Four New Three-Dimensional Polyoxometalate-Based Metal-Organic Frameworks Constructed From [Mo6O18(O3AsPh)2]4- Polyoxoanions and Copper(I)-Organic Fragments: Syntheses, Structures, Electrochemistry, and Photocatalysis Properties
Bo Liu; Jin Yang; Guo-Cheng Yang; Jian-Fang Ma; Inorganic Chemistry 52 (2013) 84–94; doi:10.1021/ic301257k

data_4331622
_publ_contact_author_address
;
Key Lab of Polyoxometalate Science
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_phone       +86-431-85098620
_publ_section_title
;
 Four New Three-Dimensional Polyoxometalate-Based Metal-Organic Frameworks
 Constructed From [Mo6O18(O3AsPh)2]4- Polyoxoanions and Copper(I)-Organic
 Fragments: Syntheses, Structures, Electrochemistry, and Photocatalysis
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              84
_journal_page_last               94
_journal_paper_doi               10.1021/ic301257k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H33 As Cu2 Mo3 N12 O12'
_chemical_formula_sum            'C24 H33 As Cu2 Mo3 N12 O12'
_chemical_formula_weight         1171.44
_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                82.996(2)
_cell_angle_beta                 82.647(2)
_cell_angle_gamma                85.451(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4894(3)
_cell_length_b                   13.0862(3)
_cell_length_c                   13.1470(3)
_cell_measurement_reflns_used    6608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1224
_cell_measurement_theta_min      3.1371
_cell_volume                     1941.72(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13449
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.6201
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                5025
_reflns_number_total             7617
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301257k_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4331622