Rational Design and Construction of Hierarchical Superstructures Using Shape-Persistent Organic Cages: Porphyrin Box-Based Metallosupramolecular Assemblies.
Kim, Younghoon; Koo, Jaehyoung; Hwang, In-Chul; Mukhopadhyay, Rahul Dev; Hong, Soonsang; Yoo, Jejoong; Dar, Ajaz Ahmad; Kim, Ikjin; Moon, Dohyun; Shin, Tae Joo; Ko, Young Ho; Kim, Kimoon; Journal of the American Chemical Society 140 (2018) 14547–14551; doi:10.1021/jacs.8b08030

data_4133030
_publ_section_title
;
 Rational Design and Construction of Hierarchical Superstructures Using
 Shape-Persistent Organic Cages: Porphyrin Box-Based Metallosupramolecular
 Assemblies.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14547
_journal_page_last               14551
_journal_paper_doi               10.1021/jacs.8b08030
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C588 H654 N54 O24 Zn6'
_chemical_formula_sum            'C588 H654 N54 O24 Zn6'
_chemical_formula_weight         9253.83
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.945(5)
_cell_length_b                   38.945(5)
_cell_length_c                   38.945(5)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.347
_cell_measurement_theta_min      2.202
_cell_volume                     59068(13)
_computing_cell_refinement       'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '4096 x 4096'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12356
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        20.347
_diffrn_reflns_theta_max         20.347
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             9864
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.708
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.057
_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          0.3872
_refine_ls_wR_factor_ref         0.4072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2287
_reflns_number_total             3358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08030_si_004.cif
_cod_data_source_block           PSS-3
_cod_original_cell_volume        59068(20)
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               4133030
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49233
_shelx_hkl_checksum              43022