Porous carbon with large surface area derived from a metal‒organic framework as a lithium-ion battery anode material
Peng, Hai-Jun; Hao, Gui-Xia; Chu, Zhao-Hua; Lin, Yin-Wan; Lin, Xiao-Ming; Cai, Yue-Peng; RSC Adv. 7 (2017) 34104–; doi:10.1039/C7RA05090A

data_7228669
_publ_section_title
;
 Porous carbon with large surface area derived from a metal--organic
 framework as a lithium-ion battery anode material
;
_journal_issue                   54
_journal_name_full               'RSC Adv.'
_journal_page_first              34104
_journal_paper_doi               10.1039/C7RA05090A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C60 H48 Cd3 N2 O22'
_chemical_formula_weight         1486.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.8213(16)
_cell_length_b                   41.992(4)
_cell_length_c                   49.548(4)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.7740
_cell_volume                     34999(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.392
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.392
_diffrn_reflns_Laue_measured_fraction_max 0.704
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            6218
_diffrn_reflns_point_group_measured_fraction_full 0.392
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.566
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             11872
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1292P)^2^+210.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2424
_reflns_number_total             3115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra05090a2.cif
_cod_data_source_block           1
_cod_database_code               7228669
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.745
_shelxl_version_number           2014-3
_shelx_res_checksum              85564
_platon_squeeze_void_probe_radius 1.20