A Novel Sandwich-Type Polyoxometalate Compound: K11H[Sn4(SiW9O34)2]*25H2O with Visible Light Photocatalytic H2 Evolution Activity
Zhenyu Zhang; Qipu Lin; Shou-Tian Zheng; Xianhui Bu; Pingyun Feng; Chem.Commun. 47 (2011) 3918–; doi:10.1039/c0cc04697c

data_7106136
_publ_section_title
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 A Novel Sandwich-Type Polyoxometalate Compound: K11H[Sn4(SiW9O34)2]*25H2O
 with Visible Light Photocatalytic H2 Evolution Activity
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_journal_name_full               Chem.Commun.
_journal_page_first              3918
_journal_paper_doi               10.1039/c0cc04697c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'O136 Si4 Sn8 W36, O4, 48(O), 22(K)'
_chemical_formula_sum            'K22 O188 Si4 Sn8 W36'
_chemical_formula_weight         11548.48
_chemical_name_common            Tin-tungstosilicate
_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                100.093(2)
_cell_angle_beta                 90.703(2)
_cell_angle_gamma                101.961(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6358(16)
_cell_length_b                   16.0530(18)
_cell_length_c                   20.741(2)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      2.18
_cell_volume                     4367.2(8)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47458
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    25.392
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5042
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         7.084
_refine_diff_density_min         -5.899
_refine_diff_density_rms         0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         21615
_refine_ls_number_restraints     1127
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                16067
_reflns_number_total             21615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc04697c.txt
_cod_data_source_block           a
_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_sg_symbol_H-M      P-1
_cod_database_code               7106136