#------------------------------------------------------------------------------
#$Date: 2019-11-07 05:54:09 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234975.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_7234975
loop_
_publ_author_name
'Kondou, Shinji'
'Thomas, Morgan L.'
'Mandai, Toshihiko'
'Ueno, Kazuhide'
'Dokko, Kaoru'
'Watanabe, Masayoshi'
_publ_section_title
;
 Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide
 electrolytes with keto ester solvents: structural implications for ion
 hopping conduction in liquid electrolytes.
;
_journal_issue                   9
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5097
_journal_page_last               5105
_journal_paper_doi               10.1039/c9cp00425d
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C4 H6 F4 Li2 N2 O11 S4'
_chemical_formula_sum            'C4 H6 F4 Li2 N2 O11 S4'
_chemical_formula_weight         476.23
_chemical_name_systematic        Li[FSA]:MP=1:0.5
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2018-12-21 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.512(7)
_cell_angle_beta                 76.556(7)
_cell_angle_gamma                71.936(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3617(6)
_cell_length_b                   9.6029(8)
_cell_length_c                   13.0788(10)
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.4840
_cell_measurement_theta_min      3.0000
_cell_volume                     841.85(12)
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8768
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        28.2543
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.662
_exptl_crystal_density_diffrn    1.8786
_exptl_crystal_description       needle
_exptl_crystal_F_000             477.3965
_refine_diff_density_max         0.9155
_refine_diff_density_min         -0.4531
_refine_diff_density_rms         0.1219
_refine_ls_d_res_high            0.7507
_refine_ls_d_res_low             6.8930
_refine_ls_goodness_of_fit_ref   1.1084
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1084
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+1.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2657
_reflns_number_total             3657
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cp00425d2.cif
_cod_data_source_block           exp_291
_cod_database_code               7234975
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
S001 S 0.78523(13) 0.30305(11) 0.49996(7) 0.0308(2) Uani 1.000000
S002 S 1.10542(14) 0.27962(13) 0.58290(8) 0.0393(3) Uani 1.000000
S003 S 0.31157(15) 0.27737(13) 0.86706(8) 0.0388(3) Uani 1.000000
S004 S 0.59077(15) 0.24394(14) 0.98343(8) 0.0443(3) Uani 1.000000
F00C F 1.1588(5) 0.1085(3) 0.6157(3) 0.0798(10) Uani 1.000000
F00E F 0.4298(6) 0.1398(4) 0.8143(3) 0.0812(10) Uani 1.000000
F00N F 0.7072(6) 0.0814(5) 0.9697(4) 0.1113(15) Uani 1.000000
F005 F 0.7968(4) 0.1351(3) 0.5288(2) 0.0619(8) Uani 1.000000
O00A O 0.3594(5) 0.3975(4) 0.7916(2) 0.0516(8) Uani 1.000000
O00B O 0.6559(4) 0.3619(4) 0.5867(2) 0.0508(8) Uani 1.000000
O00D O 0.1161(5) 0.2720(4) 0.8878(3) 0.0574(9) Uani 1.000000
O00F O 0.9890(5) 0.3325(5) 0.6743(3) 0.0618(10) Uani 1.000000
O00I O 0.6882(5) 0.3223(5) 0.8983(3) 0.0778(13) Uani 1.000000
O00K O 0.6000(6) 0.2418(7) 1.0878(3) 0.0929(16) Uani 1.000000
O00L O 1.2834(5) 0.3142(5) 0.5442(3) 0.0750(12) Uani 1.000000
O006 O 0.6422(4) 0.5980(3) 0.7165(2) 0.0374(6) Uani 1.000000
O007 O 0.7289(4) 0.3467(4) 0.3983(2) 0.0425(7) Uani 1.000000
O008 O 0.9208(4) 0.5930(4) 0.8166(2) 0.0463(7) Uani 1.000000
O009 O 0.8549(4) 0.8402(4) 0.7687(2) 0.0475(8) Uani 1.000000
N00G N 0.9994(4) 0.3057(4) 0.4860(2) 0.0355(8) Uani 1.000000
N00H N 0.3838(5) 0.2445(4) 0.9746(3) 0.0404(8) Uani 1.000000
C00J C 0.6670(5) 0.7174(5) 0.7152(3) 0.0339(9) Uani 1.000000
C00M C 0.8302(5) 0.7097(5) 0.7732(3) 0.0364(9) Uani 1.000000
C00O C 0.5542(6) 0.8622(5) 0.6648(4) 0.0451(10) Uani 1.000000
H00a H 0.464(3) 0.8467(5) 0.628(2) 0.0676(16) Uiso 1.000000
H00b H 0.482(4) 0.9217(15) 0.7193(5) 0.0676(16) Uiso 1.000000
H00c H 0.6416(7) 0.9137(16) 0.6145(19) 0.0676(16) Uiso 1.000000
C00P C 1.0079(7) 0.8405(7) 0.8226(4) 0.0573(13) Uani 1.000000
H00d H 1.1301(13) 0.777(3) 0.793(2) 0.086(2) Uiso 1.000000
H00e H 1.019(4) 0.9410(9) 0.812(3) 0.086(2) Uiso 1.000000
H00f H 0.976(3) 0.804(4) 0.8984(6) 0.086(2) Uiso 1.000000
Li0Q Li 0.8947(10) 0.3995(10) 0.8113(6) 0.0450(18) Uani 1.000000
Li0R Li 0.4818(10) 0.5058(8) 0.6683(5) 0.0391(15) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O00B S001 F005 103.6(2) . .
O007 S001 F005 103.69(18) . .
O007 S001 O00B 118.59(19) . .
N00G S001 F005 103.44(18) . .
N00G S001 O00B 116.87(19) . .
N00G S001 O007 108.42(17) . .
O00F S002 F00C 104.5(2) . .
O00L S002 F00C 105.1(2) . .
O00L S002 O00F 118.7(2) . .
N00G S002 F00C 102.30(19) . .
N00G S002 O00F 115.67(19) . .
N00G S002 O00L 108.5(2) . .
O00A S003 F00E 103.4(2) . .
O00D S003 F00E 105.4(2) . .
O00D S003 O00A 117.3(2) . .
N00H S003 F00E 103.9(2) . .
N00H S003 O00A 116.2(2) . .
N00H S003 O00D 108.91(19) . .
O00I S004 F00N 100.3(3) . .
O00K S004 F00N 101.3(3) . .
O00K S004 O00I 122.6(3) . .
N00H S004 F00N 101.3(2) . .
N00H S004 O00I 116.7(2) . .
N00H S004 O00K 110.1(2) . .
Li0R O00A S003 160.8(3) . .
Li0R O00B S001 159.4(3) . .
Li0Q O00D S003 129.2(3) 1_455 .
Li0Q O00F S002 164.5(3) . .
Li0Q O00I S004 159.2(3) . .
Li0R O006 C00J 142.4(4) . .
Li0R O007 S001 137.5(3) 2_666 .
Li0Q O008 C00M 124.9(4) . .
C00P O009 C00M 115.6(4) . .
S002 N00G S001 122.9(2) . .
S004 N00H S003 123.5(2) . .
C00M C00J O006 114.6(4) . .
C00O C00J O006 125.3(4) . .
C00O C00J C00M 120.1(4) . .
O009 C00M O008 126.1(4) . .
C00J C00M O008 121.0(4) . .
C00J C00M O009 112.9(4) . .
H00a C00O C00J 109.5 . .
H00b C00O C00J 109.5 . .
H00b C00O H00a 109.5 . .
H00c C00O C00J 109.5 . .
H00c C00O H00a 109.5 . .
H00c C00O H00b 109.5 . .
H00d C00P O009 109.5 . .
H00e C00P O009 109.5 . .
H00e C00P H00d 109.5 . .
H00f C00P O009 109.5 . .
H00f C00P H00d 109.5 . .
H00f C00P H00e 109.5 . .
O00F Li0Q O00D 99.0(4) . 1_655
O00I Li0Q O00D 99.6(4) . 1_655
O00I Li0Q O00F 114.0(4) . .
O008 Li0Q O00D 97.9(3) . 1_655
O008 Li0Q O00F 116.4(4) . .
O008 Li0Q O00I 122.6(4) . .
O00B Li0R O00A 106.4(4) . .
O006 Li0R O00A 107.3(3) . .
O006 Li0R O00B 106.6(3) . .
O007 Li0R O00A 106.0(3) 2_666 .
O007 Li0R O00B 117.5(4) 2_666 .
O007 Li0R O006 112.5(4) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 F005 1.549(3) .
S001 O00B 1.406(3) .
S001 O007 1.415(3) .
S001 N00G 1.552(3) .
S002 F00C 1.545(3) .
S002 O00F 1.399(3) .
S002 O00L 1.402(4) .
S002 N00G 1.571(3) .
S003 F00E 1.553(3) .
S003 O00A 1.410(3) .
S003 O00D 1.416(3) .
S003 N00H 1.548(3) .
S004 F00N 1.560(4) .
S004 O00I 1.376(3) .
S004 O00K 1.377(4) .
S004 N00H 1.553(3) .
O00A Li0R 1.902(7) .
O00B Li0R 1.909(8) .
O00D Li0Q 2.026(8) 1_455
O00F Li0Q 1.947(8) .
O00I Li0Q 1.912(7) .
O006 C00J 1.212(5) .
O006 Li0R 1.957(8) .
O007 Li0R 1.965(8) 2_666
O008 C00M 1.200(5) .
O008 Li0Q 1.945(9) .
O009 C00M 1.307(5) .
O009 C00P 1.462(5) .
C00J C00M 1.538(6) .
C00J C00O 1.473(6) .
C00O H00a 0.9700 .
C00O H00b 0.9700 .
C00O H00c 0.9700 .
C00P H00d 0.9700 .
C00P H00e 0.9700 .
C00P H00f 0.9700 .
