Facile assembly of an efficient CoOx water oxidation electrocatalyst from Co-containing polyoxotitanate nanocages
Yi-Hsuan Lai; Chia-Yu Lin; Yaokang Lv; Timothy King; Alexander Steiner; Nicoleta Muresan; LiHua Gan; Dominic Wright; Erwin Reisner; Chem. Commun. 49 (2013) 4331–; doi:10.1039/c2cc34934e

data_7109186
_publ_section_title
;
 Facile assembly of an efficient CoOx water oxidation electrocatalyst from
 Co-containing polyoxotitanate nanocages
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              4331
_journal_paper_doi               10.1039/c2cc34934e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C51 H119 Co I O31 Ti11, (C3 H8 O)0.5'
_chemical_formula_sum            'C52.5 H123 Co I O31.5 Ti11'
_chemical_formula_weight         1971.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 90.191(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.917(6)
_cell_length_b                   13.821(5)
_cell_length_c                   20.851(8)
_cell_volume                     4299(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_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  0.1267
_diffrn_reflns_av_sigmaI/netI    0.3095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19194
_diffrn_reflns_theta_full        20.85
_diffrn_reflns_theta_max         20.85
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7985
_refine_ls_number_restraints     1450
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                3947
_reflns_number_total             7985
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7109185
_cod_data_source_file            c2cc34934e_1_2.txt
_cod_data_source_block           dom3pn
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C52.50 H123 Co I O31.50 Ti11'
_cod_database_code               7109186