Catalysis in a Cationic Coordination Cage Using a Cavity-Bound Guest and Surface-Bound Anions: Inhibition, Activation, and Autocatalysis.
Cullen, William; Metherell, Alexander J.; Wragg, Ashley B.; Taylor, Christopher G. P.; Williams, Nicholas H.; Ward, Michael D.; Journal of the American Chemical Society 140 (2018) 2821–2828; doi:10.1021/jacs.7b11334

data_4131824
_publ_section_title
;
 Catalysis in a Cationic Coordination Cage Using a Cavity-Bound Guest and
 Surface-Bound Anions: Inhibition, Activation, and Autocatalysis.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2821
_journal_page_last               2828
_journal_paper_doi               10.1021/jacs.7b11334
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C174 H170 B0.5 Co4 F2 I7.5 N36 O14'
_chemical_formula_weight         4220.32
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.126(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.939(3)
_cell_length_b                   29.973(2)
_cell_length_c                   40.400(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.31
_cell_volume                     39658(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_limit_k_max       35
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_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_max         24.895
_diffrn_reflns_theta_min         0.921
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             16832
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_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2138
_refine_ls_number_reflns         34043
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0957
_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^)+(0.1475P)^2^+854.6959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19605
_reflns_number_total             34043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11334_si_003.cif
_cod_data_source_block           imw1949try1_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C174 H170 B0.50 Co4 F2 I7.50 N36 O14'
_cod_database_code               4131824
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              75004
_shelx_hkl_checksum              81999
_shelx_fab_checksum              25339