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_1515070
_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         'C30 H17 Co N3 O6, C4 H8 O2, 1.5(C H4 O)'
_chemical_formula_sum            'C35.5 H31 Co N3 O9.5'
_chemical_formula_weight         710.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens
;
'geom for ligand and dioxane; H on methanol found from difmap
and refined with a riding model'
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.565(2)
_cell_length_b                   29.618(5)
_cell_length_c                   9.858(2)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.25
_cell_volume                     3531.9(11)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.064
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20276
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       column
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.00
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.167
_refine_ls_R_factor_gt           0.114
_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^)+(0.196P)^2^+7.81P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.298
_refine_ls_wR_factor_ref         0.354
_reflns_number_gt                4137
_reflns_number_total             7379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20443f.txt
_cod_data_source_block           Complex_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1515070