Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation catalysts revealed by 2p3d resonant inelastic X-ray scattering.
Liu, Boyang; Glass, Elliot N.; Wang, Ru-Pan; Cui, Yi-Tao; Harada, Yoshihisa; Huang, Di-Jing; Schuppler, Stefan; Hill, Craig L.; de Groot, Frank M. F.; Physical chemistry chemical physics : PCCP 20 (2018) 4554–4562; doi:10.1039/c7cp06786k

data_7230006
_publ_section_title
;
 Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation
 catalysts revealed by 2p3d resonant inelastic X-ray scattering.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4554
_journal_page_last               4562
_journal_paper_doi               10.1039/c7cp06786k
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Co4 O70 P2 W18, Na10, 19(H2 0)'
_chemical_formula_sum            'Co4 H20 Na10 O108 P2 W18'
_chemical_formula_weight         5564.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.135(2)
_cell_angle_beta                 73.672(2)
_cell_angle_gamma                73.251(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4798(2)
_cell_length_b                   13.2770(3)
_cell_length_c                   18.2209(4)
_cell_measurement_reflns_used    93545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.10
_cell_volume                     2461.78(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 540 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1638
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69901
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.10
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    21.786
_exptl_absorpt_correction_T_max  0.1353
_exptl_absorpt_correction_T_min  0.0376
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.140
_refine_diff_density_max         6.352
_refine_diff_density_min         -5.573
_refine_diff_density_rms         0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         13066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1211
_reflns_d_resolution_high        0.733
_reflns_d_resolution_low         9.676
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                10778
_reflns_number_total             13066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cp06786k1.cif
_cod_data_source_block           7110150
_cod_depositor_comments
'Adding full bibliography for 7230005--7230006.cif.'
_cod_original_cell_volume        2461.78(9)
_cod_database_code               7230006