##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      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

# start Validation Reply Form
_vrf_PUBL024_GLOBAL
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: Authors Contributions:
M.R. and J-M.T. carried out the synthesis, the electrochemical work and designed the research approach;
M.R., G.R., J-N.C. collected and analysed the XRD and NPD patterns;
A.M.A. and G.V.T. collected and analysed the SAED patterns;
M.R. and M.T.S. collected and analysed the M\"ossbauer spectra;
M.R., J-M.T., G.R., J-N.C., A.M.A. and M.T.S. wrote the manuscript;
all authors discussed the experiments and final manuscript.
;
# end Validation Reply Form

#Added by publCIF (ven. 5. juil. 19:24:05 2013)


_audit_update_record
;
2013-07-05 # Formatted by publCIF
;
#=============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
?
_journal_techeditor_code             ?
_journal_techeditor_notes
?
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Jean-Marie Tarascon'
_publ_contact_author_email           jean-marie.tarascon@u-picardie.fr
_publ_contact_author_address
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;

_publ_requested_journal            'Journal of Materals Chemistry A'

# Definition of non standard CIF items (Reliability indices used in FULLPROF)

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Design of new electrode materials for Li-ion and Na-ion batteries from the
Bloedite mineral Na2Mg(SO4)2•4H2O
;
_publ_section_title_footnote
.

# 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_address
_publ_author_footnote
_publ_author_email
'Reynaud, Marine'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
marine.reynaud@u-picardie.fr
;
'Rousse, Gwenaelle'
;
Institut de Mineralogie et de Physique des Milieux Condenses,
Universite Pierre et Marie Curie,
CNRS UMR 7590,
4 Place Jussieu,
75252 Paris Cedex 05,
France.
;
.
;
gwenaelle.rousse@impmc.upmc.fr
;
'Abakumov, Artem M.'
;
Electron Microscopy for Materials Science,
University of Antwerp,
Groenenborgerlaan 171,
B-2020 Antwerp,
Belgium.
;
.
;
artem.abakumov@ua.ac.be
;
'Sougrati, Moulay T.'
;
Institut Charles Gerhardt-Laboratoire des Agregats, Interfaces et Materiaux pour
l'Energie,
CNRS UMR 5253,
34095 Montpellier Cedex 5,
France.
;
.
;
moulay-tahar.sougrati@univ-montp2.fr
;
'Van Tendeloo, Gustaaf'
;
Electron Microscopy for Materials Science,
University of Antwerp,
Groenenborgerlaan 171,
B-2020 Antwerp,
Belgium.
;
.
;
staf.vantendeloo@ua.ac.be
;
'Chotard, Jean-Noel'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
jean-noel.chotard@u-picardie.fr
;
'Tarascon, Jean-Marie'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
jean-marie.tarascon@u-picardie.fr
;


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

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_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_Na2CoSO42_Reynaud

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

# 5. CHEMICAL DATA

_chemical_name_systematic	    'disodium cobalt bis(sulfate(VI))'
_chemical_name_common             'alpha Na2CoSO42'
_chemical_formula_moiety          '(Na +)2, (Co 2+), (S O4 2-)2'
_chemical_formula_structural      'Na2 Co (S O4)2'
_chemical_formula_sum             'Co1 Na2 O8 S2'
_chemical_formula_weight          297.04
_exptl_crystal_density_diffrn     2.87
_chemical_compound_source         synthetic

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'

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

_cell_length_a                       23.2622(7)
_cell_length_b                       10.3057(3)
_cell_length_c                       17.4047(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     98.9719(19)
_cell_angle_gamma                    90.00000
_cell_volume                         4121.4(2)
_cell_formula_units_Z                24
_cell_measurement_temperature        298

_pd_char_colour                   purple       # use ICDD colour descriptions



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

# 7. EXPERIMENTAL DATA

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
 powder diffraction data
;

loop_   _pd_block_diffractogram_id
 2013-07-05T18:00|Na2CoSO42_Reynaud_NPD|MR|D2B_ILL_France
 2012-07-05T18:00|Na2CoSO42_Reynaud_SXRD|MR|CRISTAL_SOLEIL_France

# 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
;
D2B diffractometer, Institut Laue Langevin (ILL), Grenoble, France
;

_pd_calibration_special_details           # description of the method used
.                                         # to calibrate the instrument

_diffrn_ambient_temperature          298
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'neutron'
_diffrn_radiation_wavelength           1.594
_diffrn_source_type               'nuclear reactor'
_diffrn_radiation_monochromator      'Ge 335'
_diffrn_measurement_device_type      'D2B diffractometer at ILL'
_diffrn_detector                     '128 3He counting tubes'
_diffrn_detector_type                '128 3He counting tubes'

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

_pd_meas_number_of_points         3198
_pd_meas_2theta_range_min         0.10000
_pd_meas_2theta_range_max         159.95000
_pd_meas_2theta_range_inc         0.050018

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

# 8. REFINEMENT DATA

_refine_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
 powder diffraction data
;

_refine_ls_goodness_of_fit_all 1.81

loop_
    _atom_type_symbol
    _atom_type_scat_length_neutron
    _atom_type_scat_source
S      0.28470 V.F._Sears_Neutron_News_3_26_(1992)
CO     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
NA     0.36300 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)


_refine_ls_hydrogen_treatment 	refall

# 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      'Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_background_function
;
linear interpolation between selected background points
;

#  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                2.0372
_pd_proc_ls_prof_wR_factor               2.5406
_pd_proc_ls_prof_wR_expected             1.4063

#  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                8.1308
_pd_proc_ls_prof_cwR_factor               8.5256
_pd_proc_ls_prof_cwR_expected             4.7192

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

_pd_proc_ls_prof_chi2                 3.2638
_pd_proc_ls_prof_echi2                3.2638

#  Items related to LS refinement

_refine_ls_R_I_factor                 5.4948
_refine_ls_number_reflns                  4179
_refine_ls_number_parameters               132
_refine_ls_number_restraints                24

# 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                0.2591
_pd_proc_2theta_range_max              160.1091
_pd_proc_2theta_range_inc              0.050018
_pd_proc_wavelength                    1.594000


# 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     VESTA

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

# 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
 Co1   0.4288(2)   0.1048(4)   0.0600(3)  -0.0012(4)   1.00000    Uiso CO
 Co2   0.4002(2)   0.3842(5)   0.2728(3)  -0.0012(4)   1.00000    Uiso CO
 Co3   0.2359(2)   0.1286(4)   0.1198(3)  -0.0012(4)   1.00000    Uiso CO
 Na1   0.00000     0.1442(17)  0.25000     0.0221(11)  1.00000    Uiso NA
 Na2   0.1683(6)   0.3396(10)  0.4275(7)   0.0221(11)  1.00000    Uiso NA
 Na3   0.4007(6)   0.1072(11)  0.3955(7)   0.0221(11)  1.00000    Uiso NA
 Na4   0.0626(5)   0.1176(11)  0.0774(7)   0.0221(11)  1.00000    Uiso NA
 Na5   0.2392(5)   0.3788(12)  0.2338(7)   0.0221(11)  1.00000    Uiso NA
 Na6   0.00000     0.5889(16)  0.25000     0.0221(11)  1.00000    Uiso NA
 Na7   0.3365(6)   0.4486(9)   0.0720(8)   0.0221(11)  1.00000    Uiso NA
 S11a   0.4735(3)   0.3789(6)   0.1246(3)  -0.0009(6)   1.00000    Uiso S
 O11a   0.4763(5)   0.2387(7)   0.1319(6)   0.0007(3)   1.00000    Uiso O
 O21a   0.0325(3)   0.0738(10)  0.6431(6)   0.0007(3)   1.00000    Uiso O
 O31a   0.4438(5)   0.4210(10)  0.0502(5)   0.0007(3)   1.00000    Uiso O
 O41a   0.4428(5)   0.4327(10)  0.1843(6)   0.0007(3)   1.00000    Uiso O
 S11b   0.1901(2)   0.3779(6)   0.0249(3)  -0.0009(6)   1.00000    Uiso S
 O11b   0.3531(4)   0.2076(9)   0.0191(6)   0.0007(3)   1.00000    Uiso O
 O21b   0.1676(4)   0.5058(8)   0.0388(6)   0.0007(3)   1.00000    Uiso O
 O31b   0.2109(5)   0.3209(10)  0.1024(5)   0.0007(3)   1.00000    Uiso O
 O41b   0.2559(4)   0.1065(11)  0.0089(6)   0.0007(3)   1.00000    Uiso O
 S11c   0.3619(3)   0.1042(6)   0.2144(3)  -0.0009(6)   1.00000    Uiso S
 O11c   0.3143(4)   0.1850(10)  0.1754(6)   0.0007(3)   1.00000    Uiso O
 O21c   0.3430(4)   0.0100(10)  0.2692(5)   0.0007(3)   1.00000    Uiso O
 O31c   0.4077(4)   0.1868(9)   0.2573(6)   0.0007(3)   1.00000    Uiso O
 O41c   0.3875(4)   0.0311(9)   0.1552(5)   0.0007(3)   1.00000    Uiso O
 S11d   0.1818(3)   0.1047(6)   0.5879(3)  -0.0009(6)   1.00000    Uiso S
 O11d   0.1579(4)   0.0246(8)   0.0748(6)   0.0007(3)   1.00000    Uiso O
 O21d   0.2604(4)   0.4237(10)  0.3706(6)   0.0007(3)   1.00000    Uiso O
 O31d   0.3511(4)   0.3155(10)  0.3633(6)   0.0007(3)   1.00000    Uiso O
 O41d   0.1868(5)   0.1795(11)  0.5185(5)   0.0007(3)   1.00000    Uiso O
 S11e   0.0047(3)   0.3694(6)   0.4150(3)  -0.0009(6)   1.00000    Uiso S
 O11e   0.0108(5)   0.4901(8)   0.1289(5)   0.0007(3)   1.00000    Uiso O
 O21e   0.0601(4)   0.3909(10)  0.4641(5)   0.0007(3)   1.00000    Uiso O
 O31e   0.0393(4)   0.3412(11)  0.0338(6)   0.0007(3)   1.00000    Uiso O
 O41e   0.0069(5)   0.2610(9)   0.3636(6)   0.0007(3)   1.00000    Uiso O
 S11f   0.1624(3)   0.1104(6)   0.2667(3)  -0.0009(6)   1.00000    Uiso S
 O11f   0.3246(5)   0.4752(7)   0.2093(6)   0.0007(3)   1.00000    Uiso O
 O21f   0.1604(5)   0.1857(11)  0.3374(5)   0.0007(3)   1.00000    Uiso O
 O31f   0.1073(4)   0.0995(11)  0.2157(6)   0.0007(3)   1.00000    Uiso O
 O41f   0.2094(4)   0.1589(11)  0.2279(6)   0.0007(3)   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_distance
   _geom_bond_site_symmetry_2
Co1   O11a  2.077(10)         .
Co1   O11b  2.094(10)         .
Co1   O41c  2.195(11)         .
Co1   O11e  2.413(11)     5_545
Co1   O21e  2.283(11)     6_545
Co1   O31e  1.992(12)     7_555
Co2   O21a  2.027(9)      7_556
Co2   O41a  2.036(13)         .
Co2   O31c  2.079(11)         .
Co2   O31d  2.219(12)         .
Co2   O11f  2.153(11)         .
Co2   O31f  2.254(13)     6_555
Co3   O31b  2.089(11)         .
Co3   O41b  2.085(12)         .
Co3   O11c  2.022(10)         .
Co3   O11d  2.158(10)         .
Co3   O21d  2.135(11)     6_545
Co3   O41f  2.110(12)         .
S11a  O11a  1.462(10)         .
S11a  O21a  1.451(10)     8_554
S11a  O31a  1.446(10)         .
S11a  O41a  1.470(13)         .
S11b  O11b  1.469(10)     7_555
S11b  O21b  1.463(11)         .
S11b  O31b  1.492(10)         .
S11b  O41b  1.486(12)     7_555
S11c  O11c  1.473(11)         .
S11c  O21c  1.487(12)         .
S11c  O31c  1.481(11)         .
S11c  O41c  1.486(11)         .
S11d  O11d  1.458(10)     4_555
S11d  O21d  1.460(11)     7_556
S11d  O31d  1.490(12)     7_556
S11d  O41d  1.465(11)         .
S11e  O11e  1.486(10)     2_555
S11e  O21e  1.455(11)         .
S11e  O31e  1.497(13)     2_555
S11e  O41e  1.448(12)         .
S11f  O11f  1.483(10)     6_545
S11f  O21f  1.473(11)         .
S11f  O31f  1.452(11)         .
S11f  O41f  1.470(13)         .

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_3
O11a  Co1 O11b  102.0(7)       .       .
O11a  Co1 O41c  91.6(7)        .       .
O11a  Co1 O11e  73.7(5)        .       5_545
O11a  Co1 O21e  134.3(7)       .      6.545
O11a  Co1 O31e  94.6(8)        .      7_555
O11b  Co1 O41c  89.4(6)        .    .
O11b  Co1 O11e  170.0(8)       .   5_545
O11b  Co1 O21e  123.2(7)       .   6_545
O11b  Co1 O31e  88.8(7)        .   7_555
O41c  Co1 O11e  81.7(6)        .   5_545
O41c  Co1 O21e  83.0(6)        .   6_545
O41c  Co1 O31e  173.8(9)      .   7_555
O11e  Co1 O21e  60.5(5)       5_545   6_545
O11e  Co1 O31e  100.5(7)      5_545   7_555
O21e  Co1 O31e  93.0(7)      6_545 7_555
O21a  Co2 O41a  94.9(8)        7_556 .
O21a  Co2 O31c  103.6(7)       7_556 .
O21a  Co2 O31d  88.7(6)        7_556 .
O21a  Co2 O11f  139.6(8)       7_556 .
O21a  Co2 O31f  77.5(6)       7_556 6_555
O41a  Co2 O31c  94.7(8)        . .
O41a  Co2 O31d  174.8(10)     . .
O41a  Co2 O11f  87.5(8)      . .
O41a  Co2 O31f  83.0(7)         . 6_555
O31c  Co2 O31d  80.8(7)         . .
O31c  Co2 O11f  116.4(7)        . .
O31c  Co2 O31f  177.5(9)       . 6_555
O31d  Co2 O11f  92.1(7)        . .
O31d  Co2 O31f  101.4(8)       . 6-555
O11f  Co2 O31f  62.7(6)       . 6-555

O31b  Co3 O41b  93.9(8)       . .
O31b  Co3 O11c  90.3(7)        . .
O31b  Co3 O11d  103.0(7)      . .
O31b  Co3 O21d  166.1(9)       . 6_545
O31b  Co3 O41f  82.8(7)        . .
O41b  Co3 O11c  99.4(7)        . .
O41b  Co3 O11d  84.5(7)        . .
O41b  Co3 O21d  87.2(7)        . 6_545
O41b  Co3 O41f  175.3(10)      . .
O11c  Co3 O11d  166.0(8)       . .
O11c  Co3 O21d  103.2(7)       . 6_545
O11c  Co3 O41f  84.0(7)        . .
O11d  Co3 O21d  63.4(5)       . 6_545
O11d  Co3 O41f  93.0(7)       . .
O21d  Co3 O41f  95.3(8)     6_545 .
O11a S11a O21a  106.8(10)      . 8_554
O11a S11a O31a  112.9(10)      . .
O11a S11a O41a  109.6(11)      . .
O21a S11a O31a  113.8(10)      8_554 .
O21a S11a O41a  105.4(11)      8_554 .
O31a S11a O41a  108.0(11)      . .
O11b S11b O21b  113.6(10)      7_555 .
O11b S11b O31b  109.7(10)      7_555 .
O11b S11b O41b  114.4(11)      7_555 7_555
O21b S11b O31b  106.4(10)      . .
O21b S11b O41b  108.5(11)      . 7_555
O31b S11b O41b  103.4(11)      . 7_555
O11c S11c O21c  113.3(11)      . .
O11c S11c O31c  109.8(10)       . .
O11c S11c O41c  108.9(11)       . .
O21c S11c O31c  108.5(11)       . .
O21c S11c O41c  108.0(10)       . .
O31c S11c O41c  108.2(10)      . .
O11d S11d O21d  101.2(10)      4_555 7_556
O11d S11d O31d  112.5(11)      4_555 7_556
O11d S11d O41d  115.9(11)      4_555 .
O21d S11d O31d  110.3(11)      7_556 7_556
O21d S11d O41d  109.4(11)      7_556 .
O31d S11d O41d  107.4(11)      7_556 .
O11e S11e O21e  107.4(10)       2_555 .
O11e S11e O31e  110.0(11)       2_555 2_555
O11e S11e O41e  111.2(10)      2_555 .
O21e S11e O31e  107.8(11)      . 2_555
O21e S11e O41e  111.9(11)      . .
O31e S11e O41e  108.5(12)       2_555 .
O11f S11f O21f  107.2(10)      6_545 .
O11f S11f O31f  102.9(10)      6_545 .
O11f S11f O41f  108.7(11)      6_545 .
O21f S11f O31f  114.7(11)      . .
O21f S11f O41f  109.5(12)        . .
O31f S11f O41f  113.3(11)         . .

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

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

#==============================================
# Powder diffraction pattern number   1
#==============================================

data_Na2CoSO42_Reynaud_NPD

_pd_block_id     2013-07-05T18:00|Na2CoSO42_Reynaud_NPD|MR|D2B_ILL_France
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
powder diffraction 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.

_pd_instr_location
;
D2B diffractometer, Institut Laue Langevin (ILL), Grenoble, France
;
_pd_calibration_special_details           # description of the method used
.                                          # to calibrate the instrument


_diffrn_ambient_temperature       298
_diffrn_source                    'nuclear reactor'
_diffrn_source_type               'nuclear reactor'
_diffrn_radiation_type           'neutron'
_diffrn_radiation_probe                neutron
_diffrn_radiation_wavelength           1.594
_diffrn_measurement_device_type   'D2B diffractometer at ILL'
_diffrn_detector                  '128 3He counting tubes'
_diffrn_detector_type             '128 3He counting tubes'

# 10. Specimen size and mounting information

#  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                2.0372
_pd_proc_ls_prof_wR_factor               2.5406
_pd_proc_ls_prof_wR_expected             1.4063

#  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                8.1308
_pd_proc_ls_prof_cwR_factor               8.5256
_pd_proc_ls_prof_cwR_expected             4.7192

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

_pd_proc_ls_prof_chi2                 3.2638
_pd_proc_ls_prof_echi2                3.2638


_pd_proc_ls_peak_cutoff 0.00500
_pd_calc_method  "   Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min       0.100000
_pd_meas_2theta_range_max     159.949997
_pd_meas_2theta_range_inc       0.050018
_pd_proc_2theta_range_min       0.259066
_pd_proc_2theta_range_max     160.109070
_pd_proc_2theta_range_inc       0.050018

loop_
    _atom_type_symbol
    _atom_type_scat_length_neutron
    _atom_type_scat_source
S      0.28470 V.F._Sears_Neutron_News_3_26_(1992)
CO     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
NA     0.36300 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)


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


#==============================================
# Powder diffraction pattern number   2
#==============================================

data_Na2CoSO42_Reynaud_SXRD

_pd_block_id
 2012-07-05T18:00|Na2CoSO42_Reynaud_SXRD|MR|CRISTAL_SOLEIL_France
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
powder diffraction 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.

_pd_instr_location
;
CRISTAL Beamline, SOLEIL Synchrotron, Paris, France
;
_pd_calibration_special_details           # description of the method used
.                                          # to calibrate the instrument


_diffrn_ambient_temperature       298
_diffrn_source                    'Synchrotron - U20 undulator'
_diffrn_source_type               'Synchrotron - U20 undulator'
_diffrn_radiation_type           'x-ray'
_diffrn_radiation_probe                x-ray
_diffrn_radiation_wavelength           0.6681
_diffrn_measurement_device_type
;
2-circle diffractometer of the CRISTAL beamline at SOLEIL
;
_diffrn_detector                  '21-Si(111) crystal analyser'
_diffrn_detector_type             '21-Si(111) crystal analyser'


# 10. Specimen size and mounting information

#  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                4.5790
_pd_proc_ls_prof_wR_factor               5.9610
_pd_proc_ls_prof_wR_expected             4.7005

#  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               11.7057
_pd_proc_ls_prof_cwR_factor              11.7142
_pd_proc_ls_prof_cwR_expected             9.2372

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

_pd_proc_ls_prof_chi2                 1.6082
_pd_proc_ls_prof_echi2                1.6205

_pd_proc_ls_peak_cutoff 0.00500
_pd_calc_method  "   Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min       0.000000
_pd_meas_2theta_range_max      48.998001
_pd_meas_2theta_range_inc       0.001999
_pd_proc_2theta_range_min       0.003334
_pd_proc_2theta_range_max      49.001335
_pd_proc_2theta_range_inc       0.001999

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

