Synthesis and oxidation catalysis of a Ti-substituted phosphotungstate, and identification of the active oxygen species
Takahashi, Eri; Kamata, Keigo; Kikukawa, Yuji; Sato, Sota; Suzuki, Kosuke; Yamaguchi, Kazuya; Mizuno, Noritaka; Catal. Sci. Technol. 5 (2015) 4778–; doi:10.1039/C5CY01031D

data_1529375
_publ_section_title
;
 Synthesis and oxidation catalysis of a Ti-substituted phosphotungstate,
 and identification of the active oxygen species
;
_journal_issue                   10
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4778
_journal_paper_doi               10.1039/C5CY01031D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C104 N6 O82 P2 Ti4 W20'
_chemical_formula_weight         6575.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7383(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.11120(10)
_cell_length_b                   15.27010(10)
_cell_length_c                   27.7104(2)
_cell_measurement_temperature    123(2)
_cell_volume                     9260.94(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25598
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    12.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.920
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         25598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+100.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                22558
_reflns_number_total             25598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01031d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1529375--1529376.cif.'
_cod_original_cell_volume        9260.96(10)
_cod_database_code               1529375