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_4333563
_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            'C8 H22 Cu3 Mo8 N16 O30'
_chemical_formula_weight         1780.56
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.636(2)
_cell_angle_beta                 100.8770(10)
_cell_angle_gamma                94.3770(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9318(8)
_cell_length_b                   11.1272(9)
_cell_length_c                   11.2538(10)
_cell_measurement_temperature    298(2)
_cell_volume                     965.17(15)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4749
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.74
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_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            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             845
_exptl_crystal_size_max          0.38
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0347P)^2^+0.2533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2929
_reflns_number_total             3331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018858_si_002_1.cif
_cod_data_source_block           111214d
_cod_original_cell_volume        965.17(14)
_cod_database_code               4333563