A novel metal‒organic framework based on hexanuclear Co(ii) clusters as an anode material for lithium-ion batteries
He, Yuan-Chun; Yu, Yang; Wang, Lingyan; Yang, Jiaqin; Kan, Wei-Qiu; Yang, Yan; Fan, Yao-Yao; Jing, Zhihong; You, Jinmao; CrystEngComm 20 (2018) 5576–; doi:10.1039/C8CE01039K

data_7231488
_publ_section_title
;
 A novel metal--organic framework based on hexanuclear Co(ii) clusters as
 an anode material for lithium-ion batteries
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5576
_journal_paper_doi               10.1039/C8CE01039K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C14 H9 Co N O5, 1.5H2O'
_chemical_formula_sum            'C14 H12 Co N O6.5'
_chemical_formula_weight         357.18
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-02 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   18.1126(9)
_cell_length_b                   18.1126(9)
_cell_length_c                   46.624(4)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0662
_cell_measurement_theta_min      3.3161
_cell_volume                     13246.5(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            8301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0815P)^2^+39.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                1822
_reflns_number_total             2606
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ce01039k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7231488.cif.'
_cod_original_cell_volume        13246.5(14)
_cod_original_formula_sum        'C14 H12 Co N O6.50'
_cod_database_code               7231488