##############################################################################
###      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_global
#=============================================================================
 

 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            'Alan Woodland, cif by D.M.Trots'  #
_publ_contact_author_address            # Address of author for correspondence
; 'Institut fuer Geowissenschaften, Uni Frankfurt, 60438 Frankfurt'
;
_publ_contact_author_email           'woodland@em.uni-frankfurt.de'
_publ_contact_author_fax             '++49 (0)69 798-40121'
_publ_contact_author_phone           '++49 (0)69 798-40119'
 

_publ_requested_journal              'Submitted to American Mineralogist'

 
 
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'In situ observation of the breakdown of Fe3O4 to Fe4O5 and Fe2O3 at HP/HT'
;
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.
 
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
' A. Woodland et al.'    #<--'Last name, first name' 
;
; 
; 
;

#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;          
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;
 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_Fe4O5                         
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Fe4O5'
_chemical_formula_moiety          ?
_chemical_formula_structural      'Fe16O20'
_chemical_formula_analytical      'Fe4O5'
_chemical_formula_iupac           Fe4O5
_chemical_formula_sum             'Fe4 O5'
_chemical_formula_weight          303.388
_chemical_melting_point           ?
_chemical_compound_source         'Multianvil in-situ experiment'
_exptl_crystal_density_diffrn     	5.82
                                          # natural products
 
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          
fe    11.76950   4.76110   7.35730   0.30720   3.52220  15.35350
       2.30450  76.88050   1.03690   0.24400   0.54500
 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   0.00300   0.00400
 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       'C m c m'
_symmetry_space_group_name_Hall      '-C 2c 2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x,-y,-z'
'-x,y,-z+1/2'
'-x,-y,z+1/2'
'-x,-y,-z'
'-x,y,z'
'x,-y,z+1/2'
'x,y,-z+1/2'
'x+1/2,y+1/2,z'
'x+1/2,-y+1/2,-z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,z+1/2'
'-x+1/2,-y+1/2,-z'
'-x+1/2,y+1/2,z'
'x+1/2,-y+1/2,z+1/2'
'x+1/2,y+1/2,-z+1/2'
 
_cell_length_a                       2.87366(8)
_cell_length_b                       9.6940(3)
_cell_length_c                       12.4116(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         345.751(18)
_cell_formula_units_Z                4
_cell_measurement_temperature        ?
_cell_special_details
; ?
;
_pd_char_colour                   'black'
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
# 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_radiation_wavelength     0.375518
_diffrn_source                   'ID27 at ESRF'
_diffrn_radiation_type           synchrotron 
_diffrn_measurement_device_type      'Paris-Edinburgh pressure cell '

 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         1455
_pd_meas_2theta_range_min         5.00141
_pd_meas_2theta_range_max         25.28605
_pd_meas_2theta_range_inc         0.013961
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
 
#  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                4.6645
_pd_proc_ls_prof_wR_factor               7.4262
_pd_proc_ls_prof_wR_expected             8.9672
_refine_ls_goodness_of_fit_all           0.69
 

 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.7738
_refine_ls_number_reflns                   204
_refine_ls_number_parameters                32
_refine_ls_number_restraints                 0
 
# 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                5.0014
_pd_proc_2theta_range_max               25.2860
_pd_proc_2theta_range_inc              0.013961
_pd_proc_wavelength                    0.375518
 
 

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

_computing_structure_refinement      FULLPROF

 
#=============================================================================
 
# 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
 Fe1   0.00000     0.00000     0.00000     0.030(2)    1.00000    Uiso Fe  
 Fe2   0.00000     0.2619(5)   0.1176(3)   0.0317(11)  1.00000    Uiso Fe  
 Fe3   0.00000     0.5079(6)   0.25000     0.040(2)    1.00000    Uiso Fe  
 O1   0.00000     0.165(2)    0.25000     0.019(6)    1.00000    Uiso O   
 O2   0.00000     0.3577(15)  0.5485(14)  0.036(5)    1.00000    Uiso O   
 O3   0.00000     0.0937(17)  0.6448(11)  0.026(4)    1.00000    Uiso 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          

Fe1 Fe2 . . 2.9281(54) ?
 
 
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         
Fe1   O3   O3   .   .   .   180   ?