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_4105917
_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_sum            'C16.5 H10.5 Br0.5 N2 O3.5 Zn0.5'
_chemical_formula_weight         365.41
_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                 101.594(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.106(2)
_cell_length_b                   15.916(2)
_cell_length_c                   16.224(3)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.61
_cell_measurement_theta_min      2.78
_cell_volume                     2809.3(8)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.1717
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10968
_diffrn_reflns_theta_full        57.73
_diffrn_reflns_theta_max         57.73
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.864
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                1820
_reflns_number_total             3624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200553m_si_004.cif
_cod_data_source_block           n0081
_cod_original_formula_sum        'C16.50 H10.50 Br0.50 N2 O3.50 Zn0.50'
_cod_database_code               4105917