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_4105503
_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            'C160 H214 Ag40 F36 O56 V10'
_chemical_formula_weight         8541.46
_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                 109.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9665(6)
_cell_length_b                   22.4906(8)
_cell_length_c                   32.4187(10)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     13050.6(8)
_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      290(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART CCD APEX II'
_diffrn_measurement_method       '\w and \f'
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            197033
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_description       block
_exptl_crystal_F_000             7600.6
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         25526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1043P)^2^+38.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                13481
_reflns_number_total             25526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907900b_si_002_1.cif
_cod_data_source_block           11
_cod_original_cell_volume        13050.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4105503