Efficient photocatalytic water oxidation catalyzed by polyoxometalate [Fe11(H2O)14(OH)2(W3O10)2(alpha-SbW9O33)6]^27-^ based on abundant metals
Xiaoqiang Du; Yong Ding; Fangyuan Song; Baochun Ma; Junwei Zhao; Jie Song; Chem.Commun. 51 (2015) 13925–; doi:10.1039/C5cc04551G

data_7117704
_publ_section_title
;
 Efficient photocatalytic water oxidation catalyzed by polyoxometalate
 [Fe11(H2O)14(OH)2(W3O10)2(alpha-SbW9O33)6]^27-^ based on abundant metals
;
_journal_name_full               Chem.Commun.
_journal_page_first              13925
_journal_paper_doi               10.1039/C5cc04551G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'Fe11 H78 Na27 O258 Sb6 W60'
_chemical_formula_weight         17203.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-22 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                60.828(4)
_cell_angle_beta                 74.889(3)
_cell_angle_gamma                72.982(3)
_cell_formula_units_Z            1
_cell_length_a                   17.5189(5)
_cell_length_b                   24.8676(10)
_cell_length_c                   25.0737(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9028.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    19.999
_exptl_crystal_density_diffrn    3.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7471
_refine_diff_density_max         6.857
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         31595
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0750
_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^)+(0.1110P)^2^+372.3446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                22911
_reflns_number_total             31595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04551g2.cif
_cod_data_source_block           0904_abs
_cod_original_cell_volume        9028.7(5)
_cod_original_formula_sum        'H78 Fe11 Na27 O258 Sb6 W60'
_cod_database_code               7117704