Large Cluster Formation through Multiple Substitution with Lanthanide Cations (La, Ce, Nd, Sm, Eu, and Gd) of the Polyoxoanion [(B-α-AsO3W9O30)4(WO2)4]28-. Synthesis and Structural Characterization
Knut Wassermann; Michael T. Pope; Inorganic Chemistry 40 (2001) 2763–2768; doi:10.1021/ic001233u

data_4319744
_publ_section_title
;
 Large Cluster Formation through Multiple Substitution with Lanthanide
 Cations (La, Ce, Nd, Sm, Eu, and Gd) of the Polyoxoanion
 [(B-\a-AsO3W9O30)4(WO2)4]28-. Synthesis and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2763
_journal_page_last               2768
_journal_paper_doi               10.1021/ic001233u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'As8 Ce6 H282 Na40 O422 W80'
_chemical_formula_weight         24103.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.19
_cell_angle_beta                 86.783(1)
_cell_angle_gamma                65.394(1)
_cell_formula_units_Z            1
_cell_length_a                   20.7021(3)
_cell_length_b                   21.3722(1)
_cell_length_c                   26.9546(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.08
_cell_volume                     10410.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            115928
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.427
_exptl_absorpt_correction_T_max  0.1318
_exptl_absorpt_correction_T_min  0.0454
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-para
_exptl_crystal_F_000             10630
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.666
_refine_diff_density_min         -4.591
_refine_diff_density_rms         0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         48923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+628.1735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                35176
_reflns_number_total             48923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001233u_2.cif
_cod_data_source_block           Ce3As4W40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'H282 As8 Ce6 Na40 O422 W80'
_cod_database_code               4319744