Two nanocage-based metal-organic frameworks with mixed-cluster SBUs and CO2 sorption selectivity.
Liu, Bo; Wu, Wei-Ping; Hou, Lei; Li, Zhi-Sen; Wang, Yao-Yu; Inorganic chemistry 54 (2015) 8937–8942; doi:10.1021/acs.inorgchem.5b00987

data_4346220
_publ_section_title
;
 Two nanocage-based metal-organic frameworks with mixed-cluster SBUs and
 CO2 sorption selectivity.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8937
_journal_page_last               8942
_journal_paper_doi               10.1021/acs.inorgchem.5b00987
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C142 H91 Cl3 Mn13 N10 O62.5'
_chemical_formula_weight         3757.82
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.318(8)
_cell_length_b                   26.318(8)
_cell_length_c                   30.474(9)
_cell_measurement_temperature    296(2)
_cell_volume                     21107(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7556
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.492
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1392P)^2^+38.5228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                8487
_reflns_number_total             10570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00987_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C142 H91 Cl3 Mn13 N10 O62.50'
_cod_database_code               4346220