Introducing Defects into Metal-Seamed Nanocapsules Using Mixed Macrocycles
Drew A. Fowler; Asanka S. Rathnayake; Stuart Kennedy; Harshita Kumari; Christine M. Beavers; Simon J. Teat; Jerry L. Atwood; Journal of the American Chemical Society 135 (2013) 12184–12187; doi:10.1021/ja404392m

data_4120317
_publ_section_title
;
 Introducing Defects into Metal-Seamed Nanocapsules Using Mixed
 Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12184
_journal_page_last               12187
_journal_paper_doi               10.1021/ja404392m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C120 H136 N7 O27 Zn7'
_chemical_formula_weight         2565.95
_chemical_name_common            30dfmj12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.1386(10)
_cell_length_b                   25.5863(8)
_cell_length_c                   16.7148(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.19
_cell_volume                     12452.0(7)
_computing_cell_refinement       'Bruker SAINTv7.34a'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINTv7.34a'
_computing_molecular_graphics
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48570
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.890
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4185
_refine_ls_wR_factor_ref         0.4372
_reflns_number_gt                8046
_reflns_number_total             10678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404392m_si_001.cif
_cod_data_source_block           30dfmj12
_cod_database_code               4120317