Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103387
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C12.6 N0.6 O3 V'
_chemical_formula_weight         258.68
_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'
_audit_author_name               ceak
_audit_creation_date             2010-03-07T17:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-03-07T17:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.8285(7)
_cell_length_b                   14.5274(18)
_cell_length_c                   14.0135(18)
_cell_volume                     1390.1(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.0
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.03702
_exptl_absorpt_correction_T_min  0.00749
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      2.4207    
Correction is not refined.
;
_pd_block_id                     2010-03-07T17:44|47STYRES4_phase2|ceak||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        75.0
_pd_meas_2theta_range_min        5.01
_pd_phase_name                   'mil47 with styrene in low loading'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        74.97732
_pd_proc_2theta_range_min        4.98732
_pd_proc_info_datetime           2010-03-07T17:44:41
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    905.677     2:   -197.649     3:    7.28538     4:    64.7379    
      5:   -26.9797     6:   -38.7744     7:    50.0205     8:   -22.4812    
      9:  -0.335964    10:    5.66407    11:    5.37307    12:   -11.7126    
;
_pd_proc_ls_prof_R_factor        0.0180
_pd_proc_ls_prof_wR_expected     0.0302
_pd_proc_ls_prof_wR_factor       0.0290
_refine_ls_goodness_of_fit_all   0.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05370
_refine_ls_shift/su_max          2.04
_refine_ls_shift/su_mean         0.52
_reflns_d_resolution_high        1.266
_reflns_d_resolution_low         11.798
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             3306
_cod_data_source_file            ja106142x_si_001_2.cif
_cod_data_source_block           47STYRES4_phase_2
_cod_original_cell_volume        1390.15(17)
_cod_original_formula_sum        'C12.60 N0.60 O3.00 V'
_cod_database_code               4103387