Strategic Design and Refinement of Lewis Acid-Base Catalysis by Rare-Earth-Metal-Containing Polyoxometalates
Kosuke Suzuki; Midori Sugawa; Yuji Kikukawa; Keigo Kamata; Kazuya Yamaguchi; Noritaka Mizuno; Inorganic Chemistry 51 (2012) 6953–6961; doi:10.1021/ic3008365

data_4329561
_publ_contact_author_address
;
Department of Applied Chemistry, School of Engineering, 
the University of Tokyo
7-3-1 Hongo, Bunkyoku, 
Tokyo, JAPAN 
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7270
_publ_contact_author_name        'Noritaka Mizuno'
_publ_contact_author_phone       +81-3-5841-7272
_publ_section_title
;
 Strategic Design and Refinement of Lewis Acid-Base Catalysis by
 Rare-Earth-Metal-Containing Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6953
_journal_page_last               6961
_journal_paper_doi               10.1021/ic3008365
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C112 N8 O80 Si2 W20 Y2'
_chemical_formula_sum            'C112 N8 O80 Si2 W20 Y2'
_chemical_formula_weight         6648.2
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2011-11-16T21:12:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.22340(10)
_cell_length_b                   28.79530(10)
_cell_length_c                   25.64680(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     17889.16(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24924
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    13.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_description       prism
_exptl_crystal_F_000             11816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.513
_refine_diff_density_min         -4.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         24924
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+202.9999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                21588
_reflns_number_total             24924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008365_si_001_6.cif
_cod_data_source_block           Y
_cod_database_code               4329561