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_1101221
_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         'C98 H200 K8 O126 Si2 Ti4 W20 '
_chemical_formula_sum            'C98 H200 K8 O126 Si2 Ti4 W20'
_chemical_formula_weight         7632.14
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.3280(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   45.4319(7)
_cell_length_b                   17.8884(4)
_cell_length_c                   15.8179(3)
_cell_measurement_temperature    296.1
_cell_volume                     12776.9(4)
_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    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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       59
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15078
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_exptl_absorpt_coefficient_mu    9.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
_exptl_crystal_F_000             7088.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         2.27
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   11.430
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9127
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                9072
_reflns_number_total             15078
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C98 H200 K8 O126 Si2 Ti4 W20 '
_cod_database_code               1101221