Dicobalt-μ-oxo Polyoxometalate Compound, [(α2-P2W17O61Co)2O](14-): A Potent Species for Water Oxidation, C-H Bond Activation, and Oxygen Transfer.
Barats-Damatov, Delina; Shimon, Linda J. W.; Weiner, Lev; Schreiber, Roy E.; Jiménez-Lozano, Pablo; Poblet, Josep M.; de Graaf, Coen; Neumann, Ronny; Inorganic chemistry 53 (2014) 1779–1787; doi:10.1021/ic402962c

data_4337374
_publ_section_title
;
 Dicobalt-\m-oxo Polyoxometalate Compound, [(\a2-P2W17O61Co)2O](14-): A
 Potent Species for Water Oxidation, C-H Bond Activation, and Oxygen
 Transfer.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1779
_journal_page_last               1787
_journal_paper_doi               10.1021/ic402962c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'2(Co1.67 O123 P4 W34.33), 19(C4 H12 N), 11(O)'
_chemical_formula_sum            'C38 H114 Co1.67 K0 N9.5 O128.5 P4 W34.33'
_chemical_formula_weight         9294.56
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.306(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.517(6)
_cell_length_b                   29.404(6)
_cell_length_c                   26.160(8)
_cell_measurement_reflns_used    86029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.56
_cell_volume                     19582(8)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_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  0.1490
_diffrn_reflns_av_sigmaI/netI    0.2235
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86029
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    20.326
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.1505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    3.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             16328.6
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.776
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         28011
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                13303
_reflns_number_total             28011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402962c_si_002.cif
_cod_data_source_block           n426i-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 
;
_cod_original_cell_volume        19583(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38 H114 Co1.67 K0 N9.50 O128.50 P4 W34.33'
_cod_database_code               4337374