Structure and Conductivity of Small-Molecule Electrolytes [CH3O(CH2CH2O)nCH3]:LiAsF6(n= 8−12)
Zhang, Chuhong; Lilley, Scott J.; Ainsworth, David; Staunton, Edward; Andreev, Yuri G.; Slawin, Alexandra M. Z.; Bruce, Peter G.; Chemistry of Materials 20 (2008) 4039–; doi:10.1021/cm8005327

data_4001213
_publ_section_title
;
 Structure and Conductivity of Small-Molecule Electrolytes
 [CH3O(CH2CH2O)nCH3]:LiAsF6(n= 8&#x2212;12)
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4039
_journal_paper_doi               10.1021/cm8005327
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C40 H84 As3 F18 Li3 O20'
_chemical_formula_sum            'C40 H84 As3 F18 Li3 O20'
_chemical_formula_weight         1472.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.412(11)
_cell_angle_beta                 84.302(12)
_cell_angle_gamma                87.731(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2197(14)
_cell_length_b                   9.3713(14)
_cell_length_c                   35.083(6)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      1.70
_cell_volume                     2988.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+65.9735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2635
_refine_ls_wR_factor_ref         0.2924
_reflns_number_gt                6412
_reflns_number_total             9673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8005327-file005.cif
_cod_data_source_block           (G9)2(LiAsF6)3.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001213