Heptanuclear Co(II)5Co(III)2 Cluster as Efficient Water Oxidation Catalyst.
Xu, Jia-Heng; Guo, Ling-Yu; Su, Hai-Feng; Gao, Xiang; Wu, Xiao-Fan; Wang, Wen-Guang; Tung, Chen-Ho; Sun, Di; Inorganic chemistry 56 (2017) 1591–1598; doi:10.1021/acs.inorgchem.6b02698

data_4345060
_publ_section_title
;
 Heptanuclear Co(II)5Co(III)2 Cluster as Efficient Water Oxidation
 Catalyst.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1591
_journal_page_last               1598
_journal_paper_doi               10.1021/acs.inorgchem.6b02698
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C32 H66 Cl4 Co7 N16 O28'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 116.1675(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.723(2)
_cell_length_b                   23.448(4)
_cell_length_c                   12.930(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3189.9(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0300
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    2.032
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+11.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1702
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_reflns_number_gt                4387
_reflns_number_total             5583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02698_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 4345060.cif.'
_cod_original_cell_volume        3189.8(10)
_cod_database_code               4345060
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              15213
_shelx_hkl_checksum              93262