Tetrakaidecahedron-shaped Cu four-core supramolecular as novel high-performance electrode material for lithium-ion batteries
Chen, Xueli; Chen, Kongyao; Li, Gaojie; Huang, Chao; Zhang, Ying-Ying; Feng, Yanling; Qin, Na; Luo, Jiahuan; Chen, Weihua; Mi, Liwei; Chemical Communications  (2022) –; doi:10.1039/D1CC05878A

data_7129508
_publ_section_title
;
 Tetrakaidecahedron-shaped Cu four-core supramolecular as novel
 high-performance electrode material for lithium-ion batteries
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05878A
_journal_year                    2022
_chemical_formula_sum            'C24 H20 Cl6 Cu4 N4 O5'
_chemical_formula_weight         911.30
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24dh35
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.709(9)
_cell_length_b                   12.889(9)
_cell_length_c                   13.598(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2227(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49719
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.274
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_refine_diff_density_max         2.646
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1760P)^2^+1.8224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                7831
_reflns_number_total             8286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc05878a2.cif
_cod_data_source_block           mo_202015d_0m_a
_cod_original_cell_volume        2227(2)
_cod_database_code               7129508