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_4517683
_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         'C360 H210 Mo24 N24 O108'
_chemical_formula_sum            'C360 H210 Mo24 N24 O108'
_chemical_formula_weight         8902.07
_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                   40.7308(19)
_cell_length_b                   40.7308(19)
_cell_length_c                   38.796(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.70
_cell_measurement_theta_min      2.75
_cell_volume                     55740(5)
_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      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49681
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        40.148
_diffrn_reflns_theta_max         40.148
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
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            orange
_exptl_crystal_density_diffrn    0.796
_exptl_crystal_description       block
_exptl_crystal_F_000             13230
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     1138
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0981
_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^)+(0.1905P)^2^+793.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4998
_reflns_number_total             7511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06434_si_008.cif
_cod_data_source_block           eric356_sq
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_original_cell_volume        55740(6)
_cod_database_code               4517683
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              7587
_shelx_hkl_checksum              14714
_shelx_fab_checksum              76718