Three polyoxometalates-based organic-inorganic hybrids decorated with Cu-terpyridine complexes exhibiting dual functional electro-catalytic behaviors.
Zhou, Wanli; Zheng, Yanping; Yuan, Gang; Peng, Jun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2598–2605; doi:10.1039/c8dt04945a

data_7048672
_publ_section_title
;
 Three polyoxometalates-based organic-inorganic hybrids decorated with
 Cu-terpyridine complexes exhibiting dual functional electro-catalytic
 behaviors.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2598
_journal_page_last               2605
_journal_paper_doi               10.1039/c8dt04945a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C45 H49 Cu3 N9 O70 P2 W18'
_chemical_formula_sum            'C45 H49 Cu3 N9 O70 P2 W18'
_chemical_formula_weight         5397.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-15 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5866(4)
_cell_length_b                   25.4564(5)
_cell_length_c                   22.0082(5)
_cell_measurement_reflns_used    33512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.799
_cell_volume                     9068.6(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.561
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9564
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         15875
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0312P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12289
_reflns_number_total             15875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04945a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7048671--7048673.cif.'
_cod_database_code               7048672
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19252