New compounds constructed from polyoxometalates and transition metal coordination complexes with lower positive charge
Wang, Yan; Peng, Yu; Xiao, Li-Na; Hu, Yang-Yang; Wang, La-Mei; Gao, Zhong-Min; Wang, Tie-Gang; Wu, Feng-Qing; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 14 (2012) 1049–; doi:10.1039/c1ce05633f

data_7206940
_publ_section_title
;
 New compounds constructed from polyoxometalates and transition metal
 coordination complexes with lower positive charge
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1049
_journal_paper_doi               10.1039/c1ce05633f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C80 H64 Cu4 N16 O40 Si W12'
_chemical_formula_weight         4377.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.489(12)
_cell_angle_beta                 79.829(9)
_cell_angle_gamma                79.841(12)
_cell_formula_units_Z            2
_cell_length_a                   13.4495(19)
_cell_length_b                   13.716(2)
_cell_length_c                   28.536(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5073.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            37305
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    14.461
_exptl_absorpt_correction_T_max  0.3257
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3986
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.048
_refine_diff_density_min         -3.263
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         25006
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                15030
_reflns_number_total             25006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05633f.txt
_cod_data_source_block           k_4
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7206940