Self-assembly of M7L2 Metal-Organic Nanocapsules Using Mixed Macrocycles
Zhang, Chen; Sikligar, Kanishka; Patil, Rahul S.; Barnes, Charles L.; Teat, Simon; Atwood, Jerry L.; Chem. Commun.  (2017) –; doi:10.1039/C7CC06099H

data_7120533
_publ_section_title
;
 Self-assembly of M7L2 Metal-Organic Nanocapsules Using Mixed Macrocycles
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06099H
_journal_year                    2017
_chemical_formula_moiety         'C123 H109 N9 O28 Zn7'
_chemical_formula_sum            'C123 H109 N9 O28 Zn7'
_chemical_formula_weight         2618.78
_chemical_name_common            'P3R1C3, Zn, py, NO3'
_chemical_name_systematic
'C-propylpyrogallol[3]resorcin[1]arene, zinc, pyridine, nitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6437(12)
_cell_length_b                   25.8870(10)
_cell_length_c                   16.8049(6)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.17
_cell_measurement_theta_min      2.30
_cell_volume                     12460.2(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87497
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.615
_diffrn_reflns_theta_max         65.615
_diffrn_reflns_theta_min         2.300
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.523
_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            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10689
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      2.078
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.4146
_refine_ls_wR_factor_ref         0.4675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7862
_reflns_number_total             10689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06099h2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7120533
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              87895
_shelx_fab_checksum              98774