First examples of hybrids based on polyoxometalates, metal halide clusters and organic ligands
Wang, La-Mei; Fan, Yong; Wang, Yan; Xiao, Li-Na; Hu, Yang-Yang; Peng, Yu; Wang, Tie-Gang; Gao, Zhong-Min; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing; Journal of Solid State Chemistry 191 (2012) 257–262; doi:10.1016/j.jssc.2012.03.033

data_1562986
_publ_section_title
;
 First examples of hybrids based on polyoxometalates, metal halide
 clusters and organic ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              257
_journal_page_last               262
_journal_paper_doi               10.1016/j.jssc.2012.03.033
_journal_volume                  191
_journal_year                    2012
_chemical_formula_sum            'C58 H41 Cd2 Cl2 N10 O40 P W12'
_chemical_formula_weight         4050.88
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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                85.52(3)
_cell_angle_beta                 80.98(3)
_cell_angle_gamma                76.13(3)
_cell_formula_units_Z            1
_cell_length_a                   11.567(2)
_cell_length_b                   12.931(3)
_cell_length_c                   13.907(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1992.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14687
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    17.941
_exptl_absorpt_correction_T_max  0.0854
_exptl_absorpt_correction_T_min  0.0559
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    3.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.746
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.311
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                7834
_reflns_number_total             11749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-191-257.cif
_cod_data_source_block           k2
_cod_original_cell_volume        1992.7(7)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1562986