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_1561299
_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 H40 Cu4 Mo12 N20 O42 P'
_chemical_formula_sum            'C44 H40 Cu4 Mo12 N20 O42 P'
_chemical_formula_weight         2957.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                109.786(5)
_cell_angle_beta                 107.707(5)
_cell_angle_gamma                102.402(5)
_cell_formula_units_Z            1
_cell_length_a                   10.968(5)
_cell_length_b                   13.855(5)
_cell_length_c                   14.531(5)
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.282
_cell_measurement_theta_min      3.016
_cell_volume                     1850.8(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13182
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1415
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+3.3348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6041
_reflns_number_total             8450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc2.CIF
_cod_data_source_block           3
_cod_database_code               1561299
_shelx_res_checksum              44989
_shelx_hkl_checksum              26787