Immobilisation of a molecular epoxidation catalyst on UiO-66 and -67: the effect of pore size on catalyst activity and recycling.
Kaposi, Marlene; Cokoja, Mirza; Hutterer, Christine H.; Hauser, Simone A.; Kaposi, Tobias; Klappenberger, Florian; Pöthig, Alexander; Barth, Johannes V.; Herrmann, Wolfgang A.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15976–15983; doi:10.1039/c5dt01340b

data_7036062
_publ_section_title
;
 Immobilisation of a molecular epoxidation catalyst on UiO-66 and -67: the
 effect of pore size on catalyst activity and recycling.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15976
_journal_page_last               15983
_journal_paper_doi               10.1039/c5dt01340b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C168 O64 Zr12, 12(N)'
_chemical_formula_sum            'C42 H24 N3 O16 Zr3'
_chemical_formula_weight         1100.32
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7882(6)
_cell_length_b                   26.7882(6)
_cell_length_c                   26.7882(6)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.3676
_cell_measurement_theta_min      2.5217
_cell_volume                     19223.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            160563
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.760
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         951
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0748P)^2^+135.5197P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                914
_reflns_number_total             951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01340b2.cif
_cod_data_source_block           UiO-67-NH2
_cod_depositor_comments
'Adding full bibliography for 7036061--7036062.cif.'
_cod_original_cell_volume        19223.4(13)
_cod_database_code               7036062
_shelxl_version_number           2014-1
_shelx_res_checksum              72992
_shelx_fab_checksum              33137