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_4125680
_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)20(C5H5N)4(C3H6NO)24O24Ni
_chemical_formula_sum            'C352 H316 N24 Ni24 O124'
_chemical_formula_weight         8275.31
_chemical_name_common            'PgC3OH, py, DMF, Mg'
_chemical_name_systematic
'C-propan-3-ol pyrogallol[4]arene, pyridine, dimethylformamide, 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-2016/4
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.944(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.1524(10)
_cell_length_b                   40.1868(17)
_cell_length_c                   23.7972(15)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.02
_cell_measurement_theta_min      2.36
_cell_volume                     20212.7(18)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            138977
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.620
_diffrn_reflns_theta_max         65.620
_diffrn_reflns_theta_min         2.121
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.674
_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    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         17452
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+177.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.3089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12853
_reflns_number_total             17452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00037_si_003.cif
_cod_data_source_block           2
_cod_database_code               4125680
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              21701
_shelx_hkl_checksum              8688
_shelx_fab_checksum              73605