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_7036061
_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         'C18 H17 Mo N O5'
_chemical_formula_sum            'C18 H17 Mo N O5'
_chemical_formula_weight         423.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.622(1)
_cell_angle_beta                 99.297(1)
_cell_angle_gamma                111.590(1)
_cell_formula_units_Z            2
_cell_length_a                   7.0807(1)
_cell_length_b                   9.4110(1)
_cell_length_c                   14.0768(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.4389
_cell_measurement_theta_min      2.3484
_cell_volume                     853.04(2)
_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  '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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed-tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24703
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+0.6632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                3020
_reflns_number_total             3145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt01340b2.cif
_cod_data_source_block           MoO2(acac)(PhNC-PhO)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036061--7036062.cif.
;
_cod_database_code               7036061