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_4128580
_publ_section_title
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 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
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_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_moiety         '(C18 H12 Co2 O8)12, (H2 O)12, (C6 H12 N2)6'
_chemical_formula_sum            'C252 H242 Co24 N12 O109'
_chemical_formula_weight         6596.88
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.887(3)
_cell_length_b                   39.887(3)
_cell_length_c                   39.887(3)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.28
_cell_volume                     63459(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
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_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_description       block
_exptl_crystal_F_000             13432
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2147
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05872_si_008.cif
_cod_data_source_block           eric007_sq
_cod_original_cell_volume        63460(14)
_cod_database_code               4128580
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              31048
_shelx_hkl_checksum              95452
_shelx_fab_checksum              44424