Cs(9)[(gamma-PW(10)O(36))(2)Ru(4)O(5)(OH)(H(2)O)(4)], a new all-inorganic, soluble catalyst for the efficient visible-light-driven oxidation of water.
Besson, Claire; Huang, Zhuangqun; Geletii, Yurii V; Lense, Sheri; Hardcastle, Kenneth I; Musaev, Djamaladdin G; Lian, Tianquan; Proust, Anna; Hill, Craig L; Chemical communications (Cambridge, England) 46 (2010) 2784–2786; doi:10.1039/b926064a

data_7105433
_publ_section_title
;
 Cs(9)[(gamma-PW(10)O(36))(2)Ru(4)O(5)(OH)(H(2)O)(4)], a new
 all-inorganic, soluble catalyst for the efficient visible-light-driven
 oxidation of water.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2784
_journal_page_last               2786
_journal_paper_doi               10.1039/b926064a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'Cs9 O98.90 P2 Ru4 W20'
_chemical_formula_sum            'Cs9 O98.9 P2 Ru4 W20'
_chemical_formula_weight         6921.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.056(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.452(7)
_cell_length_b                   41.66(3)
_cell_length_c                   20.378(12)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.31
_cell_volume                     9708(11)
_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      172(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            184349
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    27.663
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.1036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11889
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         8.223
_refine_diff_density_min         -4.748
_refine_diff_density_rms         0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         28330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+539.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                23106
_reflns_number_total             28330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926064a.txt
_cod_data_source_block           cb487s
_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        9709(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'Cs9 O98.90 P2 Ru4 W20'
_cod_database_code               7105433