A molecular structural analog of proposed dinuclear active sites in cobalt-based water oxidation catalysts
Timothy C. Davenport; Hyun S. Ahn; Micah S. Ziegler; T. Don Tilley; Chem.Commun. 50 (2014) 6326–; doi:10.1039/C3CC46865H

data_7113952
_publ_section_title
;
 A molecular structural analog of proposed dinuclear active sites in
 cobalt-based water oxidation catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              6326
_journal_paper_doi               10.1039/C3CC46865H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C60 H44 Co4 F4 N12 O8 P 5+, 5(N O3 1-), C2 H3 N, 7(H2 O)'
_chemical_formula_sum            'C62 H61 Co4 F4 N18 O30 P'
_chemical_formula_weight         1880.96
_chemical_name_common            '[(Co2(OH)2(DPFN))2(k2,k2-PO4)][NO3]5'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 112.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5997(17)
_cell_length_b                   12.8750(14)
_cell_length_c                   18.2563(19)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.41
_cell_volume                     3612.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-I 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1385P)^2^+12.1359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                5416
_reflns_number_total             6842
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc46865h2.cif
_cod_data_source_block           '[(Co2(OH)2(DPFN))2(k2,k2-PO4)][NO3]5'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7113952