Synthesis and Characterization of 8-Yttrium(III)-Containing 81-Tungsto-8-Arsenate(III), [Y8(CH3COO)(H2O)18(As2W19O68)4(W2O6)2(WO4)]43−
Ibrahim, Masooma; Bassil, Bassem; Kortz, Ulrich; Inorganics 3 (2015) 267–; doi:10.3390/inorganics3020267

data_1520766
_publ_section_title
;
 Synthesis and Characterization of 8-Yttrium(III)-Containing
 81-Tungsto-8-Arsenate(III),
 [Y8(CH3COO)(H2O)18(As2W19O68)4(W2O6)2(WO4)]43&#x2212;
;
_journal_issue                   2
_journal_name_full               Inorganics
_journal_page_first              267
_journal_paper_doi               10.3390/inorganics3020267
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C2 H499 As8 Cs8.5 Na34.5 O538 W81 Y8'
_chemical_formula_weight         27260.36
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                94.1720(10)
_cell_angle_beta                 107.5370(10)
_cell_angle_gamma                90.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   21.7759(5)
_cell_length_b                   32.0368(7)
_cell_length_c                   33.0799(8)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.35
_cell_volume                     21934.4(9)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.791
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.791
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            651748
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_min         3.406
_exptl_absorpt_coefficient_mu    23.661
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.1664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.127
_exptl_crystal_description       block
_exptl_crystal_F_000             24464
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.4309
_exptl_transmission_factor_min   0.1664
_refine_diff_density_max         5.239
_refine_diff_density_min         -5.002
_refine_diff_density_rms         0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2552
_refine_ls_number_reflns         62815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                49552
_reflns_number_total             62815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s1.cif
_cod_data_source_block           try
_cod_original_formula_sum        'C2 H499 As8 Cs8.50 Na34.50 O538 W81 Y8'
_cod_database_code               1520766
_shelx_estimated_absorpt_t_min   0.1664
_shelx_estimated_absorpt_t_max   0.4309
_shelxl_version_number           2014-3