Octamolybdate-Based Metal-Organic Framework with Unsaturated Coordinated Metal Center As Electrocatalyst for Generating Hydrogen from Water
Yun Gong; Tao Wu; Peng Gang Jiang; Jian Hua Lin; Yong Xi Yang; Inorganic Chemistry 52 (2013) 777–784; doi:10.1021/ic3018858

data_4333564
_publ_contact_author_address
;
 Department of Chemistry 
 College of Chemistry and Chemical Engineering
 Chongqing University
 Chongqing, 400030
 P. R. China
;
_publ_contact_author_email       jhlin@cqu.edu.cn
_publ_contact_author_fax         +86-023-65102316
_publ_contact_author_name        'Prof. Jianhua Lin'
_publ_contact_author_phone       +86-023-65102316
_publ_section_title
;
 Octamolybdate-Based Metal-Organic Framework with Unsaturated Coordinated
 Metal Center As Electrocatalyst for Generating Hydrogen from Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              777
_journal_page_last               784
_journal_paper_doi               10.1021/ic3018858
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C10 H22 Ag4 Mo8 N10 O27'
_chemical_formula_weight         1913.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.6310(10)
_cell_angle_beta                 82.335(2)
_cell_angle_gamma                69.8860(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0715(11)
_cell_length_b                   12.3855(13)
_cell_length_c                   14.7951(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1842.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8904
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    4.801
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.599
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1245P)^2^+32.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                4544
_reflns_number_total             6287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018858_si_002_2.cif
_cod_data_source_block           111215c
_cod_database_code               4333564