Tuning the Porosity, Solubility, and Gas-Storage Properties of Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
Taggart, Garrett A.; Antonio, Alexandra M.; Lorzing, Gregory R.; Yap, Glenn P. A.; Bloch, Eric D.; ACS applied materials & interfaces 12 (2020) 24913–24919; doi:10.1021/acsami.0c06434

data_4517685
_publ_section_title
;
 Tuning the Porosity, Solubility, and Gas-Storage Properties of
 Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              24913
_journal_page_last               24919
_journal_paper_doi               10.1021/acsami.0c06434
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C342 H294 Cu24 N36 O144, 18(C3 H7 N O)'
_chemical_formula_sum            'C396 H420 Cu24 N54 O162'
_chemical_formula_weight         10052.80
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   36.2688(6)
_cell_length_b                   36.2688(6)
_cell_length_c                   53.7400(9)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      63.48
_cell_measurement_theta_min      4.89
_cell_volume                     61220.2(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            117270
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.609
_diffrn_reflns_theta_max         63.609
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
   'C396 H420 Cu24 N54 O162' 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.818
_exptl_crystal_description       block
_exptl_crystal_F_000             15498
_exptl_crystal_size_max          0.752
_exptl_crystal_size_mid          0.679
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         22165
_refine_ls_number_restraints     1372
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1997P)^2^+93.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19060
_reflns_number_total             22165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06434_si_006.cif
_cod_data_source_block           eric125_sq
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_original_cell_volume        61220(2)
_cod_database_code               4517685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              88101
_shelx_hkl_checksum              78170
_shelx_fab_checksum              90165