Ethoxycarbonyl-Based Organic Electrode for Li-Batteries
Wesley Walker; Sylvie Grugeon; Olivier Mentre; Stéphane Laruelle; Jean-Marie Tarascon; Fred Wudl; Journal of the American Chemical Society 132 (2010) 6517–6523; doi:10.1021/ja1012849

data_4102392
_publ_section_title
;
 Ethoxycarbonyl-Based Organic Electrode for Li-Batteries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6517
_journal_page_last               6523
_journal_paper_doi               10.1021/ja1012849
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C9 H10 Li O6'
_chemical_formula_weight         221.1
_chemical_name_systematic
' Li 2,6-bis(ethoxycarbonyl)-3,7-dioxo-3,7-dihydro-s-indacene-1,5-bis(olate)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.967(4)
_cell_angle_beta                 83.532(4)
_cell_angle_gamma                81.588(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5387(6)
_cell_length_b                   8.0616(8)
_cell_length_c                   9.2158(9)
_cell_volume                     501.20(8)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26045
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4647
_exptl_crystal_F_000             230
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.083425
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.83
_refine_ls_goodness_of_fit_ref   0.83
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2132
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0120
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                1668
_reflns_number_total             2132
_reflns_threshold_expression     I>5\s(I)
_cod_data_source_file            ja1012849_si_001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core 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_formula_sum        'C9 H10 Li1 O6'
_cod_database_code               4102392