Cu-containing Keggin-type polyoxometalates-based organic-inorganic hybrids with double electro-catalytic behaviors
Zhou, Wanli; Zheng, Yanping; Peng, Jun; Journal of Solid State Chemistry 258 (2018) 786–791; doi:10.1016/j.jssc.2017.12.016

data_1561298
_publ_section_title
;
 Cu-containing Keggin-type polyoxometalates-based organic-inorganic
 hybrids with double electro-catalytic behaviors
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              786
_journal_page_last               791
_journal_paper_doi               10.1016/j.jssc.2017.12.016
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C44 H36 Cu4 N20 O42 Si W12'
_chemical_formula_sum            'C44 H40 Cu4 N20 O42 Si W12'
_chemical_formula_weight         4009.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                110.157(5)
_cell_angle_beta                 107.563(5)
_cell_angle_gamma                102.181(5)
_cell_formula_units_Z            1
_cell_length_a                   10.987(5)
_cell_length_b                   13.845(5)
_cell_length_c                   14.621(5)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.80
_cell_volume                     1863.2(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    19.672
_exptl_absorpt_correction_T_max  0.003
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+10.9511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                5228
_reflns_number_total             6553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc2.CIF
_cod_data_source_block           2
_cod_database_code               1561298