Water oxidation catalyzed by a new tetracobalt-substituted polyoxometalate complex: [{Co(4)(μ-OH)(H(2)O)(3)}(Si(2)W(19)O(70))](11-).
Zhu, Guibo; Geletii, Yurii V.; Kögerler, Paul; Schilder, Helmut; Song, Jie; Lense, Sheri; Zhao, Chongchao; Hardcastle, Kenneth I.; Musaev, Djamaladdin G.; Hill, Craig L.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2084–2090; doi:10.1039/c1dt11211b

data_7017592
_publ_section_title
;
 Water oxidation catalyzed by a new tetracobalt-substituted
 polyoxometalate complex:
 [{Co(4)(\m-OH)(H(2)O)(3)}(Si(2)W(19)O(70))](11-).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2084
_journal_page_last               2090
_journal_paper_doi               10.1039/c1dt11211b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'Co2 O66 Si2 W18 (H2O)7, K10, Na1, (H2O)25'
_chemical_formula_sum            'Co2 H64 K10 Na O98 Si2 W18'
_chemical_formula_weight         5237.33
_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   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.974(3)
_cell_angle_beta                 79.207(4)
_cell_angle_gamma                86.471(4)
_cell_formula_units_Z            2
_cell_length_a                   14.632(4)
_cell_length_b                   18.179(4)
_cell_length_c                   18.284(4)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      2.26
_cell_volume                     4362.9(18)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74967
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    24.607
_exptl_absorpt_correction_T_max  0.1122
_exptl_absorpt_correction_T_min  0.0533
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4570
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         7.293
_refine_diff_density_min         -6.896
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       0.000056(8)
_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   1.026
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         20765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+173.3342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                17077
_reflns_number_total             20765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11211b.txt
_cod_data_source_block           Co2Si2W18
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4362.8(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017592