Synthesis, Structural Characterization, and Catalytic Performance of Dititanium-Substituted γ-Keggin Silicotungstate
Goto, Yuya; Kamata, Keigo; Yamaguchi, Kazuya; Uehara, Kazuhiro; Hikichi, Shiro; Mizuno, Noritaka; Inorganic Chemistry 45 (2006) 2347–2356; doi:10.1021/ic052179q

data_1101220
_publ_section_title
;
 Synthesis, Structural Characterization, and Catalytic Performance of
 Dititanium-Substituted \g-Keggin Silicotungstate
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2347
_journal_page_last               2356
_journal_paper_doi               10.1021/ic052179q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C100 H212 K8 O128 S2 Si2 Ti4 W20 '
_chemical_formula_sum            'C100 H212 K8 O128 S2 Si2 Ti4 W20'
_chemical_formula_weight         7764.38
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   33.2107(3)
_cell_length_b                   35.4445(4)
_cell_length_c                   85.0187(8)
_cell_measurement_temperature    296.1
_cell_volume                     100078.6(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29407
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_exptl_absorpt_coefficient_mu    9.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
_exptl_crystal_F_000             57856.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         3.50
_refine_diff_density_min         -2.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   8.293
_refine_ls_number_parameters     696
_refine_ls_number_reflns         18443
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          1.0102
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                18331
_reflns_number_total             29407
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C100 H212 K8 O128 S2 Si2 Ti4 W20 '
_cod_database_code               1101220