 P1 . . 0
F3 P1 F2 Li1 . . 180.0
F5 P1 F2 Li1 7_575 . 89.26(17)
F5 P1 F2 Li1 . . -89.26(17)
F4 P1 F2 Li1 . . -0.002(12)
F1 P1 F2 Li1 . . 0.0000(10)
O1 Li1 F2 P1 . . -119.8(4)
O1 Li1 F2 P1 7_575 . 119.8(4)
F4 Li1 F2 P1 2_466 . 0.000(3)
F1 Li1 F2 P1 . . 0.000(2)
F3 P1 F4 Li1 . 2_566 180.000(4)
F5 P1 F4 Li1 7_575 2_566 -89.26(17)
F5 P1 F4 Li1 . 2_566 89.26(17)
F2 P1 F4 Li1 . 2_566 0.00(2)
F1 P1 F4 Li1 . 2_566 0.000(4)
