Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural Complexity
Zhang, Chen; Patil, Rahul S.; Barnes, Charles L.; Atwood, Jerry L.; Chem. Commun.  (2017) –; doi:10.1039/C7CC07390A

data_7120809
_publ_section_title
;
 Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural
 Complexity
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07390A
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         6(C40H36O12)6(C5H9NO2)2(C3H6NO)30O24Mg
_chemical_formula_sum            'C276 H282 Mg24 N8 O116'
_chemical_formula_weight         6150.52
_chemical_name_common            'PgC3, Pro, DMF, Mg'
_chemical_name_systematic
'C-propylpyrogallol[4]arene, proline, dimethylformamide, magnesium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.6297(8)
_cell_length_b                   35.3408(10)
_cell_length_c                   21.5450(6)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.43
_cell_measurement_theta_min      2.48
_cell_volume                     19064.7(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            220863
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        65.214
_diffrn_reflns_theta_max         65.214
_diffrn_reflns_theta_min         2.162
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.745
_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    1.071
_exptl_crystal_description       plate
_exptl_crystal_F_000             6420
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 8829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.230(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1903
_refine_ls_number_reflns         31872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+24.9758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                23018
_reflns_number_total             31872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07390a2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7120809
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              83949
_shelx_fab_checksum              12827