The design, syntheses and characterization of a series of hybrids based on polyoxometalates and metal complexes
Wang, La-Mei; Wang, Yan; Fan, Yong; Xiao, Li-Na; Hu, Yang-Yang; Gao, Zhong-Min; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 16 (2014) 430–; doi:10.1039/c3ce41611a

data_7213774
_publ_section_title
;
 The design, syntheses and characterization of a series of hybrids based
 on polyoxometalates and metal complexes
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              430
_journal_paper_doi               10.1039/c3ce41611a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H46 Cu4 Mo12 N10 O45 P V2'
_chemical_formula_weight         3069.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.293(5)
_cell_length_b                   10.896(2)
_cell_length_c                   29.975(6)
_cell_measurement_temperature    296(2)
_cell_volume                     7934(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45196
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.5001
_exptl_absorpt_correction_T_min  0.4076
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5876
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.358
_refine_diff_density_min         -4.144
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+53.8344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                5968
_reflns_number_total             9355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41611a.txt
_cod_data_source_block           k_2
_cod_database_code               7213774