A highly stable metal‒organic framework with cubane-like clusters for the selective oxidation of aryl alkenes to aldehydes or ketones
Liu, Teng; Shen, Xianfu; Shen, Xiang; He, Chixian; Liu, Jiaming; Liu, Jian-Jun; CrystEngComm 23 (2021) 4667–4673; doi:10.1039/D1CE00545F

data_7242918
_publ_section_title
;
 A highly stable metal--organic framework with cubane-like clusters for
 the selective oxidation of aryl alkenes to aldehydes or ketones
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4667
_journal_page_last               4673
_journal_paper_doi               10.1039/D1CE00545F
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H36 Co4 F3 N15 O10 S'
_chemical_formula_sum            'C60 H36 Co4 F3 N15 O10 S'
_chemical_formula_weight         1451.82
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_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_b                   23.6033(8)
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_cell_measurement_theta_min      3.025
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_computing_cell_refinement       'Bruker SMART'
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_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.940
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_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
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_refine_diff_density_max         0.257
_refine_diff_density_min         -0.407
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_refine_ls_abs_structure_details
;
 Flack x determined using 2608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(14)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                7173
_reflns_number_total             9408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00545f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7242918.cif.'
_cod_original_cell_volume        13149.8(13)
_cod_database_code               7242918
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80005
_shelx_hkl_checksum              60820
_shelx_fab_checksum              93753