Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.; The Journal of Physical Chemistry C 118 (2014) 7781–; doi:10.1021/jp412601x

data_1514247
_publ_section_title
;
 Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA
 and LiTDI
;
_journal_issue                   15
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7781
_journal_paper_doi               10.1021/jp412601x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C18 H28 F3 Li N4 O6'
_chemical_formula_weight         460.38
_chemical_name_systematic
; 
(G2)2-LiTDI
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.741(4)
_cell_length_b                   16.454(5)
_cell_length_c                   18.665(6)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    198
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.48
_cell_volume                     4834(2)
_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    SIR92
_diffrn_ambient_temperature      198
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93246
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0785
_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/[\s^2^(Fo^2^)+(0.0983P)^2^+3.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                2831
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp412601x_si_002.cif
_cod_data_source_block           (G2)2-LiTDI
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-10461/cifs/1514247.cif.
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               1514247