Stable solvates in solution of lithium bis(trifluoromethylsulfone)imide in glymes and other aprotic solvents: Phase diagrams, crystallography and Raman spectroscopy
Brouillette, Dany; Irish, Donald E.; Taylor, Nicholas J.; Perron, Gérald; Odziemkowski, Marek; Desnoyers, Jacques E.; Physical Chemistry Chemical Physics 4 (2002) 6063–6071; doi:10.1039/b203776a

data_7204907
_publ_section_title
;
 Stable solvates in solution of lithium bis(trifluoromethylsulfone)imide
 in glymes and other aprotic solvents: Phase diagrams, crystallography and
 Raman spectroscopy
;
_journal_issue                   24
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6063
_journal_page_last               6071
_journal_paper_doi               10.1039/b203776a
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C6 H10 F6 Li N O6 S2'
_chemical_formula_weight         377.21
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.75(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.550(1)
_cell_length_b                   17.179(2)
_cell_length_c                   9.784(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      15.79
_cell_measurement_theta_min      11.74
_cell_volume                     1480.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-IRIX
_computing_publication_material  SHELXTL-IRIX
_computing_structure_refinement  SHELXTL-IRIX
_computing_structure_solution    SHELXTL-IRIX
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Omega
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4542
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        +/-1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.8687
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0027(7)
_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   2.207
_refine_ls_hydrogen_treatment    'refined, isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.207
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3691
_reflns_number_total             4314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            184345.cif
_cod_data_source_block           li809
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204907