Three novel supramolecular hybrid compounds based on keggin polytungstates
Xiao, Li-Na; Wang, Yan; Pan, Cheng-Ling; Xu, Jia-Ning; Wang, Tie-Gang; Ding, Hong; Gao, Zhong-Min; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 13 (2011) 4878–; doi:10.1039/c0ce00897d

data_7206149
_publ_section_title
;
 Three novel supramolecular hybrid compounds based on keggin
 polytungstates
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4878
_journal_paper_doi               10.1039/c0ce00897d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C144 H100 B Cl4 Cu9 N24 O42 W12'
_chemical_formula_weight         5769.12
_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                74.792(5)
_cell_angle_beta                 74.347(5)
_cell_angle_gamma                66.220(5)
_cell_formula_units_Z            1
_cell_length_a                   15.092(5)
_cell_length_b                   15.819(5)
_cell_length_c                   17.992(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3727(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20712
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    10.627
_exptl_absorpt_correction_T_max  0.1764
_exptl_absorpt_correction_T_min  0.1273
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2689
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         8.785
_refine_diff_density_min         -7.111
_refine_diff_density_rms         0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         14944
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2554
_refine_ls_wR_factor_ref         0.2807
_reflns_number_gt                9447
_reflns_number_total             14944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00897d.txt
_cod_data_source_block           k-3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7206149