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_4123747
_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         'C63 H118 Mo12 N3 O46 P Zn4'
_chemical_formula_sum            'C63 H118 Mo12 N3 O46 P Zn4'
_chemical_formula_weight         3097.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.8600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8818(13)
_cell_length_b                   27.4017(13)
_cell_length_c                   26.7889(12)
_cell_measurement_temperature    296(2)
_cell_volume                     20492.0(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_laue_measured_fraction_full 0.976
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53295
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    2.428
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       block
_exptl_crystal_F_000             12168
_refine_diff_density_max         2.435
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         18105
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+197.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14106
_reflns_number_total             18105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b02688_si_002.cif
_cod_data_source_block           NENU-501
_cod_depositor_comments
'Adding full bibliography for 4123745--4123747.cif.'
_cod_original_cell_volume        20491.9(16)
_cod_database_code               4123747
_shelxl_version_number           2014-3
_shelx_res_checksum              44552
_shelx_hkl_checksum              23615