A polyhedral metal-organic framework based on the supermolecular building block strategy exhibiting high performance for carbon dioxide capture and separation of light hydrocarbons.
Wang, Dongmei; Liu, Bing; Yao, Shuo; Wang, Tao; Li, Guanghua; Huo, Qisheng; Liu, Yunling; Chemical communications (Cambridge, England) 51 (2015) 15287–15289; doi:10.1039/c5cc06162h

data_7117886
_publ_section_title
;
 A polyhedral metal-organic framework based on the supermolecular building
 block strategy exhibiting high performance for carbon dioxide capture and
 separation of light hydrocarbons.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15287
_journal_page_last               15289
_journal_paper_doi               10.1039/c5cc06162h
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C111 H156 Cu6 N11 O50'
_chemical_formula_sum            'C111 H156 Cu6 N11 O50'
_chemical_formula_weight         2825.70
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.582(4)
_cell_length_b                   26.582(4)
_cell_length_c                   39.190(8)
_cell_measurement_temperature    293(2)
_cell_volume                     27692(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            174514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         0.926
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             11784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         12486
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9646
_reflns_number_total             12486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06162h2.cif
_cod_data_source_block           aaa
_cod_original_cell_volume        27692(10)
_cod_database_code               7117886
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44403
_shelx_hkl_checksum              57491