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_7120807
_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         'C306 H342 Mg24 N10 O116'
_chemical_formula_sum            'C306 H342 Mg24 N10 O116'
_chemical_formula_weight         6599.32
_chemical_name_common            'PgC4, Pro, DMF, Mg'
_chemical_name_systematic
'C-butylpyrogallol[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                90.00(3)
_cell_angle_beta                 117.95(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   28.261(6)
_cell_length_b                   36.059(7)
_cell_length_c                   21.798(4)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.10
_cell_measurement_theta_min      2.45
_cell_volume                     19622(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            136239
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.317
_diffrn_reflns_theta_max         65.317
_diffrn_reflns_theta_min         2.152
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.809
_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    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 14004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.280(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1988
_refine_ls_number_reflns         33306
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.785
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.017
_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          0.3467
_refine_ls_wR_factor_ref         0.3625
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                30934
_reflns_number_total             33306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07390a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        19623(8)
_cod_database_code               7120807
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              67239
_shelx_fab_checksum              64025