Solid-State Composite Electrolyte LiI/3-Hydroxypropionitrile/SiO2 for Dye-Sensitized Solar Cells
Hongxia Wang; Hong Li; Bofei Xue; Zhaoxiang Wang; Qingbo Meng; Liquan Chen; Journal of the American Chemical Society 127 (2005) 6394–6401; doi:10.1021/ja043268p

data_4111642
_publ_section_title
;
 Solid-State Composite Electrolyte LiI/3-Hydroxypropionitrile/SiO2 for
 Dye-Sensitized Solar Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6394
_journal_page_last               6401
_journal_paper_doi               10.1021/ja043268p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C6 H10 I Li N2 O2'
_chemical_formula_weight         276.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.097(3)
_cell_length_b                   14.036(3)
_cell_length_c                   10.923(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.96
_cell_volume                     2128.6(8)
_computing_cell_refinement       'Rapid Auto (Rigaku 2001)'
_computing_data_collection       'Rapid Auto (Rigaku 2001)'
_computing_data_reduction        'Rapid Auto (Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2417
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  1.3899
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.794
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0062(2)
_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   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0213P)^2^+0.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                2101
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043268psi20041109_043648.cif
_cod_data_source_block           a
_cod_original_cell_volume        2128.6(7)
_cod_database_code               4111642