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_7120532
_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         'C129 H125 Co7 N10 O31'
_chemical_formula_sum            'C129 H125 Co7 N10 O31'
_chemical_formula_weight         2723.89
_chemical_name_common            'P3R1C4, Co, py, NO3'
_chemical_name_systematic
'C-butylpyrogallol[3]resorcin[1]arene, cobalt, 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                 93.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.060(7)
_cell_length_b                   25.535(6)
_cell_length_c                   17.029(5)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.22
_cell_measurement_theta_min      2.30
_cell_volume                     12616(6)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1606
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56908
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.882
_diffrn_reflns_theta_max         66.882
_diffrn_reflns_theta_min         2.305
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.693
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.093
_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            purple
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.471
_refine_ls_R_factor_all          0.2504
_refine_ls_R_factor_gt           0.1639
_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          0.3985
_refine_ls_wR_factor_ref         0.4444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5783
_reflns_number_total             10849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06099h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        12616(5)
_cod_database_code               7120532
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.114
_shelx_estimated_absorpt_t_max   0.308
_shelx_res_checksum              31718
_shelx_fab_checksum              50947