Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128581
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C324 H360 Mo24 N12 O102'
_chemical_formula_weight         8356.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.5260(9)
_cell_length_b                   29.7496(10)
_cell_length_c                   42.4158(14)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.35
_cell_measurement_theta_min      2.96
_cell_volume                     37256(2)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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  0.0656
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            332582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.661
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_description       block
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.127
_refine_diff_density_max         2.606
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2122
_refine_ls_number_reflns         76412
_refine_ls_number_restraints     3588
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+171.6004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                59459
_reflns_number_total             76412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05872_si_009.cif
_cod_data_source_block           eric260_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128581
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              82449
_shelx_hkl_checksum              18731
_shelx_fab_checksum              22375