Single-Crystal Structures of Polymer Electrolytes
Wesley A. Henderson; Neil R. Brooks; Victor G. Young; Journal of the American Chemical Society 125 (2003) 12098–12099; doi:10.1021/ja036535k

data_4114239
_publ_section_title
;
 Single-Crystal Structures of Polymer Electrolytes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12098
_journal_page_last               12099
_journal_paper_doi               10.1021/ja036535k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C68 H82 B2 Li2 O10'
_chemical_formula_weight         1094.84
_chemical_name_common            02027y
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.276(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5349(15)
_cell_length_b                   36.295(4)
_cell_length_c                   13.0899(15)
_cell_measurement_temperature    173(2)
_cell_volume                     5953.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24671
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.896722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       Block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1443P)^2^+6.0135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3040
_reflns_number_gt                5372
_reflns_number_total             10372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036535ksi20030606_041949_2.cif
_cod_data_source_block           PEO_LiBPh4
_cod_database_code               4114239