Highly efficient catalysis of the Kemp elimination in the cavity of a cubic coordination cage
William Cullen; M. Cristina Misuraca; Christopher A. Hunter; Nicholas H. Williams; Michael D. Ward; Nature Chemistry 8 (2016) 231–236; doi:10.1038/nchem.2452

data_1551505
_publ_section_title
;
 Highly efficient catalysis of the Kemp elimination in the cavity of a
 cubic coordination cage
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              231
_journal_page_last               236
_journal_paper_doi               10.1038/nchem.2452
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C360 H312 Co8 N72 O24, C7 H5 N O, 16(B F4)'
_chemical_formula_sum            'C367 H317 B16 Co8 F64 N73 O25'
_chemical_formula_weight         8010.32
_chemical_name_common            'M8L12 cubic cage with benzisoxazole guest'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.089(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2747(12)
_cell_length_b                   38.8257(17)
_cell_length_c                   42.232(2)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      2.33
_cell_volume                     42512(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.536
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD''
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_unetI/netI     0.2008
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            121554
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         20.908
_diffrn_reflns_theta_min         0.944
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1837
_refine_ls_number_reflns         22378
_refine_ls_number_restraints     2390
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2881
_refine_ls_R_factor_gt           0.1561
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4039
_refine_ls_wR_factor_ref         0.4535
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6399
_reflns_number_total             22378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2452-s2.cif
_cod_data_source_block           c2c_sqd
_cod_depositor_comments          'hristoper changed into Christopher'
_cod_original_cell_volume        42512(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551505
_shelxl_version_number           2013-4
_shelx_res_checksum              6463