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_4331618
_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         'C20 H25 As Cu2 Mo3 N12 O12'
_chemical_formula_sum            'C20 H25 As Cu2 Mo3 N12 O12'
_chemical_formula_weight         1115.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.537(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3901(4)
_cell_length_b                   12.5772(4)
_cell_length_c                   21.7574(8)
_cell_measurement_reflns_used    7324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1296
_cell_measurement_theta_min      3.0076
_cell_volume                     3243.8(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12764
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.4992
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxiford Diffraciton, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2167
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                4826
_reflns_number_total             6373
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301257k_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3243.81(18)
_cod_database_code               4331618