##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in the      #
# Journal of Applied Crystallography. It conforms to the requirements of     #
# Notes for Authors for the Journal of Applied Crystallography, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_global

_pd_block_id
  2012-10-01T00:00|BA025_DIP|Icamira|Rigaku

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-10-01T00:00
_audit_author_name                     Icamira
_audit_update_record
; 2012-10-01T00:00  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            'I. C. Nogueira'
_publ_contact_author_address         'Universidade Federal de Sao Carlos'
_publ_contact_author_email           isamiracosta@gmail.com
_publ_contact_author_fax             +55-16-33618214
_publ_contact_author_phone           +55-16-33615215
_publ_contact_letter                 xxx
_publ_requested_journal              'Journal Applied Crystallography'
_publ_requested_coeditor_name        'A. Borbely'
_publ_requested_category            'FI'

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?
_journal_date_recd_electronic        2013-01-13
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               2013-07-22
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               aj5215
_journal_coeditor_notes              ?
_journal_techeditor_notes            ?
_journal_coden_ASTM                  ?
_journal_name_full                   'Journal Applied Crystallography'
_journal_year                        2013
_journal_volume                      46
_journal_issue                       5
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              fa
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Rietveld refinement,morphology,optical properties of (Ba1-xSrx)MoO4 crystals
;

# 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
'Nogueira, I. C.'                              
'Nogueira, I. C.'
'Universidade Federal de Sao Carlos'

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

# 4. TEXT

_publ_section_synopsis
;  xx
;
_publ_section_abstract
; xx
;
_publ_section_comment
; xx
;
_publ_section_exptl_prep     
                             
; ; the precipitation method
;
_publ_section_exptl_refinement
; xx
;
_publ_section_references
; xx
;
_publ_section_figure_captions
; xx
;
_publ_section_acknowledgements
; xx
;

data_BA025_DIP_publ

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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                1
_pd_prep_pressure                 100
_pd_prep_temperature              298
_pd_char_colour                   white
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           25
_refine_ls_goodness_of_fit_all         1.92
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      irregular

_chemical_name_systematic
; ?
;
_chemical_name_common             'Barium strontium molybdate'
_chemical_formula_moiety          'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_structural      'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_analytical      'Ba0.19 Sr0.81 O4 Mo1'
_chemical_melting_point           1761
_chemical_compound_source         Scheelite
_symmetry_space_group_name_Hall   '-I4ad'
_exptl_crystal_F_000               276
_exptl_crystal_density_diffrn      4.69
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_cell_measurement_temperature     298
_cell_special_details             xx
_geom_special_details             xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     x

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

# 8. Phase information from GSAS

_pd_phase_name
                   "from C:/Ref_BSMO_4s_cop/Ba0.25_dip_cp/SrMoO4.cif"
_cell_length_a                         5.45711(5)
_cell_length_b                         5.45711
_cell_length_c                         12.25476(23)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           364.947(8)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "I 41/a"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y+3/4,+x+1/4,+z+1/4 
       3 -x+1/2,-y,+z+1/2 
       4 +y+3/4,-x+3/4,+z+3/4 
      -1 -x,-y,-z 
      -2 +y+1/4,-x+3/4,-z+3/4 
      -3 +x+1/2,+y,-z+1/2 
      -4 -y+1/4,+x+1/4,-z+1/4 
     101 +x+1/2,+y+1/2,+z+1/2 
     102 -y+1/4,+x+3/4,+z+3/4 
     103 -x,-y+1/2,+z 
     104 +y+1/4,-x+1/4,+z+1/4 
    -101 -x+1/2,-y+1/2,-z+1/2 
    -102 +y+3/4,-x+1/4,-z+1/4 
    -103 +x,+y+1/2,-z 
    -104 -y+3/4,+x+3/4,-z+3/4 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Sr
Sr1     0.0          0.25         0.625        0.80715    Uiso   0.01274   4
Mo
Mo1     0.0          0.25         0.125        1.0        Uiso   0.01274   4
O
O1      0.24695      0.12065      0.04611      1.0        Uiso   0.01274  16
Ba
Ba1     0.0          0.25         0.625        0.19285    Uiso   0.01274   4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba0.19 Mo O4 Sr0.81"
_chemical_formula_weight               257.14
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Sr1       Sr1             4.10259(5)  .      2_455  N
  Sr1       Sr1             4.10259(5)  .      2_555  N
  Sr1       Sr1             4.10259(5)  .      4_444  N
  Sr1       Sr1             4.10259(5)  .      4_454  N
  Sr1       Mo1           3.858760(30)  .      3_455  N
  Sr1       Mo1           3.858760(30)  .      3_465  N
  Sr1       Mo1           3.858760(30)  .      3_555  N
  Sr1       Mo1           3.858760(30)  .      3_565  N
  Sr1       O1            2.633020(20)  .      3_555  N
  Sr1       O1            2.608100(30)  .      4_455  N
  Sr1       O1            2.633020(20)  .     -2_555  N
  Sr1       O1            2.608100(30)  .     -3_455  N
  Sr1       O1            2.633020(20)  .    101_455  N
  Sr1       O1            2.608100(30)  .    102_545  N
  Sr1       O1            2.608100(30)  .   -101_444  N
  Sr1       O1            2.633020(20)  .   -104_334  N
  Mo1       O1            1.802510(20)  .      1_555  N
  Mo1       O1            1.802510(20)  .     -4_555  N
  Mo1       O1            1.802510(20)  .    103_555  N
  Mo1       O1            1.802510(20)  .   -102_344  N
  O1        Sr1           2.608100(30)  .      2_554  N
  O1        Sr1           2.633020(20)  .      3_554  N
  O1        Mo1           1.802510(20)  .      1_555  N
  O1        Ba1           2.608100(30)  .      2_554  N
  O1        Ba1           2.633020(20)  .      3_554  N
  Ba1       O1            2.633020(20)  .      3_555  N
  Ba1       O1            2.608100(30)  .      4_455  N
  Ba1       O1            2.633020(20)  .     -2_555  N
  Ba1       O1            2.608100(30)  .     -3_455  N
  Ba1       O1            2.633020(20)  .    101_455  N
  Ba1       O1            2.608100(30)  .    102_545  N
  Ba1       O1            2.608100(30)  .   -101_444  N
  Ba1       O1            2.633020(20)  .   -104_334  N
  Ba1       Ba1             4.10259(5)  .      2_455  N
  Ba1       Ba1             4.10259(5)  .      2_555  N
  Ba1       Ba1             4.10259(5)  .      4_444  N
  Ba1       Ba1             4.10259(5)  .      4_454  N
 
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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Sr1       Sr1       Sr1            83.3772(12)      2_455  .      2_555  N
  Sr1       Sr1       Sr1            123.8946(7)      2_455  .      4_444  N
  Sr1       Sr1       Sr1            123.8946(7)      2_455  .      4_454  N
  Sr1       Sr1       O1           128.53571(20)      2_455  .      3_555  N
  Sr1       Sr1       O1              38.7024(5)      2_455  .      4_455  N
  Sr1       Sr1       O1             103.6930(9)      2_455  .     -2_555  N
  Sr1       Sr1       O1            104.3747(11)      2_455  .     -3_445  N
  Sr1       Sr1       O1              85.7211(7)      2_455  .    101_455  N
  Sr1       Sr1       O1              65.1401(9)      2_455  .    102_334  N
  Sr1       Sr1       O1           162.27760(20)      2_455  .   -101_444  N
  Sr1       Sr1       O1                 38.2693      2_455  .   -104_445  N
  Sr1       Sr1       Ba1                    0.0      2_455  .      2_455  N
  Sr1       Sr1       Ba1            83.3772(12)      2_455  .      2_555  N
  Sr1       Sr1       Ba1            123.8946(7)      2_455  .      4_444  N
  Sr1       Sr1       Ba1            123.8946(7)      2_455  .      4_454  N
  Sr1       Sr1       Sr1            123.8946(7)      2_555  .      4_444  N
  Sr1       Sr1       Sr1            123.8946(7)      2_555  .      4_454  N
  Sr1       Sr1       O1                 38.2693      2_555  .     -2_555  N
  O1        Sr1       O1           147.55280(20)      3_555  .     4_455   N
  O1        Sr1       O1            97.74800(30)      3_555  .     -2_555  N
  O1        Sr1       O1             136.9171(8)      3_555  .    101_455  N
  O1        Sr1       O1             75.3170(10)      3_555  .    102_334  N
  O1        Sr1       O1            97.74800(30)      3_555  .   -104_445  N 
  O1        Sr1       O1              68.5935(4)      4_455  .     -2_555  N
  O1        Sr1       O1             75.3170(10)      4_455  .    101_455  N
  O1        Sr1       O1              76.9717(5)      4_455  .   -104_445  N 
  O1        Sr1       Ba1             38.7024(5)   -101_655  .      4_454  N
  Sr1       Sr1       Ba1            83.3772(12)      2_555  .      2_455  N
  Sr1       Sr1       O1                 38.2693      4_444  .      3_555  N
  Sr1       Sr1       Ba1            123.8946(7)      4_444  .      2_455  N
  O1        Mo1       O1             106.7186(5)      1_555  .     -4_555  N
  Sr1       O1        Sr1            103.0283(5)      2_554  .      3_554  N
  Sr1       O1        Mo1          136.14490(30)      2_554  .      1_555  N
  Sr1       O1        Ba1                    0.0      2_554  .      2_554  N
  Sr1       O1        Ba1            103.0283(5)      2_554  .      3_554  N
  Sr1       O1        Mo1            119.7360(8)      3_554  .      1_555  N
  Sr1       O1        Ba1            103.0283(5)      3_554  .      2_554  N
  Sr1       O1        Ba1                    0.0      3_554  .      3_554  N
  Mo1       O1        Ba1          136.14490(30)      1_555  .      2_554  N
  Mo1       O1        Ba1            119.7360(8)      1_555  .      3_554  N
  Ba1       O1        Ba1            103.0283(5)      2_554  .      3_554  N
  Sr1       Ba1       Sr1            83.3772(12)      2_455  .      2_555  N
  Sr1       Ba1       Sr1            123.8946(7)      2_455  .      4_444  N 
  Sr1       Ba1       Ba1                    0.0      2_455  .      2_455  N
  Sr1       Ba1       Ba1            83.3772(12)      2_455  .      2_555  N
  Sr1       Ba1       Ba1            123.8946(7)      2_455  .      4_444  N  
  O1        Ba1       O1           147.55280(20)      3_555  .      4_455  N
  O1        Ba1       O1            97.74800(30)      3_555  .     -2_555  N 
  O1        Ba1       O1             136.9171(8)      3_555  .    101_455  N
  O1        Ba1       O1             75.3170(10)      3_555  .    102_334  N
  O1        Ba1       O1            97.74800(30)      3_555  .   -104_445  N
  O1        Ba1       O1              68.5935(4)      4_455  .     -2_555  N
  O1        Ba1       O1             75.3170(10)      4_455  .    101_455  N
  O1        Ba1       O1              76.9717(5)      4_455  .   -104_445  N
  O1        Ba1       O1            97.74800(30)     -2_555  .    101_455  N
  O1        Ba1       O1             136.9171(8)     -2_555  .   -104_445  N
  O1        Ba1       O1              76.9717(5)    101_455  .   -101_444  N
  O1        Ba1       O1            97.74800(30)    101_455  .   -104_445  N
  O1        Ba1       O1              68.5935(4)    102_334  .   -104_445  N 
  O1        Ba1       Ba1             38.7024(5)   -101_655  .      4_454  N
  O1        Ba1       Ba1                38.2693   -104_656  .      2_455  N
  O1        Ba1       Ba1            103.6930(9)   -104_656  .      2_555  N
  O1        Ba1       Ba1             85.7211(7)   -104_656  .      4_444  N
  O1        Ba1       Ba1          128.53571(20)   -104_656  .      4_454  N
  Ba1       Ba1       Ba1            83.3772(12)      2_455  .      2_555  N
  Ba1       Ba1       Ba1            123.8946(7)      2_455  .      4_444  N
  Ba1       Ba1       Ba1            123.8946(7)      2_455  .      4_454  N
  Ba1       Ba1       Ba1            123.8946(7)      2_555  .      4_444  N
  Ba1       Ba1       Ba1            123.8946(7)      2_555  .      4_454  N
  Ba1       Ba1       Ba1            83.3772(12)      4_444  .      4_454  N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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       '298'
_diffrn_source                     Cu
_diffrn_source_target              Cu
_diffrn_source_type               Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                  scintillation
_diffrn_detector_type             scintillation     
_pd_meas_scan_method              'disp'  
                                         
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection         Jade
_computing_data_reduction          Jade

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction       Jade

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator    Jade

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# 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

_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'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Sr       3.229    0.000    0.000
 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193 -0.0138 41.4025 
  International_Tables_Vol_C
  Mo       4.0    0.000    0.000
 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888  0.0000  0.0000 0.34494 
  International_Tables_Vol_C
  O       16.0    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
  Ba       0.771    0.000    0.000
 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363 51.7460 3.02902 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000    CuK\a  1
                      1.544300      0.500    CuK\a  2
_refine_ls_R_factor_all              0.0629
_refine_ls_wR_factor_gt              0.0859
_refine_ls_R_factor_gt               0.0447
_refine_ls_R_Fsqd_factor             0.02686
_refine_ls_goodness_of_fit_ref       1.37

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    172.043     2:   -60.2790     3:    39.6896     4:   -2.70623    
      5:    11.6744     6:    3.71191     7:    10.7455     8:   -12.3020    
      9:    8.38236    10:   -12.2142    11:    4.32099    12:    9.39349    
     13:   -12.8495    14:   -8.16751    15:    7.70386    16:   -2.29459    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.19385        0.59634E-01
Correction is refined.
;
_exptl_absorpt_correction_T_min        0.77836
_exptl_absorpt_correction_T_max        0.98996

_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =   11.776 #3(GW)   =   36.915
 #4(GP)   =    0.000 #5(LX)   =    1.088 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) = -22.0657 #9(sfec) =     0.00
 #10(S/L) =   0.0225 #11(H/L) =   0.0173 #12(eta) =   0.7500
 #13(S400 ) =  1.9E+00 #14(S004 ) =  1.9E-01 #15(S220 ) =  9.6E-01
 #16(S202 ) =  3.4E-01 #17(S310 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00030
_pd_proc_info_datetime                 2012-10-01T00:00:03
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              10.0
_pd_meas_2theta_range_max              110.0
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              10.0
_pd_proc_2theta_range_max              110.0
_pd_proc_2theta_range_inc              0.02

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  318.0      0.003145     326.56836   326.57529
  303.0      0.003300     325.09796   325.10452
  327.0      0.003058     323.65070   323.65692
  315.0      0.003175     322.22617   322.23206
  298.0      0.003356     320.82419   320.82980
  348.0      0.002874     319.44437   319.44955
  313.0      0.003195     318.08643   318.09125
  311.0      0.003215     316.74979   316.75433
  280.0      0.00357      315.43448   315.43869
  314.0      0.003185     314.13989   314.14389
  322.0      0.003106     312.86597   312.86960
  291.0      0.003436     311.61209   311.61554
  289.0      0.003460     310.37830   310.38138
  276.0      0.00362      309.16406   309.16687
  306.0      0.003268     307.96912   307.97165
  320.0      0.003125     306.79318   306.79547
  336.0      0.002976     305.63602   305.63806
  305.0      0.003279     304.49728   304.49905
  290.0      0.003448     303.37671   303.37820
  318.0      0.003145     302.27396   302.27521
  283.0      0.00353      301.18884   301.18982
  287.0      0.003484     300.12091   300.12170
  296.0      0.003378     299.07025   299.07077
  309.0      0.003236     298.03613   298.03650
  310.0      0.003226     297.01874   297.01874
  266.0      0.00376      296.01736   296.01727
  294.0      0.003401     295.03217   295.03177
  297.0      0.003367     294.06256   294.06207
  309.0      0.003236     293.10852   293.10779
  316.0      0.003165     292.16971   292.16873
  319.0      0.003135     291.24579   291.24469
  283.0      0.00353      290.33661   290.33545
  289.0      0.003460     289.44208   289.44058
  280.0      0.00357      288.56171   288.56012
  278.0      0.00360      287.69531   287.69357
  280.0      0.00357      286.84283   286.84088
  285.0      0.00351      286.00385   286.00174
  292.0      0.003425     285.17819   285.17590
  273.0      0.00366      284.36569   284.36328
  306.0      0.003268     283.56613   283.56354
  306.0      0.003268     282.77917   282.77643
  325.0      0.003077     282.00476   282.00186
  315.0      0.003175     281.24246   281.23959
  293.0      0.003413     280.49240   280.48923
  275.0      0.00364      279.75400   279.75085
  297.0      0.003367     279.02740   279.02408
  299.0      0.003344     278.31213   278.30869
  280.0      0.00357      277.60815   277.60464
  269.0      0.00372      276.91528   276.91156
  268.0      0.00373      276.23315   276.22943
  264.0      0.00379      275.56177   275.55795
  274.0      0.00365      274.90082   274.89682
  291.0      0.003436     274.25018   274.24612
  273.0      0.00366      273.60968   273.60550
  266.0      0.00376      272.97906   272.97482
  274.0      0.00365      272.35815   272.35388
  264.0      0.00379      271.74698   271.74252
  272.0      0.00368      271.14508   271.14066
  299.0      0.003344     270.55243   270.54785
  283.0      0.00353      269.96890   269.96432
  270.0      0.00370      269.39429   269.38965
  290.0      0.003448     268.82831   268.82358
  271.0      0.00369      268.27103   268.26620
  278.0      0.00360      267.72211   267.71725
  268.0      0.00373      267.18143   267.17651
  263.0      0.00380      266.64893   266.64401
  269.0      0.00372      266.12439   266.11932
  245.0      0.00408      265.60760   265.60254
  274.0      0.00365      265.09851   265.09332
  308.0      0.003247     264.59683   264.59174
  277.0      0.00361      264.10263   264.09744
  265.0      0.00377      263.61566   263.61041
  258.0      0.00388      263.13580   263.13055
  296.0      0.003378     262.66278   262.65750
  293.0      0.003413     262.19666   262.19131
  280.0      0.00357      261.73718   261.73178
  262.0      0.00382      261.28430   261.27899
  298.0      0.003356     260.83786   260.83246
  252.0      0.00397      260.39767   260.39224
  261.0      0.00383      259.96371   259.95825
  251.0      0.00398      259.53571   259.53033
  256.0      0.00391      259.11374   259.10822
  229.0      0.00437      258.69751   258.69202
  270.0      0.00370      258.28696   258.28140
  226.0      0.00442      257.88202   257.87643
  279.0      0.00358      257.48251   257.47699
  273.0      0.00366      257.08838   257.08273
  244.0      0.00410      256.69946   256.69397
  243.0      0.00412      256.31567   256.31015
  243.0      0.00412      255.93692   255.93129
  251.0      0.00398      255.56308   255.55753
  250.0      0.00400      255.19397   255.18846
  258.0      0.00388      254.82962   254.82411
  277.0      0.00361      254.46988   254.46443
  253.0      0.00395      254.11467   254.10910
  222.0      0.00450      253.76387   253.75832
  244.0      0.00410      253.41733   253.41188
  267.0      0.00375      253.07506   253.06958
  249.0      0.00402      252.73694   252.73140
  288.0      0.003472     252.40279   252.39738
  262.0      0.00382      252.07260   252.06718
  279.0      0.00358      251.74632   251.74095
  245.0      0.00408      251.42377   251.41833
  252.0      0.00397      251.10489   251.09953
  244.0      0.00410      250.78966   250.78435
  264.0      0.00379      250.47791   250.47260
  244.0      0.00410      250.16968   250.16434
  257.0      0.00389      249.86479   249.85941
  255.0      0.00392      249.56306   249.55779
  255.0      0.00392      249.26468   249.25938
  251.0      0.00398      248.96933   248.96411
  240.0      0.00417      248.67714   248.67191
  256.0      0.00391      248.38785   248.38271
  236.0      0.00424      248.10150   248.09634
  281.0      0.00356      247.81807   247.81290
  236.0      0.00424      247.53729   247.53221
  238.0      0.00420      247.25928   247.25424
  254.0      0.00394      246.98387   246.97890
  248.0      0.00403      246.71111   246.70615
  232.0      0.00431      246.44084   246.43587
  252.0      0.00397      246.17299   246.16811
  237.0      0.00422      245.90761   245.90271
  260.0      0.00385      245.64450   245.63972
  268.0      0.00373      245.38365   245.37889
  240.0      0.00417      245.12508   245.12029
  245.0      0.00408      244.86865   244.86388
  241.0      0.00415      244.61427   244.60959
  245.0      0.00408      244.36200   244.35733
  242.0      0.00413      244.11163   244.10704
  234.0      0.00427      243.86325   243.85873
  250.0      0.00400      243.61679   243.61227
  233.0      0.00429      243.37215   243.36766
  233.0      0.00429      243.12935   243.12486
  250.0      0.00400      242.88824   242.88385
  240.0      0.00417      242.64882   242.64453
  242.0      0.00413      242.41113   242.40683
  261.0      0.00383      242.17499   242.17075
  265.0      0.00377      241.94043   241.93613
  227.0      0.00441      241.70735   241.70317
  226.0      0.00442      241.47578   241.47168
  241.0      0.00415      241.24561   241.24155
  261.0      0.00383      241.01695   241.01288
  258.0      0.00388      240.78952   240.78557
  255.0      0.00392      240.56351   240.55956
  230.0      0.00435      240.33867   240.33481
  226.0      0.00442      240.11520   240.11137
  230.0      0.00435      239.89287   239.88904
  235.0      0.00426      239.67180   239.66800
  213.0      0.00469      239.45177   239.44803
  253.0      0.00395      239.23291   239.22922
  242.0      0.00413      239.01505   239.01143
  232.0      0.00431      238.79826   238.79471
  223.0      0.00448      238.58257   238.57903
  252.0      0.00397      238.36778   238.36435
  225.0      0.00444      238.15399   238.15057
  238.0      0.00420      237.94110   237.93774
  207.0      0.00483      237.72917   237.72583
  228.0      0.00439      237.51805   237.51472
  237.0      0.00422      237.30780   237.30457
  239.0      0.00418      237.09837   237.09517
  214.0      0.00467      236.88976   236.88657
  260.0      0.00385      236.68190   236.67879
  227.0      0.00441      236.47479   236.47169
  244.0      0.00410      236.26837   236.26538
  228.0      0.00439      236.06276   236.05978
  225.0      0.00444      235.85776   235.85481
  240.0      0.00417      235.65344   235.65056
  220.0      0.00455      235.44975   235.44691
  231.0      0.00433      235.24669   235.24390
  205.0      0.00488      235.04430   235.04153
  215.0      0.00465      234.84242   234.83974
  227.0      0.00441      234.64113   234.63849
  211.0      0.00474      234.44040   234.43781
  250.0      0.00400      234.24020   234.23769
  211.0      0.00474      234.04057   234.03809
  233.0      0.00429      233.84143   233.83896
  236.0      0.00424      233.64279   233.64037
  257.0      0.00389      233.44461   233.44225
  202.0      0.00495      233.24687   233.24457
  224.0      0.00446      233.04964   233.04739
  249.0      0.00402      232.85283   232.85065
  207.0      0.00483      232.65643   232.65430
  218.0      0.00459      232.46054   232.45837
  240.0      0.00417      232.26500   232.26291
  210.0      0.00476      232.06982   232.06776
  229.0      0.00437      231.87508   231.87306
  247.0      0.00405      231.68068   231.67871
  255.0      0.00392      231.48672   231.48474
  222.0      0.00450      231.29305   231.29117
  206.0      0.00485      231.09973   231.09790
  222.0      0.00450      230.90685   230.90503
  225.0      0.00444      230.71420   230.71249
  217.0      0.00461      230.52197   230.52022
  231.0      0.00433      230.33006   230.32840
  228.0      0.00439      230.13841   230.13684
  222.0      0.00450      229.94714   229.94559
  219.0      0.00457      229.75618   229.75465
  236.0      0.00424      229.56549   229.56400
  248.0      0.00403      229.37514   229.37367
  235.0      0.00426      229.18509   229.18365
  258.0      0.00388      228.99530   228.99390
  240.0      0.00417      228.80586   228.80449
  226.0      0.00442      228.61670   228.61537
  230.0      0.00435      228.42780   228.42650
  256.0      0.00391      228.23917   228.23795
  219.0      0.00457      228.05086   228.04967
  220.0      0.00455      227.86287   227.86171
  199.0      0.00503      227.67514   227.67400
  224.0      0.00446      227.48770   227.48657
  212.0      0.00472      227.30049   227.29945
  254.0      0.00394      227.11365   227.11263
  241.0      0.00415      226.92703   226.92603
  251.0      0.00398      226.74071   226.73976
  245.0      0.00408      226.55469   226.55377
  225.0      0.00444      226.36896   226.36807
  253.0      0.00395      226.18350   226.18263
  210.0      0.00476      225.99835   225.99754
  234.0      0.00427      225.81349   225.81268
  258.0      0.00388      225.62897   225.62817
  235.0      0.00426      225.44467   225.44391
  213.0      0.00469      225.26073   225.26001
  207.0      0.00483      225.07706   225.07639
  231.0      0.00433      224.89372   224.89305
  220.0      0.00455      224.71066   224.71004
  250.0      0.00400      224.52798   224.52734
  235.0      0.00426      224.34554   224.34499
  204.0      0.00490      224.16350   224.16293
  240.0      0.00417      223.98174   223.98119
  205.0      0.00488      223.80029   223.81827
  243.0      0.00412      223.61923   223.63748
  244.0      0.00410      223.43854   223.46622
  193.0      0.00518      223.25816   223.28615
  234.0      0.00427      223.07813   223.10651
  221.0      0.00452      222.89845   222.92723
  220.0      0.00455      222.71913   222.74828
  227.0      0.00441      222.54021   222.56972
  216.0      0.00463      222.36169   222.39157
  238.0      0.00420      222.18352   222.21384
  205.0      0.00488      222.00574   222.03650
  213.0      0.00469      221.82835   221.85950
  242.0      0.00413      221.65141   221.68298
  235.0      0.00426      221.47485   221.50685
  236.0      0.00424      221.29871   221.33113
  227.0      0.00441      221.12303   221.15585
  196.0      0.00510      220.94772   220.98102
  240.0      0.00417      220.77289   220.80664
  218.0      0.00459      220.59846   220.63268
  224.0      0.00446      220.42456   220.45924
  210.0      0.00476      220.25111   220.28625
  227.0      0.00441      220.07809   220.11377
  217.0      0.00461      219.90558   219.94174
  239.0      0.00418      219.73357   219.77019
  204.0      0.00490      219.56204   219.59920
  207.0      0.00483      219.39101   219.42874
  204.0      0.00490      219.22050   219.25876
  207.0      0.00483      219.05054   219.08928
  201.0      0.00498      218.88107   218.92041
  213.0      0.00469      218.71213   218.75200
  215.0      0.00465      218.54379   218.58427
  208.0      0.00481      218.37601   218.41702
  229.0      0.00437      218.20872   218.25040
  192.0      0.00521      218.04205   218.08434
  207.0      0.00483      217.87598   217.91890
  220.0      0.00455      217.71051   217.75404
  228.0      0.00439      217.54558   217.58981
  216.0      0.00463      217.38133   217.42619
  187.0      0.00535      217.21768   217.26326
  212.0      0.00472      217.05467   217.10092
  235.0      0.00426      216.89227   216.93922
  212.0      0.00472      216.73051   216.77824
  213.0      0.00469      216.56946   216.61797
  207.0      0.00483      216.40901   216.45827
  203.0      0.00493      216.24931   216.29933
  228.0      0.00439      216.09026   216.14110
  181.0      0.00552      215.93190   215.98361
  218.0      0.00459      215.77429   215.82678
  196.0      0.00510      215.61734   215.67065
  221.0      0.00452      215.46117   215.51537
  212.0      0.00472      215.30568   215.36079
  215.0      0.00465      215.15102   215.20702
  204.0      0.00490      214.99704   215.05400
  233.0      0.00429      214.84384   214.90182
  217.0      0.00461      214.69139   214.75038
  245.0      0.00408      214.53978   214.59975
  233.0      0.00429      214.38896   214.44991
  216.0      0.00463      214.23891   214.30096
  222.0      0.00450      214.08971   214.15285
  194.0      0.00515      213.94130   214.00554
  216.0      0.00463      213.79369   213.85918
  229.0      0.00437      213.64697   213.71361
  217.0      0.00461      213.50108   213.56892
  186.0      0.00538      213.35608   213.42522
  184.0      0.00543      213.21190   213.28236
  191.0      0.00524      213.06866   213.14041
  191.0      0.00524      212.92627   212.99940
  223.0      0.00448      212.78479   212.85930
  206.0      0.00485      212.64423   212.72020
  200.0      0.00500      212.50455   212.58202
  205.0      0.00488      212.36581   212.44479
  220.0      0.00455      212.22807   212.30862
  185.0      0.00541      212.09122   212.17339
  224.0      0.00446      211.95529   212.03918
  208.0      0.00481      211.82037   211.90594
  217.0      0.00461      211.68646   211.77382
  229.0      0.00437      211.55347   211.64270
  213.0      0.00469      211.42148   211.51262
  203.0      0.00493      211.29053   211.38358
  221.0      0.00452      211.16057   211.25565
  198.0      0.00505      211.03162   211.12885
  218.0      0.00459      210.90372   211.00302
  223.0      0.00448      210.77681   210.87837
  191.0      0.00524      210.65103   210.75485
  199.0      0.00503      210.52621   210.63245
  221.0      0.00452      210.40248   210.51118
  192.0      0.00521      210.27983   210.39110
  198.0      0.00505      210.15828   210.27223
  209.0      0.00478      210.03781   210.15448
  187.0      0.00535      209.91843   210.03792
  193.0      0.00518      209.80016   209.92258
  192.0      0.00521      209.68300   209.80849
  209.0      0.00478      209.56694   209.69565
  215.0      0.00465      209.45204   209.58405
  232.0      0.00431      209.33827   209.47369
  221.0      0.00452      209.22566   209.36462
  188.0      0.00532      209.11417   209.25688
  196.0      0.00510      209.00388   209.15039
  214.0      0.00467      208.89468   209.04532
  176.0      0.00568      208.78674   208.94151
  173.0      0.00578      208.67996   208.83913
  192.0      0.00521      208.57436   208.73807
  197.0      0.00508      208.46997   208.63843
  205.0      0.00488      208.36681   208.54022
  223.0      0.00448      208.26482   208.44345
  206.0      0.00485      208.16405   208.34808
  219.0      0.00457      208.06458   208.25429
  197.0      0.00508      207.96623   208.16193
  228.0      0.00439      207.86922   208.07114
  185.0      0.00541      207.77347   207.98189
  224.0      0.00446      207.67886   207.89418
  214.0      0.00467      207.58563   207.80811
  216.0      0.00463      207.49362   207.72369
  210.0      0.00476      207.40286   207.64091
  212.0      0.00472      207.31345   207.55983
  198.0      0.00505      207.22527   207.48051
  201.0      0.00498      207.13840   207.40302
  209.0      0.00478      207.05280   207.32727
  228.0      0.00439      206.96854   207.25342
  198.0      0.00505      206.88560   207.18146
  223.0      0.00448      206.80400   207.11151
  222.0      0.00450      206.72365   207.04358
  214.0      0.00467      206.64470   206.97772
  200.0      0.00500      206.56703   206.91400
  213.0      0.00469      206.49072   206.85254
  237.0      0.00422      206.41577   206.79340
  202.0      0.00495      206.34215   206.73665
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  517.0      0.001934     164.93575   510.60422
  538.0      0.001859     165.02484   517.13934
  524.0      0.001908     165.11020   524.40320
  566.0      0.001767     165.19176   532.30750
  529.0      0.001890     165.26950   540.74463
  545.0      0.001835     165.34335   549.58673
  560.0      0.001786     165.41316   558.68439
  549.0      0.001821     165.47897   567.86816
  572.0      0.001748     165.54063   576.95062
  583.0      0.001715     165.59810   585.72992
  567.0      0.001764     165.65138   593.99664
  627.0      0.001595     165.70027   601.54187
  584.0      0.001712     165.74481   608.16779
  581.0      0.001721     165.78485   613.69891
  590.0      0.001695     165.82037   617.99219
  503.0      0.001988     165.85126   620.94818
  590.0      0.001695     165.87749   622.51563
  603.0      0.001658     165.89888   622.69458
  624.0      0.001603     165.91553   621.53424
  570.0      0.001754     165.92723   619.12482
  568.0      0.001761     165.93393   615.58984
  566.0      0.001767     165.93559   611.07196
  589.0      0.001698     165.93208   605.72211
  604.0      0.001656     165.92336   599.68713
  588.0      0.001701     165.90936   593.10022
  539.0      0.001855     165.88994   586.07367
  606.0      0.001650     165.86507   578.69403
  561.0      0.001783     165.83466   571.02069
  559.0      0.001789     165.79854   563.08521
  621.0      0.001610     165.75681   554.89551
  497.0      0.002012     165.70924   546.43878
  571.0      0.001751     165.65584   537.68927
  476.0      0.002101     165.59641   528.61407
  500.0      0.002000     165.53093   519.18109
  496.0      0.002016     165.45937   509.36560
  510.0      0.001961     165.38152   499.15662
  485.0      0.002062     165.29739   488.56058
  505.0      0.001980     165.20679   477.60327
  454.0      0.002203     165.10979   466.32965
  423.0      0.002364     165.00610   454.80075
  460.0      0.002174     164.89578   443.09039
  431.0      0.002320     164.77869   431.27969
  410.0      0.002439     164.65471   419.45264
  406.0      0.002463     164.52379   407.69150
  411.0      0.002433     164.38577   396.07318
  381.0      0.002625     164.24065   384.66629
  395.0      0.002532     164.08821   373.53027
  367.0      0.002725     163.92850   362.71402
  380.0      0.002632     163.76123   352.25671
  319.0      0.003135     163.58653   342.18774
  326.0      0.003067     163.40417   332.52814
  334.0      0.002994     163.21397   323.29095
  349.0      0.002865     163.01599   314.48325
  310.0      0.003226     162.81000   306.10626
  336.0      0.002976     162.59602   298.15714
  287.0      0.003484     162.37373   290.62878
  267.0      0.00375      162.14334   283.51202
  279.0      0.00358      161.90448   276.79456
  295.0      0.003390     161.65714   270.46286
  286.0      0.003497     161.40126   264.50192
  249.0      0.00402      161.13654   258.89529
  274.0      0.00365      160.86313   253.62663
  246.0      0.00407      160.58072   248.67860
  245.0      0.00408      160.28932   244.03371
  229.0      0.00437      159.98865   239.67430
  220.0      0.00455      159.67886   235.58324
  212.0      0.00472      159.35965   231.74315
  227.0      0.00441      159.03085   228.13722
  206.0      0.00485      158.69254   224.74930
  230.0      0.00435      158.34436   221.56320
  232.0      0.00431      157.98647   218.56398
  239.0      0.00418      157.61845   215.73676
  210.0      0.00476      157.24043   213.06802
  235.0      0.00426      156.85208   210.54430
  209.0     .             .           .
_pd_meas_number_of_points              5001
_pd_proc_number_of_points              5001

_reflns_number_total                   232
_reflns_limit_h_min                    0
_reflns_limit_h_max                    5
_reflns_limit_k_min                    0
_reflns_limit_k_max                    5
_reflns_limit_l_min                    0
_reflns_limit_l_max                    12
_reflns_d_resolution_high              0.948
_reflns_d_resolution_low               4.985
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
