{Ta12}/{Ta16} Cluster-Containing Polytantalotungstates with Remarkable Photocatalytic H2 Evolution Activity
Shujun Li; Shumei Liu; Shuxia Liu; Yiwei Liu; Qun Tang; Zhan Shi; Shuxin Ouyang; Jinhua Ye; Journal of the American Chemical Society 134 (2012) 19716–19721; doi:10.1021/ja307484a

data_4118943
_publ_section_title
;
 {Ta12}/{Ta16} Cluster-Containing Polytantalotungstates with Remarkable
 Photocatalytic H2 Evolution Activity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19716
_journal_page_last               19721
_journal_paper_doi               10.1021/ja307484a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Cs10.5 H65.5 K4 O196 Si4 Ta16 W36'
_chemical_formula_weight         14379.5513
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 123.959(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   34.181(5)
_cell_length_b                   30.283(5)
_cell_length_c                   23.229(5)
_cell_measurement_temperature    293(2)
_cell_volume                     19943(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50386
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    31.501
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.690
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             24127.6
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         7.4
_refine_diff_density_min         -4.115
_refine_diff_density_rms         0.621
_refine_ls_extinction_coef       0.0000082(12)
_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   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         17539
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                9764
_reflns_number_total             17539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307484a_si_002_1.cif
_cod_data_source_block           4
_cod_original_formula_sum        'Cs10.5 H65.5 K4 O196 Si4 Ta16 W36 '
_cod_database_code               4118943