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_4329558
_publ_contact_author_address
;
Department of Applied Chemistry, School of Engineering
The University of Tokyo
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         (+)81-3-5841-7220
_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_sum            'C112 H0 Gd2 N8 O80 Si2 W20'
_chemical_formula_weight         6784.88
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6711(2)
_cell_length_b                   24.3722(2)
_cell_length_c                   28.6457(2)
_cell_measurement_temperature    153(2)
_cell_volume                     17922.5(2)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    0.0268
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24909
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    13.598
_exptl_absorpt_correction_T_max  0.2519
_exptl_absorpt_correction_T_min  0.2349
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             12016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.696
_refine_diff_density_min         -3.653
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         24909
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0641P)^2^+281.2288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                20781
_reflns_number_total             24909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008365_si_001_3.cif
_cod_data_source_block           Gd
_cod_database_code               4329558