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_4108905
_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            'C134.5 H193 Cs0.46 Ga6 O55'
_chemical_formula_weight         3169.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8435(11)
_cell_length_b                   29.5489(14)
_cell_length_c                   27.5426(13)
_cell_measurement_temperature    100(2)
_cell_volume                     19053.0(15)
_computing_cell_refinement       'Bruker SAINTv7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINTv7.34a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            168150
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Manison, WI'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       Block
_exptl_crystal_F_000             6605
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1905
_refine_ls_number_reflns         28263
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.738
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                20485
_reflns_number_total             28263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807983t_si_002.cif
_cod_data_source_block           CsPgC4Ga
_cod_original_formula_sum        'C134.50 H193 Cs0.46 Ga6 O55'
_cod_database_code               4108905