Acid-Induced Surface Functionalization of Polyoxometalate by Enclosure in a Polyhedral Silver-Alkynyl Cage
Guang-Gang Gao; Ping-Shing Cheng; Thomas C. W. Mak; Journal of the American Chemical Society 131 (2009) 18257–18259; doi:10.1021/ja907900b

data_4105506
_publ_section_title
;
 Acid-Induced Surface Functionalization of Polyoxometalate by Enclosure in
 a Polyhedral Silver-Alkynyl Cage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18257
_journal_page_last               18259
_journal_paper_doi               10.1021/ja907900b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C88 H117 Ag20 F15 Mo O14'
_chemical_formula_weight         3937.16
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                91.321(2)
_cell_angle_beta                 90.098(2)
_cell_angle_gamma                116.607(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3076(13)
_cell_length_b                   15.8713(14)
_cell_length_c                   28.861(3)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.8
_cell_volume                     5857.6(10)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90808
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_description       block
_exptl_crystal_F_000             3748
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         24115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0363P)^2^+55.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                20430
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907900b_si_002_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        5857.7(10)
_cod_database_code               4105506