Novel polyoxometalate-phosphazene aggregates and their use as catalysts for biphasic oxidations with hydrogen peroxide
Michael Craven; Rana Yahya; Elena Kozhevnikova; Ramamoorthy Boomishankar; Craig M. Robertson; Alexander Steiner; Ivan Kozhevnikov; Chem.Commun. 49 (2013) 349–; doi:10.1039/c2cc36793a

data_7108730
_publ_section_title
;
 Novel polyoxometalate-phosphazene aggregates and their use as catalysts
 for biphasic oxidations with hydrogen peroxide
;
_journal_name_full               Chem.Commun.
_journal_page_first              349
_journal_paper_doi               10.1039/c2cc36793a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'(C24 H61.5 N9 P3 1.5+)2, P W12 O40 3+, CH4O, 3(H2 O)'
_chemical_formula_sum            'C49 H133 N18 O44 P7 W12'
_chemical_formula_weight         4101.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                83.566(2)
_cell_angle_beta                 82.709(2)
_cell_angle_gamma                71.195(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9608(15)
_cell_length_b                   12.2067(15)
_cell_length_c                   19.129(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2614.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22675
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    13.328
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.982
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         9188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                7437
_reflns_number_total             9188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36793a.txt
_cod_data_source_block           iBuPW
_cod_original_cell_volume        2614.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108730