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_4001212
_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         'C18 H38 As2 F12 Li2 O9'
_chemical_formula_sum            'C18 H38 As2 F12 Li2 O9'
_chemical_formula_weight         790.20
_chemical_name_systematic
; 
 ? 
;
_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                 108.251(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.394(3)
_cell_length_b                   11.3514(17)
_cell_length_c                   17.215(3)
_cell_measurement_reflns_used    11847
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.32
_cell_volume                     3042.5(9)
_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 0.942
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0569P)^2^+7.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                4206
_reflns_number_total             5173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8005327-file004.cif
_cod_data_source_block           G8(LiAsF6)2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3042.5(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4001212