Yttrium(III)-Containing Tungstoantimonate(III) Stabilized by Tetrahedral WO42-Capping Unit, [{Y(α-SbW9O31(OH)2)(CH3COO)(H2O)}3(WO4)]17-
Masooma Ibrahim; Sib Sankar Mal; Bassem S. Bassil; Abhishek Banerjee; Ulrich Kortz; Inorganic Chemistry 50 (2011) 956–960; doi:10.1021/ic102149c

data_4324373
_publ_contact_author_address
;
Jacobs University, School of Engineering and Science, 
P. O. Box 750 561, 28725 Bremen, Germany
;
_publ_contact_author_email       u.kortz@jacobs-university.de
_publ_contact_author_name        'Ulrich Kortz'
_publ_section_title
;
 Yttrium(III)-Containing Tungstoantimonate(III) Stabilized by Tetrahedral
 WO42-Capping Unit, [{Y(\a-SbW9O31(OH)2)(CH3COO)(H2O)}3(WO4)]17-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              956
_journal_page_last               960
_journal_paper_doi               10.1021/ic102149c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C6 H121 N Na16 O160 Sb3 W28 Y3'
_chemical_formula_weight         8915.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                   26.11(3)
_cell_length_b                   32.049(14)
_cell_length_c                   18.408(11)
_cell_measurement_temperature    173(2)
_cell_volume                     15404(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            255904
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    22.610
_exptl_absorpt_correction_T_max  0.2715
_exptl_absorpt_correction_T_min  0.0616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             15848
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.399
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                7682
_reflns_number_total             10856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102149c_si_002.cif
_cod_data_source_block           ds9
_cod_original_cell_volume        15406(20)
_cod_database_code               4324373