Controlled 2D Assembly of Nickel-Seamed Hexameric Pyrogallol[4]arene Nanocapsules.
Zhang, Chen; Patil, Rahul S.; Liu, Chong; Barnes, Charles L.; Atwood, Jerry L.; Journal of the American Chemical Society 139 (2017) 2920–2923; doi:10.1021/jacs.7b00037

data_4125681
_publ_section_title
;
 Controlled 2D Assembly of Nickel-Seamed Hexameric Pyrogallol[4]arene
 Nanocapsules.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2920
_journal_page_last               2923
_journal_paper_doi               10.1021/jacs.7b00037
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         6(C40H36O16)2(C3H6NO)40O24Ni
_chemical_formula_sum            'C246 H204 N2 Ni24 O138'
_chemical_formula_weight         6805.14
_chemical_name_common            'PgC3OH, DMF, Ni'
_chemical_name_systematic
'C-propan-3-ol pyrogallol[4]arene, dimethylformamide, nickel'
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.9790(10)
_cell_length_b                   37.9790(10)
_cell_length_c                   22.4734(7)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.99
_cell_measurement_theta_min      2.33
_cell_volume                     28072.8(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0715
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            255971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        61.314
_diffrn_reflns_theta_max         61.314
_diffrn_reflns_theta_min         1.966
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.612
_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    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             10410
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.694
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         28830
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.989
_refine_ls_R_factor_all          0.2247
_refine_ls_R_factor_gt           0.1573
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_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          0.4324
_refine_ls_wR_factor_ref         0.5132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17052
_reflns_number_total             28830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00037_si_002.cif
_cod_data_source_block           0
_cod_original_cell_volume        28072.8(17)
_cod_database_code               4125681
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              18743
_shelx_hkl_checksum              11340
_shelx_fab_checksum              5653