Encapsulation of cobaltocenium ions in a zeolite-like metal–organic framework
Abbas, Muhammad; Marti, Anne M.; Umer, Arslan; Joy, Monu; Yang, Ya-Ching; Wang, Sue-Lein; Balkus, Kenneth J.; New Journal of Chemistry 47 (2023) 21159–21167; doi:10.1039/D3NJ03663D

data_7062799
_publ_section_title
;
 Encapsulation of cobaltocenium ions in a zeolite-like metal--organic
 framework
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21159
_journal_page_last               21167
_journal_paper_doi               10.1039/D3NJ03663D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C10 H4 In N4 O8, 0.333(C30 H30 Co3)'
_chemical_formula_sum            'C20 H14 Co In N4 O8'
_chemical_formula_weight         612.10
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            96
_cell_length_a                   36.778(4)
_cell_length_b                   36.778(4)
_cell_length_c                   36.778(4)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.71
_cell_volume                     49747(9)
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_molecular_graphics    'CrystalMaker X (Palmer, 2015)'
_computing_publication_material
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            48380
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.687
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'I\mS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             28992
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+395.0110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03663d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062799.cif.'
_cod_original_cell_volume        49745(17)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               7062799
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              33206