#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/85/4108535.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_4108535
loop_
_publ_author_name
'Luc Alaerts'
'Michael Maes'
'Lars Giebeler'
'Pierre A. Jacobs'
'Johan A. Martens'
'Joeri F. M. Denayer'
'Christine E. A. Kirschhock'
'Dirk E. De Vos'
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_contact_author_name        Kirschhock,C.E.A.
_publ_section_title
;
 Selective Adsorption and Separation of ortho-Substituted Alkylaromatics
 with the Microporous Aluminum Terephthalate MIL-53
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14170
_journal_page_last               14178
_journal_paper_doi               10.1021/ja802761z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C8 H5 Al O5'
_chemical_name_common            MIL-53
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.243(4)
_cell_length_b                   6.6352(10)
_cell_length_c                   13.4943(28)
_cell_volume                     1454.4(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-02-18T20:27|PX4_phase2|ceak||
_pd_phase_name                   mil53as
_refine_ls_goodness_of_fit_all   8.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          8.85
_refine_ls_shift/su_mean         1.54
_cod_data_source_file            ja802761z_si_005_1.cif
_cod_data_source_block           PX4_phase_2
_cod_original_cell_volume        1454.3(4)
_cod_original_formula_sum        'Al C8 H5 O5'
_cod_database_code               4108535
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
Al Al 0.0 0.0 0.0 1.0 Uiso 0.044(6) 4
O O(1) 0.00271 -0.25 -0.05962 1.0 Uiso 0.046(11) 4
C O(2) 0.1809(1) 0.25 0.7996(4) 1.0 Uiso 0.028(4) 4
C O(3) 0.21548(7) 0.42881 0.7704(2) 1.0 Uiso 0.028(4) 8
C C(1) 0.28452(7) 0.42881 0.7120(2) 1.0 Uiso 0.028(4) 8
C C(2) 0.3190(1) 0.25 0.6829(1) 1.0 Uiso 0.028(4) 4
C C(3) 0.1053(1) 0.25 0.8634(1) 1.0 Uiso 0.028(4) 4
C C(4) 0.0726(3) 0.41967 0.8911(2) 1.0 Uiso 0.028(4) 8
C C(5) 0.3946(3) 0.25 0.6190(2) 1.0 Uiso 0.028(4) 4
C C(6) 0.4273(3) 0.41967 0.5913(4) 1.0 Uiso 0.028(4) 8
