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_4515300
_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_sum            'C60 H46 As2 Cu6 N42 O64 W18'
_chemical_formula_weight         6219.62
_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                   24.991(5)
_cell_length_b                   24.991(5)
_cell_length_c                   33.361(5)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.62
_cell_volume                     18044(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1407
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            32951
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    18.816
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16584.0
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.181
_refine_diff_density_min         -3.878
_refine_diff_density_rms         0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constro
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     2814
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                4272
_reflns_number_total             7678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b10447_si_003.cif
_cod_data_source_block           l
_cod_original_cell_volume        18044(9)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               4515300