#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/33/4103388.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4103388 loop_ _publ_author_name 'Michael Maes' 'Frederik Vermoortele' 'Luc Alaerts' 'Sarah Couck' 'Christine E. A. Kirschhock' 'Joeri F. M. Denayer' 'Dirk E. De Vos' _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_volume 132 _journal_year 2010 _chemical_formula_sum 'C16.09 Al O5' _chemical_formula_weight 300.24 _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _audit_author_name ceak _audit_creation_date 2010-02-07T15:53 _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.6387(6) _cell_length_b 15.7610(14) _cell_length_c 14.1961(14) _cell_volume 1485.4(2) _computing_structure_refinement GSAS _pd_block_id 2010-02-07T15:53|MIL53EBRES_phase1|ceak|| _pd_phase_name 'MIL53 ht with ethylbenzene' _refine_ls_goodness_of_fit_all 6.83 _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 2.15 _refine_ls_shift/su_mean 0.12 _[local]_cod_data_source_file ja106142x_si_002_1.cif _[local]_cod_data_source_block MIL53EBRES_phase_1 _[local]_cod_chemical_formula_sum_orig 'C16.09 Al O5.00' _cod_original_cell_volume 1485.37(22) _cod_database_code 4103388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x,-y+1/2,+z 4 -x,-y+1/2,+z -1 -x,-y,-z -2 +x,-y,-z -3 -x,+y+1/2,-z -4 +x,+y+1/2,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -x+1/2,+y+1/2,+z+1/2 103 +x+1/2,-y,+z+1/2 104 -x+1/2,-y,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +x+1/2,-y+1/2,-z+1/2 -103 -x+1/2,+y,-z+1/2 -104 +x+1/2,+y,-z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O(1) 0.059(1) 0.0 0.0 0.090(2) 0.0 0.453(25) 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 Al Al 0.25 0.25 0.75 1.0 Uiso 0.0546(32) 4 O O(1) 0.0 0.25 0.67279 1.0 Uani 0.20835 4 C c11 0.8630(8) -0.3649(4) -0.2420(9) 0.2328(7) Uiso 0.09451 16 C c12 0.5211(1) -0.4085(9) -0.238(1) 0.2328(7) Uiso 0.09451 16 C c21 0.7113(4) -0.4160(9) -0.2745(6) 0.2328(7) Uiso 0.09451 16 C c22 0.8245(8) -0.306(3) -0.1731(7) 0.2328(7) Uiso 0.09451 16 C c31 0.4826(1) -0.3499(5) -0.1691(7) 0.2328(7) Uiso 0.09451 16 C c32 0.6343(4) -0.2988(1) -0.1367(1) 0.2328(7) Uiso 0.09451 16 C cm1 0.5958(4) -0.2401(7) -0.0677(8) 0.2328(7) Uiso 0.09451 16 C cm2 0.7223(5) -0.2461(2) 0.0240(3) 0.2328(7) Uiso 0.09451 16 C C35 0.0 -0.06575 0.0631 0.5 Uiso 0.01539 8 C C36 0.17869 -0.03287 0.03155 0.5 Uiso 0.01539 16 C C37 0.17869 0.03287 -0.03155 0.5 Uiso 0.01539 16 C C38 0.0 0.06575 -0.0631 0.5 Uiso 0.01539 8 C C39 0.0 -0.13773 0.13219 0.5 Uiso 0.01539 8 O C40 0.16957 -0.16893 0.16213 0.5 Uiso 0.01539 16 C C41 0.0 0.13773 -0.13219 0.5 Uiso 0.01539 8 O C42 0.16957 0.16893 -0.16213 0.5 Uiso 0.01539 16 loop_ _atom_type_symbol _atom_type_number_in_cell Al 4.0 O 20.0 C 64.361 loop_ _pd_block_diffractogram_id 2010-02-07T15:53|MIL53EBRES_H_01|ceak|combi