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_4319747
_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            'As4 Ba Ce4 Cl H65 Na16 O206 W40'
_chemical_formula_weight         12116.31
_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                85.477(2)
_cell_angle_beta                 68.241(2)
_cell_angle_gamma                84.033(2)
_cell_formula_units_Z            2
_cell_length_a                   21.101(3)
_cell_length_b                   21.339(3)
_cell_length_c                   26.127(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      096
_cell_volume                     10857(3)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1877
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            125402
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    22.848
_exptl_absorpt_correction_T_max  0.2628
_exptl_absorpt_correction_T_min  0.0855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10572
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.128
_refine_diff_density_min         -5.547
_refine_diff_density_rms         0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         52189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                27115
_reflns_number_total             52189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001233u_5.cif
_cod_data_source_block           BaCe4As4W40
_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_cell_volume        10856(2)
_cod_original_formula_sum        'H65 As4 Ba Ce4 Cl Na16 O206 W40'
_cod_database_code               4319747