Influence of Pb element on the catalytic properties of {P<sub>4</sub>Mo<sub>6</sub>}-polyoxometalate for redox reactions.
Han, Zhangang; Xin, Xing; Zheng, Ran; Yu, Haitao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3356–3365; doi:10.1039/c7dt04772j

data_7045417
_publ_section_title
;
 Influence of Pb element on the catalytic properties of
 {P<sub>4</sub>Mo<sub>6</sub>}-polyoxometalate for redox reactions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3356
_journal_page_last               3365
_journal_paper_doi               10.1039/c7dt04772j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C39 H98 Co4 Mo24 N6 O134 P16 Pb2'
_chemical_formula_weight         6243.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.2490(6)
_cell_length_b                   21.8374(6)
_cell_length_c                   16.6022(5)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1538
_cell_measurement_theta_min      3.2459
_cell_volume                     8010.5(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14523
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.252
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       block
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.000053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+108.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6270
_reflns_number_total             7045
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Co
_cod_depositor_comments
'Adding full bibliography for 7045414--7045417.cif.'
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