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_4105916
_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         'C51 H34 Br2 N2 O8 Si Zn2'
_chemical_formula_sum            'C51 H34 Br2 N2 O8 Si Zn2'
_chemical_formula_weight         1121.45
_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                 90.008(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.4988(3)
_cell_length_b                   16.2306(6)
_cell_length_c                   16.2841(3)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.90
_cell_measurement_theta_min      3.85
_cell_volume                     2774.84(14)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15284
_diffrn_reflns_theta_full        58.31
_diffrn_reflns_theta_max         58.31
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.671
_exptl_crystal_description       tablet
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_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 1430.4  Ang^3^ and the electron count / cell = 366. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.
;
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      1.766
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0997
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                2648
_reflns_number_total             3867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200553m_si_003.cif
_cod_data_source_block           n0637
_cod_database_code               4105916