An insight into the pyrolysis process of metal‒organic framework templates/precursors to construct metal oxide anode materials for lithium-ion batteries
Li, Ang; Qian, Binbin; Zhong, Ming; Liu, Yingying; Chang, Ze; Bu, Xian-He; Materials Chemistry Frontiers 3 (2019) 1398–; doi:10.1039/C9QM00098D

data_1554635
_publ_section_title
;
 An insight into the pyrolysis process of metal--organic framework
 templates/precursors to construct metal oxide anode materials for
 lithium-ion batteries
;
_journal_issue                   7
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1398
_journal_paper_doi               10.1039/C9QM00098D
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C72 H46 Co6 N12 O39'
_chemical_formula_weight         2056.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-26 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2370(14)
_cell_length_b                   18.371(4)
_cell_length_c                   62.028(12)
_cell_measurement_reflns_used    21004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.026
_cell_measurement_theta_min      2.312
_cell_volume                     8242(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  Bruke
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            36432
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.013
_diffrn_reflns_theta_min         1.156
_exptl_absorpt_coefficient_mu    1.282
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       needle
_exptl_crystal_F_000             4144
_refine_diff_density_max         3.452
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         21004
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.2548
_refine_ls_R_factor_gt           0.2394
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+769.8277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5551
_refine_ls_wR_factor_ref         0.5615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17179
_reflns_number_total             21004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00098d2.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554635
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              47225
_shelx_hkl_checksum              4768