Ag70(PW9O34)2(tBuC[triple bond, length as m-dash]C)44(H2O)2]8+: ionothermal synthesis of a silver cluster encapsulating lacunary polyoxometalate ions
Zhan-Guo Jiang; Kang Shi; Yu-Mei Lin; Quan-Ming Wang; Chem.Commun. 50 (2014) 2353–; doi:10.1039/c3cc49290g

data_7112009
_publ_section_title
;
 Ag70(PW9O34)2(tBuC[triple bond, length as m-dash]C)44(H2O)2]8+:
 ionothermal synthesis of a silver cluster encapsulating lacunary
 polyoxometalate ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              2353
_journal_paper_doi               10.1039/c3cc49290g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C280 H436 Ag70 B10 F40 N4 O73 P2 W18'
_chemical_formula_weight         16816.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.426(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.1791(5)
_cell_length_b                   22.4480(5)
_cell_length_c                   39.8847(12)
_cell_measurement_reflns_used    10511
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5530
_cell_measurement_theta_min      3.1640
_cell_volume                     20764.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            87201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    8.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87550
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         36502
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                25248
_reflns_number_total             36502
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc49290g.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112009