#------------------------------------------------------------------------------
#$Date: 2012-10-17 12:20:09 +0300 (Wed, 17 Oct 2012) $
#$Revision: 68100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/12/1101222.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_1101222
loop_
_publ_author_name
      'Lionel Beitone'
      'Clarisse Huguenard'
      'Axel Gansm\"uller'
      'Marc Henry'
      'Francis Taulelle'
      'Thierry Loiseau'
      'G\'erard F\'erey'
_publ_section_title
;
Order-Disorder in the Super-Sodalite Zn3Al6(PO4)12, 4tren, 17H2O
(MIL-74): A Combined XRD-NMR Assessment
;
_journal_name_full
   'Journal of the American Chemical Society'
_journal_volume          125
_journal_page_first      9102
_journal_page_last       9110
_journal_year            2003


_chemical_formula_sum            'C24 H118 Al6 N16 O65 P12 Zn3'
_chemical_formula_weight         2400.97
_chemical_name_common            MIL-74
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
_symmetry_space_group_name_Hall  'P -4n 2 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.79420(10)
_cell_length_b                   16.79420(10)
_cell_length_c                   16.79420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4736.72(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.683
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1101222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.0000 0.5000 0.0000 0.0143(3) Uani 1 4 d S . .
Al2 Al 0.2500 0.5000 0.0000 0.0188(3) Uiso 0.626(5) 4 d SP . .
Zn2 Zn 0.2500 0.5000 0.0000 0.0188(3) Uiso 0.374(5) 4 d SP . .
Al3 Al 0.0000 0.5000 0.2500 0.0118(2) Uiso 0.542(5) 4 d SP . .
Zn3 Zn 0.0000 0.5000 0.2500 0.0118(2) Uiso 0.458(5) 4 d SP . .
P P 0.12289(4) 0.43554(4) 0.12217(4) 0.01811(16) Uani 1 1 d . . .
O1 O 0.14597(14) 0.35132(13) 0.14297(15) 0.0355(5) Uani 1 1 d . . .
O2 O 0.19471(11) 0.48395(13) 0.09007(13) 0.0312(5) Uani 1 1 d . . .
O2A O 0.09342(13) 0.48318(13) 0.19447(11) 0.0323(6) Uani 1 1 d . . .
O3 O 0.05757(12) 0.56458(13) -0.05792(12) 0.0296(4) Uani 1 1 d . . .
N1 N 0.30224(15) 0.30224(15) 0.30224(15) 0.0257(8) Uani 1 3 d S . .
C1 C 0.3237(6) 0.2583(5) 0.3749(5) 0.0529(19) Uani 0.50 1 d P . .
C1A C 0.3743(3) 0.2570(3) 0.3242(3) 0.0220(10) Uani 0.50 1 d P . .
C2 C 0.1408(2) 0.6752(2) 0.1422(2) 0.0375(7) Uani 1 1 d . . .
N2 N 0.12761(16) 0.30645(16) 0.30453(16) 0.0339(5) Uani 1 1 d . . .
O1W O 0.5000 0.5000 0.5000 0.111(6) Uani 1 12 d S . .
O2W O 0.5936(4) 0.5936(4) 0.5936(4) 0.105(3) Uani 1 3 d S . .
O3W O 0.5484(5) 0.5578(5) 0.7415(4) 0.237(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0118(5) 0.0179(6) 0.0133(6) 0.000 0.000 0.000
P 0.0181(4) 0.0191(3) 0.0171(4) 0.0013(2) -0.0008(2) 0.0020(2)
O1 0.0380(13) 0.0229(9) 0.0456(14) 0.0071(9) -0.0104(10) 0.0066(9)
O2 0.0257(10) 0.0297(13) 0.0382(12) -0.0017(8) 0.0057(8) -0.0044(8)
O2A 0.0372(11) 0.0357(14) 0.0241(10) -0.0035(8) 0.0079(8) -0.0040(9)
O3 0.0289(10) 0.0308(10) 0.0291(10) 0.0022(9) 0.0117(8) -0.0014(9)
N1 0.0257(8) 0.0257(8) 0.0257(8) 0.0011(9) 0.0011(9) 0.0011(9)
C1 0.059(5) 0.052(5) 0.048(4) 0.005(4) -0.009(4) -0.001(4)
C1A 0.014(2) 0.026(3) 0.026(3) 0.006(2) -0.004(2) 0.002(2)
C2 0.0390(19) 0.0373(16) 0.0362(18) -0.0131(15) -0.0044(12) -0.0050(15)
N2 0.0260(11) 0.0375(15) 0.0383(15) 0.0030(10) 0.0073(12) 0.0053(12)
O1W 0.111(6) 0.111(6) 0.111(6) 0.000 0.000 0.000
O2W 0.105(3) 0.105(3) 0.105(3) -0.001(3) -0.001(3) -0.001(3)
O3W 0.306(11) 0.339(11) 0.065(3) -0.046(5) -0.033(4) -0.152(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.749(2) 3 ?
Al1 O3 1.749(2) . ?
Al1 O3 1.749(2) 2_565 ?
Al1 O3 1.749(2) 4_565 ?
Al2 O2 1.795(2) 18 ?
Al2 O2 1.795(2) 4_565 ?
Al2 O2 1.795(2) . ?
Al2 O2 1.795(2) 19_554 ?
Zn2 O2 1.795(2) 18 ?
Zn2 O2 1.795(2) 4_565 ?
Zn2 O2 1.795(2) . ?
Zn2 O2 1.795(2) 19_554 ?
Al3 O2A 1.847(2) 16 ?
Al3 O2A 1.847(2) 2_565 ?
Al3 O2A 1.847(2) . ?
Al3 O2A 1.847(2) 15_455 ?
Zn3 O2A 1.847(2) 16 ?
Zn3 O2A 1.847(2) 2_565 ?
Zn3 O2A 1.847(2) . ?
Zn3 O2A 1.847(2) 15_455 ?
P O1 1.508(2) . ?
P O2A 1.536(2) . ?
P O3 1.539(2) 4_565 ?
P O2 1.551(2) . ?
O3 P 1.539(2) 4_565 ?
N1 C1 1.471(9) 9 ?
N1 C1 1.471(9) 5 ?
N1 C1 1.471(9) . ?
N1 C1A 1.477(5) 5 ?
N1 C1A 1.477(5) 9 ?
N1 C1A 1.477(5) . ?
C1 C1A 1.202(11) . ?
C1 C2 1.530(10) 23_545 ?
C1 C1A 1.576(10) 9 ?
C1A C2 1.519(6) 23_545 ?
C1A C1 1.576(10) 5 ?
C2 N2 1.491(5) 16 ?
C2 C1A 1.519(6) 23 ?
C2 C1 1.530(10) 23 ?
N2 C2 1.491(5) 15_455 ?