Two Novel Polyoxometalate-Encapsulated Metal-Organic Nanotube Frameworks as Stable and Highly Efficient Electrocatalysts for Hydrogen Evolution Reaction.
Zhang, Li; Li, Shaobin; Gómez-García, Carlos J; Ma, Huiyuan; Zhang, Chunjing; Pang, Haijun; Li, Bonan; ACS applied materials & interfaces 10 (2018) 31498–31504; doi:10.1021/acsami.8b10447

data_4515299
_publ_section_title
;
 Two Novel Polyoxometalate-Encapsulated Metal-Organic Nanotube Frameworks
 as Stable and Highly Efficient Electrocatalysts for Hydrogen Evolution
 Reaction.
;
_journal_issue                   37
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              31498
_journal_page_last               31504
_journal_paper_doi               10.1021/acsami.8b10447
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C60 H46 Cu6 N42 O64 P2 W18'
_chemical_formula_sum            'C60 H46 Cu6 N42 O64 P2 W18'
_chemical_formula_weight         6131.72
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   25.000(5)
_cell_length_b                   25.000(5)
_cell_length_c                   33.342(5)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.45
_cell_volume                     18047(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35888
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    18.294
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16368.0
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.283
_refine_diff_density_min         -3.746
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constro
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1167.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                6842
_reflns_number_total             8770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b10447_si_002.cif
_cod_data_source_block           l
_cod_original_cell_volume        18047(9)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               4515299