Self-assembled nanospheres with multiple endohedral binding sites pre-organize catalysts and substrates for highly efficient reactions
Qi-Qiang Wang; Sergio Gonell; Stefan H. A. M. Leenders; Maximilian Durr; Ivana Ivanovic-Burmazovic; Joost N. H. Reek; Nature Chemistry 8 (2016) 225–230; doi:10.1038/nchem.2425

data_1552024
_publ_section_title
;
 Self-assembled nanospheres with multiple endohedral binding sites
 pre-organize catalysts and substrates for highly efficient reactions
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              225
_journal_page_last               230
_journal_paper_doi               10.1038/nchem.2425
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C24 H20 F3 N5 O4 S'
_chemical_formula_weight         531.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.967(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8433(14)
_cell_length_b                   16.994(2)
_cell_length_c                   12.4738(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2446.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO PHOTON 50'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0662P)^2^+2.0677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3547
_reflns_number_total             4505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2425-s2.cif
_cod_data_source_block           WQQ116a_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552024
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              13366
_shelx_hkl_checksum              368