Fine-Tuning Pore Size by Shifting Coordination Sites of Ligands and Surface Polarization of Metal-Organic Frameworks To Sharply Enhance the Selectivity for CO2
Liting Du; Zhiyong Lu; Kaiyuan Zheng; Junyi Wang; Xin Zheng; Yi Pan; Xiaozeng You; Junfeng Bai; Journal of the American Chemical Society 135 (2013) 562–565; doi:10.1021/ja309992a

data_4119177
_publ_section_title
;
 Fine-Tuning Pore Size by Shifting Coordination Sites of Ligands and
 Surface Polarization of Metal-Organic Frameworks To Sharply Enhance the
 Selectivity for CO2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              562
_journal_page_last               565
_journal_paper_doi               10.1021/ja309992a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C12 H6 Cu N2 O4, C3 H7 N O, H0.80 O0.40, 0.6(H2 O) '
_chemical_formula_sum            'C15 H15 Cu N3 O6'
_chemical_formula_weight         396.85
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.495(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.908(7)
_cell_length_b                   12.434(8)
_cell_length_c                   14.354(9)
_cell_measurement_reflns_used    2179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.21
_cell_volume                     1857(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10226
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       sheet
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                2484
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309992a_si_002_2.cif
_cod_data_source_block           NJU-Bai8
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C15 H15 Cu N3 O6 '
_cod_database_code               4119177