Strong Cation···π Interactions Promote the Capture of Metal Ions within Metal-Seamed Nanocapsule.
Kumari, Harshita; Jin, Ping; Teat, Simon J.; Barnes, Charles L.; Dalgarno, Scott J.; Atwood, Jerry L.; Journal of the American Chemical Society  (2014) 141126123744004–; doi:10.1021/ja5107354

data_4123053
_publ_section_title
;
 Strong Cation&#x00B7;&#x00B7;&#x00B7;\p Interactions Promote the Capture
 of Metal Ions within Metal-Seamed Nanocapsule.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141126123744004
_journal_paper_doi               10.1021/ja5107354
_journal_year                    2014
_chemical_formula_moiety
'C264H358O72Ga12K2Tl0.74, 2(NO3), 4(C3H6O), 6(C2H3N), 4(C2H6O), 2(CH4O),60(H2O)'
_chemical_formula_sum            'C298 H552 Ga12 K2 N8 O148 Tl0.74'
_chemical_formula_weight         7681.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.2260(10)
_cell_angle_beta                 106.0280(10)
_cell_angle_gamma                107.9000(10)
_cell_formula_units_Z            1
_cell_length_a                   21.9150(17)
_cell_length_b                   22.9674(17)
_cell_length_c                   24.021(3)
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.2
_cell_volume                     9648.0(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            112056
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.011
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4050
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2271
_refine_ls_number_reflns         43444
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1835P)^2^+21.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.3050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27480
_reflns_number_total             43444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5107354_si_001.cif
_cod_data_source_block           PgC4GaTlK
_cod_original_cell_volume        9647.9(16)
_cod_database_code               4123053
_shelxl_version_number           2013-4
_shelx_res_checksum              88512
_shelx_hkl_checksum              16934