Probing Edge Site Reactivity of Oxidic Cobalt Water Oxidation Catalysts.
Ullman, Andrew M.; Brodsky, Casey N.; Li, Nancy; Zheng, Shao-Liang; Nocera, Daniel G.; Journal of the American Chemical Society 138 (2016) 4229–; doi:10.1021/jacs.6b00762

data_4124944
_publ_section_title
;
 Probing Edge Site Reactivity of Oxidic Cobalt Water Oxidation Catalysts.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4229
_journal_paper_doi               10.1021/jacs.6b00762
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C160 H146 Cl11 Co10 N30 O102 P5'
_chemical_formula_weight         5255.16
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 105.046(5)
_cell_angle_gamma                90
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_cell_length_a                   13.602(4)
_cell_length_b                   34.516(11)
_cell_length_c                   24.963(8)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.871
_diffrn_reflns_theta_min         1.451
_exptl_absorpt_coefficient_mu    0.980
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             5328
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1904
_refine_ls_number_reflns         21997
_refine_ls_number_restraints     1649
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+53.7619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15685
_reflns_number_total             21997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00762_si_002.cif
_cod_data_source_block           zsl
_cod_depositor_comments
'Adding full bibliography for 4124943--4124944.cif.'
_cod_database_code               4124944
_shelxl_version_number           2014/6
_shelx_res_checksum              42340
_shelx_hkl_checksum              17438