Novel Fe<sub>4</sub>-based metal-organic cluster-derived iron oxides/S,N dual-doped carbon hybrids for high-performance lithium storage.
Hu, Lei; Wang, Qiushi; Zhu, Xiandong; Meng, Tao; Huang, Binbin; Yang, Jindong; Lin, Xiaoming; Tong, Yexiang; Nanoscale 13 (2021) 716–723; doi:10.1039/d0nr07231a

data_1559737
_publ_section_title
;
 Novel Fe<sub>4</sub>-based metal-organic cluster-derived iron oxides/S,N
 dual-doped carbon hybrids for high-performance lithium storage.
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              716
_journal_page_last               723
_journal_paper_doi               10.1039/d0nr07231a
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_sum            'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_weight         1308.52
_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
;
2019-08-15 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.762(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7670(3)
_cell_length_b                   18.7367(4)
_cell_length_c                   12.0965(3)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.98
_cell_volume                     2359.98(13)
_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-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7744
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.216
_diffrn_reflns_theta_min         4.246
_exptl_absorpt_coefficient_mu    13.065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.8603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             4581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr07231a4.cif
_cod_data_source_block           Fe-MOC
_cod_depositor_comments          'Adding full bibliography for 1559737.cif.'
_cod_original_cell_volume        2359.98(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559737
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              80021