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_7206148
_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 H104 Cl4 Cu9 N24 O44 P W12'
_chemical_formula_weight         5825.31
_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                74.933(1)
_cell_angle_beta                 74.646(1)
_cell_angle_gamma                66.294(1)
_cell_formula_units_Z            1
_cell_length_a                   15.2200(8)
_cell_length_b                   15.9213(8)
_cell_length_c                   18.079(1)
_cell_measurement_temperature    296(2)
_cell_volume                     3809.2(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21397
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    10.411
_exptl_absorpt_correction_T_max  0.1981
_exptl_absorpt_correction_T_min  0.1031
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2719
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.032
_refine_diff_density_min         -4.836
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         14992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0858P)^2^+30.8874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                11575
_reflns_number_total             14992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00897d.txt
_cod_data_source_block           k-2
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7206148