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_4105505
_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_moiety
;
C96 H126 Ag24 F18 O19 V2, 2(C H4 O)
;
_chemical_formula_sum            'C98 H134 Ag24 F18 O21 V2'
_chemical_formula_weight         4680.82
_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                113.8210(10)
_cell_angle_beta                 101.1410(10)
_cell_angle_gamma                105.9020(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1091(11)
_cell_length_b                   15.8098(12)
_cell_length_c                   16.8562(12)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.80
_cell_volume                     3324.5(4)
_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      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART CCD APEX II'
_diffrn_measurement_method       \w
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61456
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.678
_exptl_crystal_description       block
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13001
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0401P)^2^+26.8512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                11683
_reflns_number_total             13001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907900b_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4105505