# 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        'Paul-Alain Jaffres'
_publ_contact_author_email       PJAFFRES@UNIV-BREST.FR

_publ_section_title              
;
Remarkable thermal stability of Eu(4-phosphonobenzoate):
Structure investigations and luminescence properties.
;
loop_
_publ_author_name
'Paul-Alain Jaffres'
'Nicolas Barrier'
'S Boudin'
'Philippe Boullay'
'V. Caignaert'
;
V.Dorcet
;
'G Hix'
'Jean-Michel Rueff'

##############################################################################
### 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_EuPO3C6H4COO
_database_code_depnum_ccdc_archive 'CCDC 736939'

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     EuPO3C6H4CO2
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C7 H4 Eu O5 P'
_chemical_formula_weight         351.04
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
eu+3 23.74970 2.22258 20.37450 0.16394 11.85090 11.31100 3.26503 22.99660
0.75934 -7.71800 11.27600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p 6.43450 1.90670 4.17910 27.15700 1.78000 0.52600 1.49080 68.16450 1.11490
0.28300 0.43400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P N 21 A'
_symmetry_space_group_name_Hall  'P -2ac -2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x+1/2,y+1/2,z+1/2
-x,y+1/2,-z
x+1/2,y,-z+1/2

_cell_length_a                   20.3995(6)
_cell_length_b                   7.06565(9)
_cell_length_c                   5.45584(11)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     786.38(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293

_pd_spec_mounting                'flat plate sample'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet

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

# 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.

_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           X-ray
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.54059
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             cont

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

_pd_meas_number_of_points        5976
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        59.99390
_pd_meas_2theta_range_inc        0.009204

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

# 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_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     no

# 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        2.5108
_pd_proc_ls_prof_wR_factor       3.4455
_pd_proc_ls_prof_wR_expected     1.8397

# 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       27.3873
_pd_proc_ls_prof_cwR_factor      18.5007
_pd_proc_ls_prof_cwR_expected    9.8780

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

_pd_proc_ls_prof_chi2            3.5078
_pd_proc_ls_prof_echi2           3.6564

# Items related to LS refinement

_refine_ls_R_I_factor            12.2435
_refine_ls_number_reflns         160
_refine_ls_number_parameters     50
_refine_ls_number_restraints     6

# 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        4.9915
_pd_proc_2theta_range_max        59.9854
_pd_proc_2theta_range_inc        0.009204
_pd_proc_wavelength              1.540590

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

_computing_structure_solution    FOX
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ATOMS/ORTEP

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

# 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
Eu1 0.52752(16) 0.25000 0.1458(6) 0.00314(15) 1.00000 Uiso Eu+3
C1 0.3414(4) 0.262(4) 0.7393(16) 0.0176(15) 1.00000 Uiso C
C2 0.2988(4) 0.221(2) 0.5420(11) 0.0176(15) 1.00000 Uiso C
C3 0.2301(5) 0.234(5) 0.5758(14) 0.0176(15) 1.00000 Uiso C
C4 0.2044(3) 0.2887(17) 0.803(2) 0.0176(15) 1.00000 Uiso C
C5 0.2472(4) 0.3275(14) 0.9950(16) 0.0176(15) 1.00000 Uiso C
C6 0.3149(4) 0.3148(16) 0.9689(11) 0.0176(15) 1.00000 Uiso C
C7 0.1309(3) 0.2934(15) 0.8509(10) 0.0176(15) 1.00000 Uiso C
O8 0.10575(16) 0.261(3) 0.6448(6) 0.0148(8) 1.00000 Uiso O
O9 0.10465(19) 0.2745(17) 1.0556(7) 0.0148(8) 1.00000 Uiso O
P10 0.43028(10) 0.2428(11) 0.6955(4) 0.0068(9) 1.00000 Uiso P
O11 0.4568(4) 0.3945(7) 0.8515(12) 0.0148(8) 1.00000 Uiso O
O12 0.45225(17) 0.263(2) 0.4231(7) 0.0148(8) 1.00000 Uiso O
O13 0.4575(4) 0.0530(7) 0.7863(10) 0.0148(8) 1.00000 Uiso O
H14 0.31960 0.17990 0.36040 0.02280 1.00000 Uiso H
H15 0.19550 0.19970 0.42260 0.02280 1.00000 Uiso H
H16 0.22970 0.37380 1.18530 0.02280 1.00000 Uiso H
H17 0.34790 0.34670 1.12940 0.02280 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================
# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./