Selective CO2 uptake and inverse CO2/C2H2 selectivity in a dynamic bifunctional metal‒organic framework
Yang, Wenbin; Davies, Andrew J.; Lin, Xiang; Suyetin, Mikhail; Matsuda, Ryotaro; Blake, Alexander J.; Wilson, Claire; Lewis, William; Parker, Julia E.; Tang, Chiu C.; George, Michael W.; Hubberstey, Peter; Kitagawa, Susumu; Sakamoto, Hirotoshi; Bichoutskaia, Elena; Champness, Neil R.; Yang, Sihai; Schröder, Martin; Chemical Science 3 (2012) 2993–; doi:10.1039/c2sc20443f

data_1515071
_publ_section_title
;
 Selective CO2 uptake and inverse CO2/C2H2 selectivity in a dynamic
 bifunctional metal--organic framework
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2993
_journal_paper_doi               10.1039/c2sc20443f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C60 H34 Co2 N6 O12, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C72 H66 Co2 N10 O18'
_chemical_formula_weight         1477.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                106.75(3)
_cell_angle_beta                 92.97(3)
_cell_angle_gamma                103.16(3)
_cell_formula_units_Z            2
_cell_length_a                   10.090(2)
_cell_length_b                   16.362(3)
_cell_length_c                   24.453(5)
_cell_measurement_reflns_used    5546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.3
_cell_volume                     3734.2(15)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.084
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33315
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.60
_refine_diff_density_min         -0.73
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         16667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.202
_refine_ls_wR_factor_ref         0.222
_reflns_number_gt                8858
_reflns_number_total             16720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2sc20443f.txt
_cod_data_source_block           Complex_2
_cod_original_cell_volume        3734(2)
_cod_database_code               1515071