An efficient recyclable peroxometalate-based polymer-immobilised ionic liquid phase (PIILP) catalyst for hydrogen peroxide-mediated oxidation
Doherty, Simon; Knight, Julian G.; Ellison, Jack R.; Weekes, David; Harrington, Ross W.; Hardacre, Christopher; Manyar, Haresh; Green Chemistry 14 (2012) 925–; doi:10.1039/c2gc16679h

data_7207697
_publ_section_title
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 An efficient recyclable peroxometalate-based polymer-immobilised ionic
 liquid phase (PIILP) catalyst for hydrogen peroxide-mediated oxidation
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              925
_journal_paper_doi               10.1039/c2gc16679h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2 C20 H28 N +, 2 Br -, H2 O'
_chemical_formula_sum            'C40 H58 Br2 N2 O'
_chemical_formula_weight         742.70
_chemical_name_systematic
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?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.337(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8140(5)
_cell_length_b                   21.2181(11)
_cell_length_c                   14.6684(6)
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7547
_cell_measurement_theta_min      2.7837
_cell_volume                     3661.0(3)
_computing_cell_refinement
;
'Thu Jan 20 13:13:06 2011'
;
_computing_data_collection
;
'Thu Jan 20 13:13:06 2011'
;
_computing_data_reduction
;
'Thu Jan 20 13:13:06 2011'
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Thu Jan 20 13:13:06 2011'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0624P)^2^+11.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                4646
_reflns_number_total             7010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2gc16679h.txt
_cod_data_source_block           sd304_compound4
_cod_database_code               7207697