#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/33/4103389.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_4103389
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_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C11.5 Al O5'
_chemical_formula_weight         245.10
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 100.72(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.276(20)
_cell_length_b                   7.5323(34)
_cell_length_c                   6.760(6)
_cell_volume                     1014.4(15)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-02-07T15:53|MIL53EBRES_phase2|ceak||
_pd_phase_name                   'MIL 53 lt 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
_cod_data_source_file            ja106142x_si_002_2.cif
_cod_data_source_block           MIL53EBRES_phase_2
_cod_original_cell_volume        1014.4(12)
_cod_original_formula_sum        'C11.50 Al O5'
_cod_database_code               4103389
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 +x+1/2,-y+1/2,+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
Al Al -0.00128 0.0002 -0.0013 1.0 Uiso 0.43949 4
O O1 -0.0002 -0.1101 0.7445 1.0 Uiso 0.09 4
C O2b -0.28497 -0.27936 0.19301 1.0 Uiso 0.025 4
C O3 -0.21917 -0.23156 0.25201 1.0 Uiso 0.025 4
O C1 -0.4208 -0.37829 0.06219 1.0 Uiso 0.025 4
O C2 -0.08265 -0.13263 0.36533 1.0 Uiso 0.025 4
C C2b -0.31116 -0.30327 -0.00762 1.0 Uiso 0.025 4
C C3 -0.27154 -0.27936 -0.14925 1.0 Uiso 0.025 4
C C3b -0.20573 -0.23156 -0.09026 1.0 Uiso 0.025 4
C C4 -0.17955 -0.20765 0.11037 1.0 Uiso 0.025 4
C C4a -0.38321 -0.35561 -0.0722 1.0 Uiso 0.025 4
O C4b -0.40805 -0.37829 -0.26258 1.0 Uiso 0.025 4
C C4c -0.1075 -0.15531 0.17496 1.0 Uiso 0.025 4
O C4d -0.0699 -0.13263 0.04056 1.0 Uiso 0.025 4
C C19 0.06475 0.49062 1.13239 0.5 Uiso 0.025 4
C C20 -0.05207 0.49062 1.13239 0.5 Uiso 0.025 4
C C21 0.01268 0.48125 1.23527 0.5 Uiso 0.025 4
C C22 0.05207 0.50938 0.92664 0.5 Uiso 0.025 4
C C23 -0.06475 0.50938 0.92664 0.5 Uiso 0.025 4
C C24 -0.01268 0.51875 0.82376 0.5 Uiso 0.025 4
C C25 -0.02536 0.5375 0.61801 0.5 Uiso 0.025 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Al 4.0
O 20.0
C 46.0
loop_
_pd_block_diffractogram_id
2010-02-07T15:53|MIL53EBRES_H_01|ceak|combi
