A nickel containing polyoxometalate water oxidation catalyst.
Zhu, Guibo; Glass, Elliot N.; Zhao, Chongchao; Lv, Hongjin; Vickers, James W.; Geletii, Yurii V.; Musaev, Djamaladdin G.; Song, Jie; Hill, Craig L.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13043–13049; doi:10.1039/c2dt30331k

data_7020114
_publ_section_title
;
 A nickel containing polyoxometalate water oxidation catalyst.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13043
_journal_page_last               13049
_journal_paper_doi               10.1039/c2dt30331k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'K10 Ni5 O88 Si2 W18'
_chemical_formula_sum            'K10 Ni5 O88 Si2 W18'
_chemical_formula_weight         5458.03
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.624(3)
_cell_angle_beta                 76.583(3)
_cell_angle_gamma                75.041(2)
_cell_formula_units_Z            2
_cell_length_a                   13.320(2)
_cell_length_b                   15.860(3)
_cell_length_c                   23.521(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.33
_cell_volume                     4556.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69370
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.210
_exptl_absorpt_correction_T_max  0.2746
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
A numerical absorption correction was applied by SADABS.
Faces of crystal were indexed.
Linear absorption coefficient set to ~21 mm-1.
Rint was 0.1550 before correction and 0.0949 after correction.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4788
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.676
_refine_diff_density_min         -2.993
_refine_diff_density_rms         0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         19331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0712P)^2^+132.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                13033
_reflns_number_total             19331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30331k.txt
_cod_data_source_block           eg_1_46c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4557.0(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020114