A Novel Coordination Polymer as Positive Electrode Material for Lithium Ion Battery
Xiang, Jiangfeng; Chang, Caixian; Li, Ming; Wu, Simin; Yuan, Liangjie; Sun, Jutang; Crystal Growth & Design 8 (2008) 280–; doi:10.1021/cg070386q

data_4503107
_publ_section_title
;
 A Novel Coordination Polymer as Positive Electrode Material for Lithium
 Ion Battery
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              280
_journal_paper_doi               10.1021/cg070386q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C3 H3 Li O3'
_chemical_formula_weight         93.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 116.468(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.940(3)
_cell_length_b                   6.4354(13)
_cell_length_c                   7.9017(16)
_cell_measurement_temperature    273(2)
_cell_volume                     725.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2363
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9342
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0565P)^2^+0.9350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                882
_reflns_number_total             945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070386q-file004.cif
_cod_data_source_block           60912lm1_0m
_cod_original_cell_volume        725.6(3)
_cod_database_code               4503107