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_7230005
_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
'(K +)10 [(Co 2+)4 2(H2 O) (W 6+)18 (V 5+)2 (O 2-)68]. 24(H2 O)'
_chemical_formula_sum            'Co4 H52 K10 O94 V2 W18'
_chemical_formula_weight         5594.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-28
_audit_creation_method
;
  Olex2 1.1-alpha
  (compiled Sep 28 2011 20:31:00, GUI svn.r3868)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3089(3)
_cell_length_b                   21.3544(5)
_cell_length_c                   15.6623(4)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.309
_cell_volume                     4113.46(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89273
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    26.684
_exptl_absorpt_correction_T_max  0.0208
_exptl_absorpt_correction_T_min  0.0005
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0995 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.0240.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0259P)^2^+33.5745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                8744
_reflns_number_total             9460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cp06786k2.cif
_cod_data_source_block           4122072
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122072.cif.

 Adding full bibliography for 7230005--7230006.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H52 Co4 K10 O94 V2 W18'
_cod_database_code               7230005