1D and 2D polyoxometalate-based composite compounds. Synthesis and crystal structure of [{Ba(DMSO)5(H2O)}2(SiMo12O40)] and [{Ba(DMSO)3(H2O)3}{Ba(DMSO)5(H2O)}(GeMo12O40)]
Niu, Jing-yang; Wu, Qiang; Wang, Jing-ping; Journal of the Chemical Society, Dalton Transactions  (2002) 2512–; doi:10.1039/b201287c

data_7011547
_publ_section_title
;
 1D and 2D polyoxometalate-based composite compounds. Synthesis and
 crystal structure of [{Ba(DMSO)5(H2O)}2(SiMo12O40)] and
 [{Ba(DMSO)3(H2O)3}{Ba(DMSO)5(H2O)}(GeMo12O40)]
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2512
_journal_paper_doi               10.1039/b201287c
_journal_year                    2002
_chemical_formula_sum            'C20 H68 Ba2 Mo12 O54 S10 Si'
_chemical_formula_weight         2947.39
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.279(3)
_cell_length_b                   14.805(3)
_cell_length_c                   18.778(4)
_cell_measurement_reflns_used    210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.8
_cell_volume                     3967.0(14)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       Osillation
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.5163
_exptl_absorpt_correction_T_min  0.4494
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pramatic
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0431P)^2^+31.4225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5758
_reflns_number_total             6580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201287c.txt
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3967.2(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011547