# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Anna Magraso'
_publ_contact_author_email       A.M.SOLA@SMN.UIO.NO

_publ_section_title              
;
Crystal structure determination and characterization
of lanthanum tungstate prepared by freeze-drying
;
loop_
_publ_author_name
'Anna Magraso'
'C Frontera'
'David Marrero-Lopez'
'Pedro Nunez'

# Attachment 'lawo.CIF'

data_XLENS
_database_code_depnum_ccdc_archive 'CCDC 743094'

_cell_length_a                   11.17800

_cell_length_b                   11.17800

_cell_length_c                   11.17800

_cell_angle_alpha                90.0000

_cell_angle_beta                 90.0000

_cell_angle_gamma                90.0000

_symmetry_space_group_name_H-M   'F -4 3 m'

_symmetry_Int_Tables_number      216

loop_

_symmetry_equiv_pos_as_xyz

X,Y,Z
X,-Y,-Z
-X,Y,-Z
-X,-Y,Z
Y,Z,X
-Y,-Z,X
Y,-Z,-X
-Y,Z,-X
Z,X,Y
-Z,X,-Y
-Z,-X,Y
Z,-X,-Y
Y,X,Z
-Y,X,-Z
Y,-X,-Z
-Y,-X,Z
Z,Y,X
-Z,-Y,X
-Z,Y,-X
Z,-Y,-X
X,Z,Y
X,-Z,-Y
-X,-Z,Y
-X,Z,-Y
X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,-Z
-X+1/2,-Y+1/2,Z
Y+1/2,Z+1/2,X
-Y+1/2,-Z+1/2,X
Y+1/2,-Z+1/2,-X
-Y+1/2,Z+1/2,-X
Z+1/2,X+1/2,Y
-Z+1/2,X+1/2,-Y
-Z+1/2,-X+1/2,Y
Z+1/2,-X+1/2,-Y
Y+1/2,X+1/2,Z
-Y+1/2,X+1/2,-Z
Y+1/2,-X+1/2,-Z
-Y+1/2,-X+1/2,Z
Z+1/2,Y+1/2,X
-Z+1/2,-Y+1/2,X
-Z+1/2,Y+1/2,-X
Z+1/2,-Y+1/2,-X
X+1/2,Z+1/2,Y
X+1/2,-Z+1/2,-Y
-X+1/2,-Z+1/2,Y
-X+1/2,Z+1/2,-Y
X+1/2,Y,Z+1/2
X+1/2,-Y,-Z+1/2
-X+1/2,Y,-Z+1/2
-X+1/2,-Y,Z+1/2
Y+1/2,Z,X+1/2
-Y+1/2,-Z,X+1/2
Y+1/2,-Z,-X+1/2
-Y+1/2,Z,-X+1/2
Z+1/2,X,Y+1/2
-Z+1/2,X,-Y+1/2
-Z+1/2,-X,Y+1/2
Z+1/2,-X,-Y+1/2
Y+1/2,X,Z+1/2
-Y+1/2,X,-Z+1/2
Y+1/2,-X,-Z+1/2
-Y+1/2,-X,Z+1/2
Z+1/2,Y,X+1/2
-Z+1/2,-Y,X+1/2
-Z+1/2,Y,-X+1/2
Z+1/2,-Y,-X+1/2
X+1/2,Z,Y+1/2
X+1/2,-Z,-Y+1/2
-X+1/2,-Z,Y+1/2
-X+1/2,Z,-Y+1/2
X,Y+1/2,Z+1/2
X,-Y+1/2,-Z+1/2
-X,Y+1/2,-Z+1/2
-X,-Y+1/2,Z+1/2
Y,Z+1/2,X+1/2
-Y,-Z+1/2,X+1/2
Y,-Z+1/2,-X+1/2
-Y,Z+1/2,-X+1/2
Z,X+1/2,Y+1/2
-Z,X+1/2,-Y+1/2
-Z,-X+1/2,Y+1/2
Z,-X+1/2,-Y+1/2
Y,X+1/2,Z+1/2
-Y,X+1/2,-Z+1/2
Y,-X+1/2,-Z+1/2
-Y,-X+1/2,Z+1/2
Z,Y+1/2,X+1/2
-Z,-Y+1/2,X+1/2
-Z,Y+1/2,-X+1/2
Z,-Y+1/2,-X+1/2
X,Z+1/2,Y+1/2
X,-Z+1/2,-Y+1/2
-X,-Z+1/2,Y+1/2
-X,Z+1/2,-Y+1/2

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_symmetry_multiplicity

_atom_site_Wyckoff_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_occupancy

_atom_site_B_iso_or_equiv

_atom_site_thermal_displace_type

La1 La 4 a 0.00000 0.00000 0.00000 1.00000 1.100 Biso
La2 La 24 g -0.00400 0.25000 0.25000 0.92800 2.300 Biso
W1 W 4 b 0.50000 0.50000 0.50000 1.00000 1.300 Biso
O1a O 16 e 0.13760 0.13760 0.13760 1.00000 2.600 Biso
O1b O 16 e 0.86770 0.86770 0.86770 1.00000 1.000 Biso
O2a O 16 e 0.40050 0.40050 0.40050 0.65000 4.200 Biso
O2b O 16 e 0.59950 0.59950 0.59950 0.65000 4.200 Biso

#End of data


# Attachment 'comb-LWO25-f43m-extra-W-mod.cif'

##############################################################################
### FullProf-generated CIF output file (version: February 2008) ###
### Template of CIF submission form for structure report ###
##############################################################################

# This file has been generated using FullProf.2k taking one example of
# structure report provided by Acta Cryst. It is given as a 'template' with
# filled structural items. Many other items are left unfilled and it is the
# responsibility of the user to properly fill or suppress them. In principle
# all question marks '?' should be replaced by the appropriate text or
# numerical value depending on the kind of CIF item.
# See the document: cif_core.dic (URL: http://www.iucr.org) for details.

# Please notify any error or suggestion to:
# Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.

#=============================================================================
data_La5.5WO12
_database_code_depnum_ccdc_archive 'CCDC 745518'

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'La26.22 O32 W0.64, O20.51 W4'
_chemical_formula_sum            'La26.22 O52.51 W4.64'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         5335.99
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
La 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
W 0.48600 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F -4 3 M'
_symmetry_space_group_name_Hall  'F -4 2 3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 y,z,x
6 -y,-z,x
7 y,-z,-x
8 -y,z,-x
9 z,x,y
10 -z,x,-y
11 -z,-x,y
12 z,-x,-y
13 y,x,z
14 -y,x,-z
15 y,-x,-z
16 -y,-x,z
17 z,y,x
18 -z,-y,x
19 -z,y,-x
20 z,-y,-x
21 x,z,y
22 x,-z,-y
23 -x,-z,y
24 -x,z,-y
25 x+1/2,y+1/2,z
26 x+1/2,-y+1/2,-z
27 -x+1/2,y+1/2,-z
28 -x+1/2,-y+1/2,z
29 y+1/2,z+1/2,x
30 -y+1/2,-z+1/2,x
31 y+1/2,-z+1/2,-x
32 -y+1/2,z+1/2,-x
33 z+1/2,x+1/2,y
34 -z+1/2,x+1/2,-y
35 -z+1/2,-x+1/2,y
36 z+1/2,-x+1/2,-y
37 y+1/2,x+1/2,z
38 -y+1/2,x+1/2,-z
39 y+1/2,-x+1/2,-z
40 -y+1/2,-x+1/2,z
41 z+1/2,y+1/2,x
42 -z+1/2,-y+1/2,x
43 -z+1/2,y+1/2,-x
44 z+1/2,-y+1/2,-x
45 x+1/2,z+1/2,y
46 x+1/2,-z+1/2,-y
47 -x+1/2,-z+1/2,y
48 -x+1/2,z+1/2,-y
49 x+1/2,y,z+1/2
50 x+1/2,-y,-z+1/2
51 -x+1/2,y,-z+1/2
52 -x+1/2,-y,z+1/2
53 y+1/2,z,x+1/2
54 -y+1/2,-z,x+1/2
55 y+1/2,-z,-x+1/2
56 -y+1/2,z,-x+1/2
57 z+1/2,x,y+1/2
58 -z+1/2,x,-y+1/2
59 -z+1/2,-x,y+1/2
60 z+1/2,-x,-y+1/2
61 y+1/2,x,z+1/2
62 -y+1/2,x,-z+1/2
63 y+1/2,-x,-z+1/2
64 -y+1/2,-x,z+1/2
65 z+1/2,y,x+1/2
66 -z+1/2,-y,x+1/2
67 -z+1/2,y,-x+1/2
68 z+1/2,-y,-x+1/2
69 x+1/2,z,y+1/2
70 x+1/2,-z,-y+1/2
71 -x+1/2,-z,y+1/2
72 -x+1/2,z,-y+1/2
73 x,y+1/2,z+1/2
74 x,-y+1/2,-z+1/2
75 -x,y+1/2,-z+1/2
76 -x,-y+1/2,z+1/2
77 y,z+1/2,x+1/2
78 -y,-z+1/2,x+1/2
79 y,-z+1/2,-x+1/2
80 -y,z+1/2,-x+1/2
81 z,x+1/2,y+1/2
82 -z,x+1/2,-y+1/2
83 -z,-x+1/2,y+1/2
84 z,-x+1/2,-y+1/2
85 y,x+1/2,z+1/2
86 -y,x+1/2,-z+1/2
87 y,-x+1/2,-z+1/2
88 -y,-x+1/2,z+1/2
89 z,y+1/2,x+1/2
90 -z,-y+1/2,x+1/2
91 -z,y+1/2,-x+1/2
92 z,-y+1/2,-x+1/2
93 x,z+1/2,y+1/2
94 x,-z+1/2,-y+1/2
95 -x,-z+1/2,y+1/2
96 -x,z+1/2,-y+1/2

_cell_length_a                   11.18675(7)
_cell_length_b                   11.18675(7)
_cell_length_c                   11.18675(7)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     1399.948(15)
_cell_formula_units_Z            ?
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane
_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.91124
_diffrn_source_type              ? # Put here the diffractometer and site

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        1580
_pd_meas_2theta_range_min        0.00000
_pd_meas_2theta_range_max        157.89999
_pd_meas_2theta_range_inc        0.100063

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.5097
_pd_proc_ls_prof_wR_factor       6.2709
_pd_proc_ls_prof_wR_expected     3.7260

# The following profile R-factors are CORRECTED for background
# The sum is extended to all non-excluded points.
# These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       14.9681
_pd_proc_ls_prof_cwR_factor      12.5278
_pd_proc_ls_prof_cwR_expected    7.4436

# The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.8326
_pd_proc_ls_prof_echi2           2.8326

# Items related to LS refinement

_refine_ls_R_I_factor            5.7846
_refine_ls_number_reflns         90
_refine_ls_number_parameters     14
_refine_ls_number_restraints     2

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.9608
_pd_proc_2theta_range_max        158.8607
_pd_proc_2theta_range_inc        0.100063
_pd_proc_wavelength              1.911241

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
La1 0.00000 0.00000 0.00000 0.5(1) 1.00000 Biso La
La2 -0.0047(4) 0.25000 0.25000 0.5(2) 0.92617 Biso La
W 0.50000 0.50000 0.50000 0.5(1) 1.00000 Biso W
W2 0.75000 0.75000 0.75000 0.5(1) 0.052(9) Biso W
W3 0.168(10) 0.00000 0.00000 0.5(1) 0.018(4) Biso W
O1a 0.1368(6) 0.1368(6) 0.1368(6) 0.5(3) 0.99994 Biso O
O1b 0.8682(6) 0.8682(6) 0.8682(6) 0.5(1) 0.99994 Biso O
O2a 0.40055(17) 0.40055(17) 0.40055(17) 0.5(3) 0.641(17) Biso O
O2b 0.59945(17) 0.59945(17) 0.59945(17) 0.5(3) 0.641(17) Biso O

#loop_
# _atom_site_aniso_label
# _atom_site_aniso_U_11
# _atom_site_aniso_U_22
# _atom_site_aniso_U_33
# _atom_site_aniso_U_12
# _atom_site_aniso_U_13
# _atom_site_aniso_U_23
# _atom_site_aniso_type_symbol
# La2 -0.0181(19) 0.0218(12) 0.0218(12) 0.00000 0.00000 -0.0321(14) La
# O2a 0.078(5) 0.078(5) 0.078(5) -0.044(2) -0.044(2) -0.044(2) O
# O2b 0.078(5) 0.078(5) 0.078(5) -0.044(2) -0.044(2) -0.044(2) O
#
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O1a . . 2.651(7) yes
La1 O1b 1.666 1 2.554(7) yes
La2 O1a . . 2.390(7) yes
La2 O1b . 2.466 2.349(7) yes
La2 O2a . 28 2.651(3) yes
La2 O2b . 27.546 2.607(3) yes
W O2a . . 1.9269(19) yes
W O2b . . 1.9269(19) yes
W2 O1b . . 2.290(7) yes
W2 O2b . . 2.9171(19) yes

#loop_
# _geom_contact_atom_site_label_1
# _geom_contact_atom_site_label_2
# _geom_contact_distance
# _geom_contact_site_symmetry_1
# _geom_contact_site_symmetry_2
# _geom_contact_publ_flag
# ? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
La2 W2 La2 . . . 90.00(16) no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#=============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./