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_7119810
_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_moiety         6(C40H36O12)4(C3H6NO)44O24Mg
_chemical_formula_sum            'C252 H240 Mg24 N4 O120'
_chemical_formula_weight         5827.91
_chemical_name_common            'PgC3, DMF, Mg'
_chemical_name_systematic
'C-propylpyrogallol[4]arene, dimethylforamide, magnesium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                90
_cell_angle_beta                 118.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.2464(14)
_cell_length_b                   35.3404(15)
_cell_length_c                   21.6242(10)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      3.19
_cell_volume                     18899.9(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            131645
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.196
_diffrn_reflns_theta_max         59.196
_diffrn_reflns_theta_min         2.180
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.685
_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            green
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.159
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_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          0.4177
_refine_ls_wR_factor_ref         0.4657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10527
_reflns_number_total             13823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01208j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7119810--7119811.cif.'
_cod_original_cell_volume        18899.9(15)
_cod_database_code               7119810
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              53957
_shelx_fab_checksum              71129