data_47STYRES4_publ loop_ _publ_author_name 'Maes, Michael' 'Vermoortele, Frederik' 'Alaerts, Luc' 'Couck, Sarah' 'Kirschhock, Christine E. A.' 'Denayer, Joeri F. M.' 'De Vos, Dirk E.' _publ_section_title 'Separation of Styrene and Ethylbenzene on Metal−Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms' _journal_issue 43 _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 _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' _computing_structure_refinement GSAS _pd_block_id 2010-03-07T17:44|47STYRES4|ceak|Overall _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_shift/su_max 2.04 _refine_ls_shift/su_mean 0.52 loop_ _pd_phase_block_id 2010-03-07T17:44|47STYRES4_phase1|ceak|| 2010-03-07T17:44|47STYRES4_phase2|ceak|| loop_ _pd_block_diffractogram_id 2010-03-07T17:44|47STYRES4_H_01|ceak|combi data_47STYRES4_phase_2 loop_ _publ_author_name 'Maes, Michael' 'Vermoortele, Frederik' 'Alaerts, Luc' 'Couck, Sarah' 'Kirschhock, Christine E. A.' 'Denayer, Joeri F. M.' 'De Vos, Dirk E.' _publ_section_title 'Separation of Styrene and Ethylbenzene on Metal−Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms' _journal_issue 43 _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 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _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) _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_R_Fsqd_factor 0.05370 _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_original_cell_volume 1390.15(17) _cod_original_formula_sum 'C12.60 N0.60 O3.00 V' loop_ _pd_block_diffractogram_id 2010-03-07T17:44|47STYRES4_H_01|ceak|combi loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z+1/2 3 +x,-y+1/2,+z 4 -x+1/2,-y,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z+1/2 -3 -x,+y+1/2,-z -4 +x+1/2,+y,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity V V 0.7002 0.25 0.7608 1.0 Uiso 0.041(5) 4 O O1 0.4751 0.25 0.8084 1.0 Uiso -0.036(18) 4 C C1 0.000(32) -0.0673(8) 0.0684(8) 0.5 Uiso 0.025 8 C C2 0.1743(3) -0.03365 0.034(13) 0.5 Uiso 0.025 8 C C3 0.17375 0.034(13) -0.034(14) 0.5 Uiso 0.025 8 C C4 -0.174(29) -0.03365 0.03424 0.5 Uiso 0.025 8 C C5 -0.17375 0.034(13) -0.03424 0.5 Uiso 0.025 8 C C6 0.0 0.0673(8) -0.06848 0.5 Uiso 0.025 8 C C7 0(35) -0.141(8) 0.14346 0.5 Uiso 0.025 8 C C8 0(35) 0.14099 -0.143(9) 0.5 Uiso 0.025 8 C O11 -0.2(6) -0.2(4) 0.2(4) 0.5 Uiso 0.025 8 C O12 -0.2(6) 0.2(4) -0.2(4) 0.5 Uiso 0.025 8 O O21 0.2(4) -0.17(26) 0.18(24) 0.5 Uiso 0.025 8 O O22 0.2(4) 0.17(26) -0.18(24) 0.5 Uiso 0.025 8 C C11 -0.124(5) 0.1462(25) 0.3256(22) 0.103 Uiso 0.025 8 C C12 0.1953(21) 0.2106(32) 0.3276(23) 0.103 Uiso 0.025 8 C C13 0.063(5) 0.1495(24) 0.2904(17) 0.103 Uiso 0.025 8 C C14 -0.1788(15) 0.2040(30) 0.3981(24) 0.103 Uiso 0.025 8 C C15 0.1405(34) 0.2684(24) 0.4001(19) 0.103 Uiso 0.025 8 C C16 -0.047(4) 0.2651(20) 0.4353(15) 0.103 Uiso 0.025 8 C C17 0.043(13) 0.3899(22) 0.5486(22) 0.103 Uiso 0.025 8 C C18 -0.101(9) 0.3230(27) 0.5078(20) 0.103 Uiso 0.025 8 N C21 0.063(4) 0.2849(22) 0.1086(17) 0.103 Uiso 0.025 8 N C22 0.0994(19) 0.3981(22) 0.2294(20) 0.103 Uiso 0.025 8 N C23 0.1805(18) 0.3419(24) 0.1616(19) 0.103 Uiso 0.025 8 C C24 -0.135(4) 0.2842(20) 0.1234(17) 0.103 Uiso 0.025 8 C C25 -0.0989(22) 0.3973(14) 0.2442(15) 0.103 Uiso 0.025 8 C C26 -0.2161(14) 0.3404(14) 0.1912(15) 0.103 Uiso 0.025 8 C C27 -0.5032(30) 0.4012(27) 0.2803(30) 0.103 Uiso 0.025 8 C C28 -0.4144(13) 0.3396(23) 0.2060(25) 0.103 Uiso 0.025 8 loop_ _atom_type_symbol _atom_type_number_in_cell C 50.4 N 2.4 V 4.0 O 12.0 loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2010-03-07T17:44|47STYRES4_phase1|ceak|| 96.98(5) ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 572.529 #2(GV) = -48.531 #3(GW) = 2.665 #4(GP) = 1.338 #5(LX) = 6.567 #6(LY) = 0.000 #7(S/L) = 0.0176 #8(H/L) = 0.0242 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.082 #15(L22) = 0.070 #16(L33) = -0.050 #17(L12) = -0.021 #18(L13) = 0.028 #19(L23) = -0.075 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00100 2 2010-03-07T17:44|47STYRES4_phase2|ceak|| 3.02(20) ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 121.723 #2(GV) = -11.069 #3(GW) = 11.005 #4(GP) = 2.810 #5(LX) = 1.324 #6(LY) = 0.000 #7(S/L) = 0.0392 #8(H/L) = 0.0352 #9(trns) = -5.64 #10(shft)= 0.2960 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00100 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 K\a~1~ 1