Tetrathiafulvalene-Based Metal-Organic Framework as a High-Performance Anode for Lithium-Ion Batteries.
Weng, Yi-Gang; Yin, Wen-Yu; Jiang, Miao; Hou, Jin-Le; Shao, Jie; Zhu, Qin-Yu; Dai, Jie; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c14510

data_4518226
_publ_section_title
;
 Tetrathiafulvalene-Based Metal-Organic Framework as a High-Performance
 Anode for Lithium-Ion Batteries.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c14510
_journal_year                    2020
_chemical_formula_sum            'C16 H9 N O4 S2 Zn'
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_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 99.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.1
_cell_volume                     2505.4(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83165
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3456
_reflns_number_total             4391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c14510_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        2505.4(9)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4518226
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              52644
_shelx_hkl_checksum              55653
_shelx_fab_checksum              34353