#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/82/1518284.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_1518284
loop_
_publ_author_name
'Seo, Daniel M.'
'Boyle, Paul D.'
'Sommer, Roger D.'
'Daubert, James S.'
'Borodin, Oleg'
'Henderson, Wesley A.'
_publ_section_title
;
 Solvate structures and spectroscopic characterization of LiTFSI
 electrolytes.
;
_journal_issue                   47
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13601
_journal_page_last               13608
_journal_paper_doi               10.1021/jp505006x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C10 H18 F6 Li N O8 S2'
_chemical_formula_weight         465.31
_chemical_name_common            DS938
_chemical_name_systematic        (G3)-LiTFSI
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.895(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.7748(18)
_cell_length_b                   8.5669(5)
_cell_length_c                   17.3887(11)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    223.(2)
_cell_measurement_theta_max      26.4890
_cell_measurement_theta_min      2.4999
_cell_volume                     3919.1(4)
_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      223.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5126
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.50
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (2012/1Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0762
_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)+(0.0858P)²+22.1275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                4328
_reflns_number_total             7238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp505006x_si_003.cif
_cod_data_source_block           (G3)-LiTFSI
_cod_depositor_comments
'Adding full bibliography for 1518282--1518285.cif.'
_cod_database_code               1518284
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
S S1 0.13702(4) 0.27325(13) 0.27949(7) 0.0359(3) Uani d . 1
S S2 0.09957(5) 0.02624(14) 0.16632(7) 0.0400(3) Uani d . 1
F F1 0.0993(2) 0.5343(5) 0.2976(3) 0.1294(19) Uani d . 1
F F2 0.06041(15) 0.3385(6) 0.3164(3) 0.1126(16) Uani d . 1
F F3 0.04938(15) 0.4021(5) 0.1917(2) 0.0941(13) Uani d . 1
F F4 0.00501(14) 0.1009(6) 0.1279(3) 0.1109(16) Uani d . 1
F F5 0.03109(16) -0.1154(5) 0.2012(3) 0.1059(15) Uani d . 1
F F6 0.01678(14) -0.1130(4) 0.0716(2) 0.0854(11) Uani d . 1
O O1 0.11499(12) 0.4622(3) 0.02740(19) 0.0395(8) Uani d . 1
O O2 0.21264(11) 0.4487(3) 0.12738(18) 0.0380(8) Uani d . 1
O O3 0.22461(12) 0.1406(4) 0.16246(19) 0.0414(8) Uani d . 1
O O4 0.16137(12) 0.1565(3) -0.00163(19) 0.0412(8) Uani d . 1
O O5 0.15589(14) 0.3419(4) 0.2235(2) 0.0487(9) Uani d . 1
O O6 0.16882(13) 0.2747(4) 0.3670(2) 0.0534(9) Uani d . 1
O O7 0.09742(12) 0.1293(4) 0.09957(18) 0.0420(8) Uani d . 1
O O8 0.12365(16) -0.1210(4) 0.1741(2) 0.0658(11) Uani d . 1
N N1 0.11495(16) 0.1062(5) 0.2545(2) 0.0448(10) Uani d . 1
C C1 0.0631(2) 0.4906(7) 0.0095(4) 0.0649(16) Uani d . 1
H H1A 0.0515 0.5807 -0.0271 0.097 Uiso calc R 1
H H1B 0.0593 0.5106 0.0616 0.097 Uiso calc R 1
H H1C 0.043 0.4001 -0.0181 0.097 Uiso calc R 1
C C2 0.1441(2) 0.5998(5) 0.0411(3) 0.0443(12) Uani d . 1
H H2A 0.1432 0.6574 0.0892 0.053 Uiso calc R 1
H H2B 0.1305 0.6672 -0.0086 0.053 Uiso calc R 1
C C3 0.1973(2) 0.5536(6) 0.0583(3) 0.0470(13) Uani d . 1
H H3A 0.1988 0.5025 0.0089 0.056 Uiso calc R 1
H H3B 0.2195 0.6454 0.0723 0.056 Uiso calc R 1
C C4 0.26277(19) 0.3863(6) 0.1534(3) 0.0523(14) Uani d . 1
H H4A 0.2881 0.4639 0.186 0.063 Uiso calc R 1
H H4B 0.2694 0.3563 0.1044 0.063 Uiso calc R 1
C C5 0.26512(18) 0.2466(6) 0.2064(3) 0.0504(13) Uani d . 1
H H5A 0.2978 0.1935 0.2213 0.06 Uiso calc R 1
H H5B 0.2628 0.28 0.2586 0.06 Uiso calc R 1
C C6 0.2345(2) 0.0476(6) 0.1025(3) 0.0544(14) Uani d . 1
H H6A 0.2517 -0.0494 0.1288 0.065 Uiso calc R 1
H H6B 0.2566 0.1045 0.0816 0.065 Uiso calc R 1
C C7 0.1851(2) 0.0118(5) 0.0319(3) 0.0478(13) Uani d . 1
H H7A 0.1906 -0.0487 -0.0115 0.057 Uiso calc R 1
H H7B 0.1636 -0.0495 0.0522 0.057 Uiso calc R 1
C C8 0.1161(2) 0.1375(7) -0.0746(3) 0.0678(17) Uani d . 1
H H8A 0.1233 0.0793 -0.1164 0.102 Uiso calc R 1
H H8B 0.1025 0.2392 -0.097 0.102 Uiso calc R 1
H H8C 0.0915 0.0809 -0.0604 0.102 Uiso calc R 1
C C9 0.0833(3) 0.3935(8) 0.2714(4) 0.0676(17) Uani d . 1
C C10 0.0338(2) -0.0282(8) 0.1414(4) 0.0676(18) Uani d . 1
Li Li1 0.1570(3) 0.2827(8) 0.1030(4) 0.0330(16) 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O5 S1 O6 118.1(2)
O5 S1 N1 114.6(2)
O6 S1 N1 108.6(2)
O5 S1 C9 105.2(3)
O6 S1 C9 103.7(3)
N1 S1 C9 105.2(3)
O8 S2 O7 118.8(2)
O8 S2 N1 111.2(2)
O7 S2 N1 115.00(19)
O8 S2 C10 102.4(3)
O7 S2 C10 105.3(3)
N1 S2 C10 101.4(2)
C2 O1 C1 113.2(4)
C2 O1 Li1 111.1(3)
C1 O1 Li1 124.1(4)
C3 O2 C4 115.6(4)
C3 O2 Li1 108.3(3)
C4 O2 Li1 114.1(3)
C5 O3 C6 112.5(4)
C5 O3 Li1 106.1(3)
C6 O3 Li1 111.8(3)
C8 O4 C7 112.5(4)
C8 O4 Li1 117.8(4)
C7 O4 Li1 105.8(3)
S1 O5 Li1 136.4(3)
S2 O7 Li1 125.5(3)
S1 N1 S2 126.6(2)
O1 C2 C3 107.7(4)
O2 C3 C2 106.3(4)
O2 C4 C5 106.4(4)
O3 C5 C4 110.8(4)
O3 C6 C7 108.1(4)
O4 C7 C6 107.4(4)
F2 C9 F1 108.6(5)
F2 C9 F3 108.0(6)
F1 C9 F3 108.5(6)
F2 C9 S1 111.8(5)
F1 C9 S1 109.1(5)
F3 C9 S1 110.8(4)
F5 C10 F6 107.2(5)
F5 C10 F4 112.2(6)
F6 C10 F4 108.5(5)
F5 C10 S2 110.3(5)
F6 C10 S2 108.7(4)
F4 C10 S2 109.8(4)
O2 Li1 O1 79.8(3)
O2 Li1 O7 168.3(4)
O1 Li1 O7 100.5(3)
O2 Li1 O4 102.4(3)
O1 Li1 O4 93.2(3)
O7 Li1 O4 89.3(3)
O2 Li1 O3 79.4(3)
O1 Li1 O3 154.4(4)
O7 Li1 O3 102.8(3)
O4 Li1 O3 76.9(3)
O2 Li1 O5 87.4(3)
O1 Li1 O5 102.0(3)
O7 Li1 O5 81.1(3)
O4 Li1 O5 163.3(4)
O3 Li1 O5 91.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O5 1.419(3)
S1 O6 1.424(3)
S1 N1 1.554(4)
S1 C9 1.814(6)
S2 O8 1.419(4)
S2 O7 1.440(3)
S2 N1 1.571(4)
S2 C10 1.823(6)
F1 C9 1.306(7)
F2 C9 1.298(7)
F3 C9 1.335(7)
F4 C10 1.344(8)
F5 C10 1.308(7)
F6 C10 1.327(6)
O1 C2 1.410(5)
O1 C1 1.418(6)
O1 Li1 2.065(8)
O2 C3 1.420(5)
O2 C4 1.429(6)
O2 Li1 2.053(8)
O3 C5 1.430(6)
O3 C6 1.430(6)
O3 Li1 2.169(8)
O4 C8 1.411(6)
O4 C7 1.421(6)
O4 Li1 2.164(8)
O5 Li1 2.169(8)
O7 Li1 2.142(8)
C2 C3 1.488(7)
C4 C5 1.495(7)
C6 C7 1.486(7)
