An unprecedented [MoIV3O4]-incorporated polyoxometalate concomitant with MoO2 nucleophilic addition
Wei-Peng Chen; Rui-Li Sang; Yi Wang; Li Xu; Chem.Commun. 49 (2013) 5883–; doi:10.1039/c3cc41954a

data_7109396
_publ_section_title
;
 An unprecedented [MoIV3O4]-incorporated polyoxometalate concomitant with
 MoO2 nucleophilic addition
;
_journal_name_full               Chem.Commun.
_journal_page_first              5883
_journal_paper_doi               10.1039/c3cc41954a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C45 H55 Mo13 N9 O38'
_chemical_formula_weight         2577.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.853(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.980(5)
_cell_length_b                   17.0154(12)
_cell_length_c                   23.447(3)
_cell_measurement_reflns_used    17943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4083
_cell_measurement_theta_min      2.1120
_cell_volume                     16128(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18065
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.664
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.396
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         17208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.396
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                14727
_reflns_number_total             17208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41954a-1.cif
_cod_data_source_block           '[H4Mo7O36py6]H2py3'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7109396