The palladium(II)-decorated 22-tungsto-2-bismuthate(III), [Pd3(H2O)9Bi2W22O76]8−
Bi, Li-Hua; Dickman, Michael H.; Kortz, Ulrich; CrystEngComm 11 (2009) 965–; doi:10.1039/b820888c

data_7200733
_publ_section_title
;
 The palladium(II)-decorated 22-tungsto-2-bismuthate(III),
 [Pd3(H2O)9Bi2W22O76]8&#x2212;
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              965
_journal_paper_doi               10.1039/b820888c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'Bi2 H62 Na5 O107 Pd4.5 W22'
_chemical_formula_weight         6830.7
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.610(7)
_cell_angle_beta                 98.928(7)
_cell_angle_gamma                109.550(6)
_cell_formula_units_Z            1
_cell_length_a                   12.8207(12)
_cell_length_b                   13.1305(14)
_cell_length_c                   17.407(2)
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      3.06
_cell_volume                     2501.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105660
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    29.605
_exptl_absorpt_correction_T_max  0.4911
_exptl_absorpt_correction_T_min  0.1783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2991
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.028
_refine_diff_density_max         4.311
_refine_diff_density_min         -3.142
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         12939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+19.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                9118
_reflns_number_total             12939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820888c.txt
_cod_data_source_block           bpd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H62 Bi2 Na5 O107 Pd4.5 W22'
_cod_database_code               7200733