Lithium-Ion-Battery Anode Materials with Improved Capacity from a Metal-Organic Framework.
Lin, Xiao-Ming; Niu, Ji-Liang; Lin, Jia; Wei, Lei-Ming; Hu, Lei; Zhang, Gang; Cai, Yue-Peng; Inorganic chemistry 55 (2016) 8244–8247; doi:10.1021/acs.inorgchem.6b01123

data_4348359
_publ_section_title
;
 Lithium-Ion-Battery Anode Materials with Improved Capacity from a
 Metal-Organic Framework.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8244
_journal_page_last               8247
_journal_paper_doi               10.1021/acs.inorgchem.6b01123
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C21 H28 Cd N6 O6, O2'
_chemical_formula_sum            'C21 H33 Cd N6 O8'
_chemical_formula_weight         609.93
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 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                 118.123(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.353(9)
_cell_length_b                   4.8595(13)
_cell_length_c                   18.323(5)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      2.39
_cell_volume                     2383.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5157
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       0.0100(11)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1043P)^2^+53.2864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                2130
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01123_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2383.5(11)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4348359