Kinetic Separation of Propene and Propane in Metal-Organic Frameworks: Controlling Diffusion Rates in Plate-Shaped Crystals via Tuning of Pore Apertures and Crystallite Aspect Ratios
Chang Yeon Lee; Youn-Sang Bae; Nak Cheon Jeong; Omar K. Farha; Amy A. Sarjeant; Charlotte L. Stern; Peter Nickias; Randall Q. Snurr; Joseph T. Hupp; SonBinh T. Nguyen; Journal of the American Chemical Society 133 (2011) 5228–5231; doi:10.1021/ja200553m

data_4105918
_publ_section_title
;
 Kinetic Separation of Propene and Propane in Metal-Organic Frameworks:
 Controlling Diffusion Rates in Plate-Shaped Crystals via Tuning of Pore
 Apertures and Crystallite Aspect Ratios
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5228
_journal_page_last               5231
_journal_paper_doi               10.1021/ja200553m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C48 H27 N2 O8 Zn2'
_chemical_formula_sum            'C48 H27 N2 O8 Zn2'
_chemical_formula_weight         890.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 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                 98.771(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.2539(19)
_cell_length_b                   15.772(2)
_cell_length_c                   16.175(3)
_cell_measurement_reflns_used    1178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.19
_cell_measurement_theta_min      2.80
_cell_volume                     2837.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9400
_diffrn_reflns_theta_full        51.91
_diffrn_reflns_theta_max         51.91
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             453
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
 Diffuse, disordered solvent molecules, could not be adequately modeled.
 The bypass procedure in Platon (Spek, 1990) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void
 volume was 1852.5 Ang^3^ and the electron count / cell = 605. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.

;
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                1793
_reflns_number_total             3141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200553m_si_005.cif
_cod_data_source_block           n0481
_cod_original_cell_volume        2837.5(8)
_cod_database_code               4105918