Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.; The Journal of Physical Chemistry C 117 (2013) 5521–; doi:10.1021/jp309102c

data_1511792
_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            'C11 H23 B F2 Li N3 O4'
_chemical_formula_weight         317.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 130.986(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.626(5)
_cell_length_b                   8.717(3)
_cell_length_c                   18.413(7)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.64
_cell_measurement_theta_min      2.93
_cell_volume                     1650.9(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63891
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                4708
_reflns_number_total             7194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp309102c_si_010.cif
_cod_data_source_block           x12129
_cod_original_cell_volume        1651.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511792