Ion Transport to the Interior of Metal-Organic Pyrogallol[4]arene Nanocapsules
Ping Jin; Scott J. Dalgarno; Charles Barnes; Simon J. Teat; Jerry L. Atwood; Journal of the American Chemical Society 130 (2008) 17262–17263; doi:10.1021/ja807983t

data_4108906
_publ_section_title
;
 Ion Transport to the Interior of Metal-Organic Pyrogallol[4]arene
 Nanocapsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17262
_journal_page_last               17263
_journal_paper_doi               10.1021/ja807983t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C149.25 H217.75 Ag0.5 Ga6 N3.75 O59'
_chemical_formula_weight         3480.78
_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                110.92(3)
_cell_angle_beta                 106.34(3)
_cell_angle_gamma                107.66(3)
_cell_formula_units_Z            2
_cell_length_a                   21.960(4)
_cell_length_b                   22.811(5)
_cell_length_c                   24.091(5)
_cell_measurement_temperature    173(2)
_cell_volume                     9657(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
 XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68759
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             3642
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.219
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2229
_refine_ls_number_reflns         41525
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1955P)^2^+9.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                26683
_reflns_number_total             41525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807983t_si_003.cif
_cod_data_source_block           GaPgC4Ag
_cod_original_cell_volume        9657(3)
_cod_original_formula_sum        'C149.25 H217.75 Ag0.50 Ga6 N3.75 O59'
_cod_database_code               4108906