Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water.
Qin, Jun-Sheng; Du, Dong-Ying; Guan, Wei; Bo, Xiang-Jie; Li, Ya-Fei; Guo, Li-Ping; Su, Zhong-Min; Wang, Yuan-Yuan; Lan, Ya-Qian; Zhou, Hong-Cai; Journal of the American Chemical Society 137 (2015) 7169–7177; doi:10.1021/jacs.5b02688

data_4123746
_publ_section_title
;
 Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active
 Electrocatalysts for Hydrogen Generation from Water.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7169
_journal_page_last               7177
_journal_paper_doi               10.1021/jacs.5b02688
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C84 H168 Mo12 N3 O66 P Zn4'
_chemical_formula_sum            'C84 H168 Mo12 N3 O66 P Zn4'
_chemical_formula_weight         3719.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            24
_cell_length_a                   48.9280(13)
_cell_length_b                   48.9280(13)
_cell_length_c                   48.9280(12)
_cell_measurement_temperature    293(2)
_cell_volume                     117131(5)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.1434
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            291899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             44640
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2090
_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^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                3299
_reflns_number_total             8620
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b02688_si_002.cif
_cod_data_source_block           NENU-500
_cod_depositor_comments
'Adding full bibliography for 4123745--4123747.cif.'
_cod_original_sg_symbol_Hall     -I4bd2c3
_cod_original_sg_symbol_H-M      Ia-3d
_cod_database_code               4123746