Self-assembly of magnesium-seamed hexameric pyrogallol[4]arene nanocapsules.
Zhang, Chen; Patil, Rahul S.; Li, Tao; Barnes, Charles L.; Atwood, Jerry L.; Chemical communications (Cambridge, England) 53 (2017) 4312–4314; doi:10.1039/c7cc01208j

data_7119811
_publ_section_title
;
 Self-assembly of magnesium-seamed hexameric pyrogallol[4]arene
 nanocapsules.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4312
_journal_page_last               4314
_journal_paper_doi               10.1039/c7cc01208j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C250 H226 Mg24 N2 O120'
_chemical_formula_weight         5761.75
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-04 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.634(4)
_cell_angle_beta                 92.074(5)
_cell_angle_gamma                90.160(5)
_cell_formula_units_Z            2
_cell_length_a                   26.113(2)
_cell_length_b                   26.276(2)
_cell_length_c                   27.960(2)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.9
_cell_measurement_theta_min      2.4
_cell_volume                     19133(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Prospector CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_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            516470
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        59.948
_diffrn_reflns_theta_max         59.948
_diffrn_reflns_theta_min         1.584
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.56
_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            Blue
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2699
_refine_ls_number_reflns         54746
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      2.049
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1726
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4686
_refine_ls_wR_factor_ref         0.5144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34659
_reflns_number_total             54746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01208j2.cif
_cod_data_source_block           ZC091308PgC3MgMeCN
_cod_depositor_comments
'Adding full bibliography for 7119810--7119811.cif.'
_cod_original_cell_volume        19133(3)
_cod_database_code               7119811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              77911
_shelx_fab_checksum              75122