Post-synthetic Structural Processing in a Metal-Organic Framework Material as a Mechanism for Exceptional CO2/N2 Selectivity
Witold M. Bloch; Ravichandar Babarao; Matthew R. Hill; Christian J. Doonan; Christopher J. Sumby; Journal of the American Chemical Society 135 (2013) 10441–10448; doi:10.1021/ja4032049

data_4120100
_publ_contact_author_address
;School of Chemistry & Physics
The University of Adelaide
Adelaide
SA 5005
Australia
;
_publ_contact_author_email       christopher.sumby@adelaide.edu.au
_publ_contact_author_fax         '+61 8 83134358'
_publ_contact_author_name        'Christopher Sumby'
_publ_contact_author_phone       '+61 8 83137406'
_publ_section_title
;
 Post-synthetic Structural Processing in a Metal-Organic Framework
 Material as a Mechanism for Exceptional CO2/N2 Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10441
_journal_page_last               10448
_journal_paper_doi               10.1021/ja4032049
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C21 H16 Cu N4 O5'
_chemical_formula_weight         467.92
_chemical_name_common            '[Cu(bcppm)H2O]-pdes'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.6611(4)
_cell_length_b                   20.3319(7)
_cell_length_c                   13.6276(5)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2595
_cell_measurement_theta_min      2.4944
_cell_volume                     2676.85(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details
;
  1 omega   -6.00   56.00   1.0000   43.1400
omega____ theta____ kappa____ phi______ frames
    -       18.8463   37.0000  -90.0000 62

  2 omega   67.00   94.00   1.0000   43.1400
omega____ theta____ kappa____ phi______ frames
    -       18.8463 -159.0000  -56.0000 27

  3 omega  -82.00  -21.00   1.0000   43.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -77.0000  150.0000 61

  4 omega  -98.00  -35.00   1.0000   43.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  179.0000  -60.0000 63

  5 omega  -92.00    8.00   1.0000   43.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -37.0000  -60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15988
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0575P)^2^+0.4921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2615
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4032049_si_002_1.cif
_cod_data_source_block           '[Cu(bcppm)H2O]-pdes'
_cod_database_code               4120100