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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511791.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_1511791
loop_
_publ_author_name
'Han, Sang-Don'
'Allen, Joshua L.'
'Jónsson, Erlendur'
'Johansson, Patrik'
'McOwen, Dennis W.'
'Boyle, Paul D.'
'Henderson, Wesley A.'
_publ_section_title
;
 Solvate Structures and Computational/Spectroscopic Characterization of
 Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              5521
_journal_paper_doi               10.1021/jp309102c
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C6 H6 B F2 Li O7'
_chemical_formula_weight         245.86
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.910(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4430(8)
_cell_length_b                   6.2831(7)
_cell_length_c                   12.1294(16)
_cell_measurement_reflns_used    6289
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.39
_cell_measurement_theta_min      3.19
_cell_volume                     486.35(10)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3702
_diffrn_reflns_theta_full        33.97
_diffrn_reflns_theta_max         36.99
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0378
_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)+(0.0809P)²+0.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3101
_reflns_number_total             3702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp309102c_si_009.cif
_cod_data_source_block           x12201
_cod_original_cell_volume        486.36(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1511791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.2045(4) 0.7500 0.2962(2) 0.0200(4) Uani 1 2 d S . .
O1 O 0.26850(11) 1.06240(10) 0.55913(5) 0.01851(14) Uani 1 1 d . . .
O2 O 0.21645(12) 1.01990(12) 0.37286(6) 0.02250(15) Uani 1 1 d . . .
C1 C 0.23939(13) 1.12785(13) 0.45580(7) 0.01541(15) Uani 1 1 d . . .
B1 B 0.2874(2) 1.2500 0.63574(11) 0.0166(2) Uani 1 2 d S . .
F1 F 0.12893(13) 1.2500 0.70063(7) 0.02321(18) Uani 1 2 d S . .
F2 F 0.47877(13) 1.2500 0.70206(7) 0.02207(18) Uani 1 2 d S . .
O3 O 0.13646(19) 0.7500 0.13751(9) 0.0296(3) Uani 1 2 d S . .
C2 C 0.1605(2) 0.7500 0.04129(11) 0.0196(2) Uani 0.5 2 d P B -1
O4 O 0.00494(17) 0.7500 -0.04222(9) 0.0351(3) Uani 1 2 d . . .
C3 C 0.0931(2) 0.7500 -0.14618(11) 0.0282(3) Uani 0.5 2 d P B -1
H3A H 0.1021 0.8963 -0.1755 0.034 Uiso 0.50 1 calc PR B -1
H3B H 0.0086 0.6612 -0.2030 0.034 Uiso 0.50 1 calc PR B -1
C4 C 0.3031(3) 0.6583(3) -0.11409(15) 0.0198(3) Uani 0.50 1 d P B -1
H4 H 0.2964 0.5012 -0.1272 0.024 Uiso 0.50 1 calc PR B -1
O5 O 0.3414(2) 0.6985(2) 0.00632(11) 0.0207(3) Uani 0.50 1 d P B -1
C5 C 0.4791(3) 0.7500 -0.16914(14) 0.0308(3) Uani 0.5 2 d P B -1
H5A H 0.6102 0.6768 -0.1413 0.046 Uiso 0.50 1 calc PR B -1
H5B H 0.4934 0.9021 -0.1520 0.046 Uiso 0.50 1 calc PR B -1
H5C H 0.4481 0.7307 -0.2499 0.046 Uiso 0.50 1 calc PR B -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'
B B 0.0013 0.0007 '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'
loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Bruker .p4p convention for domain 1' -1.5471664e-01 1.3289434e-02
-2.0405842e-04 -2.2215772e-02 -1.3603801e-02 -8.2930431e-02 -1.1099338e-02
-1.5801643e-01 7.1224067e-03
'Bruker .p4p convention for domain 2' 1.5461595e-01 -1.3281997e-02
-1.8724943e-04 -2.0722585e-02 1.3605152e-02 -8.2930297e-02 1.4780330e-02
1.5801693e-01 7.1245036e-03
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
O3 Li1 O2 118.21(7) . .
O3 Li1 O2 118.21(7) . 4_575
O2 Li1 O2 122.92(13) . 4_575
O3 Li1 F2 95.79(12) . 3_676
O2 Li1 F2 91.24(9) . 3_676
O2 Li1 F2 91.24(9) 4_575 3_676
O3 Li1 F1 85.81(11) . 3_576
O2 Li1 F1 88.00(9) . 3_576
O2 Li1 F1 88.00(9) 4_575 3_576
F2 Li1 F1 178.41(13) 3_676 3_576
C1 O1 B1 109.65(7) . .
C1 O2 Li1 152.68(9) . .
O2 C1 O1 127.43(8) . .
O2 C1 C1 124.24(6) . 4_585
O1 C1 C1 108.32(5) . 4_585
F1 B1 F2 110.01(10) . .
F1 B1 O1 110.68(8) . .
F2 B1 O1 110.65(7) . .
F1 B1 O1 110.68(8) . 4_585
F2 B1 O1 110.65(7) . 4_585
O1 B1 O1 104.03(9) . 4_585
B1 F1 Li1 146.38(10) . 3_576
B1 F2 Li1 145.22(10) . 3_676
C2 O3 Li1 159.53(14) . .
O3 C2 O4 124.03(13) . .
O3 C2 O5 123.05(13) . .
O4 C2 O5 111.08(11) . .
C2 O4 C3 108.60(11) . .
O4 C3 C4 103.03(11) . .
O4 C3 H3A 111.2 . .
C4 C3 H3A 111.2 . .
O4 C3 H3B 111.2 . .
C4 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
O5 C4 C3 102.60(13) . .
O5 C4 C5 109.95(15) . .
C3 C4 C5 116.95(14) . .
O5 C4 H4 109.0 . .
C3 C4 H4 109.0 . .
C5 C4 H4 109.0 . .
C2 O5 C4 108.85(13) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O3 1.915(3) .
Li1 O2 1.9304(13) .
Li1 O2 1.9304(13) 4_575
Li1 F2 2.038(3) 3_676
Li1 F1 2.154(3) 3_576
O1 C1 1.3079(10) .
O1 B1 1.4955(10) .
O2 C1 1.2054(10) .
C1 C1 1.5350(16) 4_585
B1 F1 1.3721(16) .
B1 F2 1.3766(16) .
B1 O1 1.4955(10) 4_585
F1 Li1 2.154(3) 3_576
F2 Li1 2.038(3) 3_676
O3 C2 1.1983(16) .
C2 O4 1.3233(17) .
C2 O5 1.3340(19) .
O4 C3 1.4525(18) .
C3 C4 1.473(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O5 1.469(2) .
C4 C5 1.507(2) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Li1 O2 C1 177.18(14) . .
O2 Li1 O2 C1 6.7(3) 4_575 .
F2 Li1 O2 C1 -85.6(2) 3_676 .
F1 Li1 O2 C1 93.0(2) 3_576 .
Li1 O2 C1 O1 -3.7(3) . .
Li1 O2 C1 C1 176.1(2) . 4_585
B1 O1 C1 O2 -179.45(10) . .
B1 O1 C1 C1 0.71(8) . 4_585
C1 O1 B1 F1 117.81(9) . .
C1 O1 B1 F2 -119.97(9) . .
C1 O1 B1 O1 -1.10(13) . 4_585
F2 B1 F1 Li1 180.0 . 3_576
O1 B1 F1 Li1 -57.40(7) . 3_576
O1 B1 F1 Li1 57.40(7) 4_585 3_576
F1 B1 F2 Li1 180.0 . 3_676
O1 B1 F2 Li1 57.39(7) . 3_676
O1 B1 F2 Li1 -57.39(7) 4_585 3_676
O2 Li1 O3 C2 94.53(14) . .
O2 Li1 O3 C2 -94.53(14) 4_575 .
F2 Li1 O3 C2 0.000(1) 3_676 .
F1 Li1 O3 C2 180.000(1) 3_576 .
Li1 O3 C2 O4 180.0 . .
Li1 O3 C2 O5 16.83(8) . .
O3 C2 O4 C3 180.0 . .
O5 C2 O4 C3 -15.07(7) . .
C2 O4 C3 C4 23.66(8) . .
O4 C3 C4 O5 -22.27(13) . .
O4 C3 C4 C5 -142.65(12) . .
O3 C2 O5 C4 164.80(10) . .
O4 C2 O5 C4 -0.30(13) . .
C3 C4 O5 C2 14.89(16) . .
C5 C4 O5 C2 140.00(12) . .
