data_SR3PR2GE6O18_publ

_pd_block_id
  2017-12-05T13:24|SR3PR2GE6O18|Chufarov|Stadi-P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-12-05T13:24
_audit_author_name                     Chufarov
_audit_update_record
; 2017-12-05T13:24  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            'Lipina, Olga Andreevna'
_publ_contact_author_address            
'Inst. of Solid State Chemistry UB RAS 91, Pervomaiskaya, Ekaterinburg Russia'
_publ_contact_author_email           'LipinaOlgaA@yandex.ru'
_publ_contact_author_fax             ?
_publ_contact_author_phone           '+7 952 143 0282'

_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;

_publ_requested_journal              'CrystEngComm'
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. 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                   'CrystEngComm'
_journal_year                        2018
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title 'Structure, magnetic and optical properties of Sr3RE2(Ge3O9)2 cyclogermanates (RE = La-Gd)'
_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_footnote
	_publ_author_address
'Chufarov, Alexander Yu.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Lipina, Olga A.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Surat, Ludmila L.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Melkozerova, Marina A.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Baklanova, Yana V.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Enyashin, Andrey N.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Tyutyunnik, Alexander P.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Kellerman, Dina G.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Zubkov, Vladimir G.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'


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

# 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
; ?
;

#=============================================================================
# 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     'ATOMS V6.3.4 ((c) 2008 by Shape Software)'
_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                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              1140

_pd_char_colour                   white       # use ICDD colour descriptions

_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           57
_refine_ls_goodness_of_fit_all         1.93
_refine_ls_number_restraints           2
_refine_ls_matrix_type                 full




#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
"Tristrontium Bidysprosium Bisilicate"
_chemical_name_common             "Strontium Praseodymium Germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Sr3 Pr2 (Ge3 O9)2"
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   "-C 2yc"

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      4.664
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      "not measured"

_cell_measurement_temperature     298(2)

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution
"GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)"

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

# 8. Phase information from GSAS




_pd_phase_name
    "from C:/GSAS/MyWork/Tarasova/Sr3Ln2Ge6O18/Sr3Pr2Ge6O18/SR3Pr2GE6O1"
_cell_length_a                         14.13472(7)
_cell_length_b                         8.19690(5)
_cell_length_c                         15.59089(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.9492(5)
_cell_angle_gamma                      90.0
_cell_volume                           1806.127(12)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 1 2/c 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y,+z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z+1/2 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z+1/2 

# 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     0.16159(17)  0.1231(10)   0.41301(15)  0.721(5)   Uiso   0.0322(7)     8
Pr
Pr1     0.16159(17)  0.1231(10)   0.41301(15)  0.279(5)   Uiso   0.0322(7)     8
Sr
SR2     0.33582(17)  0.1287(9)    0.08226(13)  0.656(6)   Uiso   0.0279(8)     8
Pr
Pr2     0.33582(17)  0.1287(9)    0.08226(13)  0.344(6)   Uiso   0.0279(8)     8
Sr
SR3     0.0          0.3815(5)    0.25         0.2446(16) Uiso   0.0230(7)     4
Pr
Pr3     0.0          0.3815(5)    0.25         0.7554(16) Uiso   0.0230(7)     4
Ge
GE1     0.09465(24)  0.0726(4)    0.10058(22)  1.0        Uiso   0.0332(12)    8
Ge
GE2     0.27218(20)  0.3696(8)    0.26511(16)  1.0        Uiso   0.0328(10)    8
Ge
GE3     0.40301(24)  0.1772(4)    0.40345(24)  1.0        Uiso   0.0310(13)    8
O 
O1     -0.0059(12)   0.1839(21)   0.1435(9)    1.0        Uiso   0.0308(12)    8
O 
O2      0.0491(7)    0.1179(24)   0.5630(7)    1.0        Uiso   0.0308(12)    8
O 
O3      0.1570(9)    0.3680(28)   0.3047(8)    1.0        Uiso   0.0308(12)    8
O 
O4      0.1671(9)    0.1192(31)   0.0140(8)    1.0        Uiso   0.0308(12)    8
O 
O5      0.1799(10)   0.0521(17)   0.1782(9)    1.0        Uiso   0.0308(12)    8
O 
O6      0.2969(9)    0.3774(28)   0.1626(8)    1.0        Uiso   0.0308(12)    8
O 
O7      0.3267(12)   0.2044(16)   0.3101(9)    1.0        Uiso   0.0308(12)    8
O 
O8      0.3328(10)   0.0951(23)   0.4885(8)    1.0        Uiso   0.0308(12)    8
O 
O9      0.4985(11)   0.0740(18)   0.1261(9)    1.0        Uiso   0.0308(12)    8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ge6 O18 Pr2 Sr3"
_chemical_formula_weight               1268.28
_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       O1               2.409(15)  .      2_555  N
  SR1       O2               2.850(11)  .      1_555  N
  SR1       O2               3.599(14)  .     -1_556  N
  SR1       O3               2.623(20)  .      1_555  N
  SR1       O4               2.535(23)  .     -2_555  N
  SR1       O5               3.721(15)  .      1_555  N
  SR1       O5               4.380(15)  .     -2_555  N
  SR1       O5               4.417(15)  .    102_555  N
  SR1       O6               2.411(21)  .    102_545  N
  SR1       O7               2.931(16)  .      1_555  N
  SR1       O8               2.683(13)  .      1_555  N
  SR1       O8               2.773(19)  .   -101_556  N
  SR1       O9               4.371(16)  .    102_555  N
  Pr1       O1               2.409(15)  .      2_555  N
  Pr1       O2               2.850(11)  .      1_555  N
  Pr1       O2               3.599(14)  .     -1_556  N
  Pr1       O3               2.623(20)  .      1_555  N
  Pr1       O4               2.535(23)  .     -2_555  N
  Pr1       O5               3.721(15)  .      1_555  N
  Pr1       O5               4.380(15)  .     -2_555  N
  Pr1       O5               4.417(15)  .    102_555  N
  Pr1       O6               2.411(21)  .    102_545  N
  Pr1       O7               2.931(16)  .      1_555  N
  Pr1       O8               2.683(13)  .      1_555  N
  Pr1       O8               2.773(19)  .   -101_556  N
  Pr1       O9               4.371(16)  .    102_555  N
  SR2       O1               4.375(18)  .    101_545  N
  SR2       O2               3.677(15)  .   -102_554  N
  SR2       O3               2.770(20)  .    102_545  N
  SR2       O4               2.596(12)  .      1_555  N
  SR2       O4               2.554(22)  .   -101_555  N
  SR2       O5               2.756(14)  .      1_555  N
  SR2       O6               2.460(20)  .      1_555  N
  SR2       O6               4.225(13)  .   -101_555  N
  SR2       O7               3.610(14)  .      1_555  N
  SR2       O8               2.346(18)  .     -2_554  N
  SR2       O9               2.429(15)  .      1_555  N
  SR2       O9               4.365(15)  .     -1_655  N
  Pr2       O1               4.375(18)  .    101_545  N
  Pr2       O2               3.677(15)  .   -102_554  N
  Pr2       O3               2.770(20)  .    102_545  N
  Pr2       O4               2.596(12)  .      1_555  N
  Pr2       O4               2.554(22)  .   -101_555  N
  Pr2       O5               2.756(14)  .      1_555  N
  Pr2       O6               2.460(20)  .      1_555  N
  Pr2       O6               4.225(13)  .   -101_555  N
  Pr2       O7               3.610(14)  .      1_555  N
  Pr2       O8               2.346(18)  .     -2_554  N
  Pr2       O9               2.429(15)  .      1_555  N
  Pr2       O9               4.365(15)  .     -1_655  N
  SR3       O1               2.320(16)  .      1_555  N
  SR3       O1               2.320(16)  .      2_555  N
  SR3       O3               2.366(13)  .      1_555  N
  SR3       O3               2.366(13)  .      2_555  N
  SR3       O5               3.887(13)  .      1_555  N
  SR3       O5               3.887(13)  .      2_555  N
  SR3       O6               4.434(13)  .      1_555  N
  SR3       O6               4.434(13)  .      2_555  N
  SR3       O7               3.736(15)  .    101_455  N
  SR3       O7               3.736(15)  .    102_555  N
  SR3       O9               2.494(13)  .    101_455  N
  SR3       O9               2.494(13)  .    102_555  N
  Pr3       O1               2.320(16)  .      1_555  N
  Pr3       O1               2.320(16)  .      2_555  N
  Pr3       O3               2.366(13)  .      1_555  N
  Pr3       O3               2.366(13)  .      2_555  N
  Pr3       O5               3.887(13)  .      1_555  N
  Pr3       O5               3.887(13)  .      2_555  N
  Pr3       O6               4.434(13)  .      1_555  N
  Pr3       O6               4.434(13)  .      2_555  N
  Pr3       O7               3.736(15)  .    101_455  N
  Pr3       O7               3.736(15)  .    102_555  N
  Pr3       O9               2.494(13)  .    101_455  N
  Pr3       O9               2.494(13)  .    102_555  N
  GE1       O1               1.825(18)  .      1_555  N
  GE1       O1               4.300(15)  .      2_555  N
  GE1       O2               3.256(11)  .      2_555  N
  GE1       O2               1.784(18)  .     -2_554  N
  GE1       O3               4.084(17)  .      1_555  N
  GE1       O3               4.141(15)  .    102_545  N
  GE1       O4               1.751(13)  .      1_555  N
  GE1       O4               4.374(15)  .     -1_555  N
  GE1       O5               1.701(15)  .      1_555  N
  GE1       O6               3.906(18)  .      1_555  N
  GE1       O6               4.285(15)  .    102_545  N
  GE1       O6               4.423(13)  .   -101_555  N
  GE1       O7               3.498(13)  .    102_545  N
  GE1       O8               4.058(15)  .     -2_554  N
  GE1       O8               4.283(19)  .    102_545  N
  GE1       O9               4.327(15)  .    101_445  N
  GE1       O9               4.350(15)  .    101_455  N
  GE2       O1               4.323(17)  .      2_555  N
  GE2       O1               4.407(17)  .    102_555  N
  GE2       O2               3.653(11)  .   -101_556  N
  GE2       O3               1.751(13)  .      1_555  N
  GE2       O3               4.373(22)  .    102_545  N
  GE2       O3               4.349(22)  .    102_555  N
  GE2       O4               4.085(16)  .    102_555  N
  GE2       O4               4.450(13)  .   -101_555  N
  GE2       O5               3.202(15)  .      1_555  N
  GE2       O5               1.860(15)  .    102_555  N
  GE2       O6               1.643(13)  .      1_555  N
  GE2       O6               4.305(22)  .    102_545  N
  GE2       O6               4.426(23)  .    102_555  N
  GE2       O7               1.703(14)  .      1_555  N
  GE2       O7               3.287(14)  .    102_555  N
  GE2       O8               4.223(15)  .      1_555  N
  GE2       O8               4.150(13)  .   -101_556  N
  GE2       O9               4.367(16)  .      2_655  N
  GE3       O1               4.363(17)  .    102_545  N
  GE3       O1               4.465(19)  .    102_555  N
  GE3       O1               4.099(15)  .   -102_555  N
  GE3       O2               1.881(18)  .   -101_556  N
  GE3       O3               4.091(15)  .      1_555  N
  GE3       O3               4.193(17)  .    102_545  N
  GE3       O4               4.492(19)  .     -2_555  N
  GE3       O4               3.976(23)  .    102_555  N
  GE3       O4               4.413(15)  .   -102_555  N
  GE3       O5               3.519(14)  .    102_555  N
  GE3       O6               4.343(16)  .      1_555  N
  GE3       O6               3.871(18)  .    102_545  N
  GE3       O7               1.811(15)  .      1_555  N
  GE3       O8               1.800(15)  .      1_555  N
  GE3       O8               4.197(15)  .   -101_556  N
  GE3       O9               1.700(14)  .      2_655  N
  GE3       O9               4.238(15)  .     -2_555  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
  O1        SR1       O2                 77.6(5)      2_555  .      1_555  N
  O1        SR1       O3                 66.0(5)      2_555  .      1_555  N
  O1        SR1       O4                114.1(5)      2_555  .     -2_555  N
  O1        SR1       O6                102.8(5)      2_555  .    102_545  N
  O1        SR1       O7                118.9(6)      2_555  .      1_555  N
  O1        SR1       O8                171.8(7)      2_555  .      1_555  N
  O1        SR1       O8                 92.7(5)      2_555  .   -101_556  N
  O2        SR1       O3                122.1(6)      1_555  .      1_555  N
  O2        SR1       O4                 59.4(5)      1_555  .     -2_555  N
  O2        SR1       O6                122.2(6)      1_555  .    102_545  N
  O2        SR1       O7                155.9(4)      1_555  .      1_555  N
  O2        SR1       O8                 98.6(4)      1_555  .      1_555  N
  O2        SR1       O8                 64.5(5)      1_555  .   -101_556  N
  O3        SR1       O4                178.3(6)      1_555  .     -2_555  N
  O3        SR1       O6                109.2(5)      1_555  .    102_545  N
  O3        SR1       O7                 59.0(4)      1_555  .      1_555  N
  O3        SR1       O8                111.1(5)      1_555  .      1_555  N
  O3        SR1       O8                 73.7(6)      1_555  .   -101_556  N
  O4        SR1       O6                 69.1(5)     -2_555  .    102_545  N
  O4        SR1       O7                120.1(5)     -2_555  .      1_555  N
  O4        SR1       O8                 69.0(5)     -2_555  .      1_555  N
  O4        SR1       O8                108.0(4)     -2_555  .   -101_556  N
  O6        SR1       O7                 73.7(5)    102_545  .      1_555  N
  O6        SR1       O8                 85.3(5)    102_545  .      1_555  N
  O6        SR1       O8                164.0(4)    102_545  .   -101_556  N
  O7        SR1       O8                 62.6(4)      1_555  .      1_555  N
  O7        SR1       O8                 95.6(5)      1_555  .   -101_556  N
  O8        SR1       O8                 79.1(5)      1_555  .   -101_556  N
  O1        Pr1       O3                 66.0(5)      2_555  .      1_555  N
  O1        Pr1       O4                114.1(5)      2_555  .     -2_555  N
  O1        Pr1       O6                102.8(5)      2_555  .    102_545  N
  O1        Pr1       O8                171.8(7)      2_555  .      1_555  N
  O3        Pr1       O4                178.3(6)      1_555  .     -2_555  N
  O3        Pr1       O6                109.2(5)      1_555  .    102_545  N
  O3        Pr1       O8                111.1(5)      1_555  .      1_555  N
  O4        Pr1       O6                 69.1(5)     -2_555  .    102_545  N
  O4        Pr1       O8                 69.0(5)     -2_555  .      1_555  N
  O6        Pr1       O8                 85.3(5)    102_545  .      1_555  N
  O3        SR2       O4                105.2(6)    102_545  .      1_555  N
  O3        SR2       O4                176.3(6)    102_545  .   -101_555  N
  O3        SR2       O5                 60.0(4)    102_545  .      1_555  N
  O3        SR2       O6                108.8(5)    102_545  .      1_555  N
  O3        SR2       O8                 78.1(6)    102_545  .     -2_554  N
  O3        SR2       O9                 69.8(4)    102_545  .      1_555  N
  O4        SR2       O4                 77.1(7)      1_555  .   -101_555  N
  O4        SR2       O5                 58.6(4)      1_555  .      1_555  N
  O4        SR2       O6                 91.3(6)      1_555  .      1_555  N
  O4        SR2       O8                 73.4(6)      1_555  .     -2_554  N
  O4        SR2       O9                165.5(7)      1_555  .      1_555  N
  O4        SR2       O5                119.9(5)   -101_555  .      1_555  N
  O4        SR2       O6                 68.1(6)   -101_555  .      1_555  N
  O4        SR2       O8                105.5(4)   -101_555  .     -2_554  N
  O4        SR2       O9                108.7(5)   -101_555  .      1_555  N
  O5        SR2       O6                 74.0(5)      1_555  .      1_555  N
  O5        SR2       O8                 98.8(5)      1_555  .     -2_554  N
  O5        SR2       O9                124.5(5)      1_555  .      1_555  N
  O6        SR2       O8                164.5(4)      1_555  .     -2_554  N
  O6        SR2       O9                103.2(5)      1_555  .      1_555  N
  O8        SR2       O9                 92.2(5)     -2_554  .      1_555  N
  O4        Pr2       O4                 77.1(7)      1_555  .   -101_555  N
  O4        Pr2       O6                 91.3(6)      1_555  .      1_555  N
  O4        Pr2       O8                 73.4(6)      1_555  .     -2_554  N
  O4        Pr2       O9                165.5(7)      1_555  .      1_555  N
  O4        Pr2       O6                 68.1(6)   -101_555  .      1_555  N
  O4        Pr2       O8                105.5(4)   -101_555  .     -2_554  N
  O4        Pr2       O9                108.7(5)   -101_555  .      1_555  N
  O6        Pr2       O8                164.5(4)      1_555  .     -2_554  N
  O6        Pr2       O9                103.2(5)      1_555  .      1_555  N
  O8        Pr2       O9                 92.2(5)     -2_554  .      1_555  N
  O1        SR3       O1                 91.4(8)      1_555  .      2_555  N
  O1        SR3       O3                104.3(7)      1_555  .      1_555  N
  O1        SR3       O3                 71.8(5)      1_555  .      2_555  N
  O1        SR3       O9                 83.6(4)      1_555  .    101_455  N
  O1        SR3       O9                174.7(6)      1_555  .    102_555  N
  O1        SR3       O3                 71.8(5)      2_555  .      1_555  N
  O1        SR3       O3                104.3(7)      2_555  .      2_555  N
  O1        SR3       O9                174.7(6)      2_555  .    101_455  N
  O1        SR3       O9                 83.6(4)      2_555  .    102_555  N
  O3        SR3       O3               174.7(11)      1_555  .      2_555  N
  O3        SR3       O9                107.7(6)      1_555  .    101_455  N
  O3        SR3       O9                 75.8(5)      1_555  .    102_555  N
  O3        SR3       O9                 75.8(5)      2_555  .    101_455  N
  O3        SR3       O9                107.7(6)      2_555  .    102_555  N
  O9        SR3       O9                101.5(7)    101_455  .    102_555  N
  O1        Pr3       O1                 91.4(8)      1_555  .      2_555  N
  O1        Pr3       O3                104.3(7)      1_555  .      1_555  N
  O1        Pr3       O3                 71.8(5)      1_555  .      2_555  N
  O1        Pr3       O9                 83.6(4)      1_555  .    101_455  N
  O1        Pr3       O9                174.7(6)      1_555  .    102_555  N
  O1        Pr3       O3                 71.8(5)      2_555  .      1_555  N
  O1        Pr3       O3                104.3(7)      2_555  .      2_555  N
  O1        Pr3       O9                174.7(6)      2_555  .    101_455  N
  O1        Pr3       O9                 83.6(4)      2_555  .    102_555  N
  O3        Pr3       O3               174.7(11)      1_555  .      2_555  N
  O3        Pr3       O9                107.7(6)      1_555  .    101_455  N
  O3        Pr3       O9                 75.8(5)      1_555  .    102_555  N
  O3        Pr3       O9                 75.8(5)      2_555  .    101_455  N
  O3        Pr3       O9                107.7(6)      2_555  .    102_555  N
  O9        Pr3       O9                101.5(7)    101_455  .    102_555  N
  O1        GE1       O2                106.2(7)      1_555  .     -2_554  N
  O1        GE1       O4               130.0(10)      1_555  .      1_555  N
  O1        GE1       O5                109.6(6)      1_555  .      1_555  N
  O2        GE1       O4                 98.7(8)     -2_554  .      1_555  N
  O2        GE1       O5                113.2(6)     -2_554  .      1_555  N
  O4        GE1       O5                 98.8(6)      1_555  .      1_555  N
  O3        GE2       O5                 99.9(7)      1_555  .    102_555  N
  O3        GE2       O6                123.9(6)      1_555  .      1_555  N
  O3        GE2       O7                105.4(8)      1_555  .      1_555  N
  O5        GE2       O6                110.5(8)    102_555  .      1_555  N
  O5        GE2       O7                106.6(5)    102_555  .      1_555  N
  O6        GE2       O7                109.2(8)      1_555  .      1_555  N
  O2        GE3       O7                108.7(6)   -101_556  .      1_555  N
  O2        GE3       O8                109.2(7)   -101_556  .      1_555  N
  O2        GE3       O9                103.1(7)   -101_556  .      2_655  N
  O7        GE3       O8                108.1(7)      1_555  .      1_555  N
  O7        GE3       O9                108.8(7)      1_555  .      2_655  N
  O8        GE3       O9                118.6(7)      1_555  .      2_655  N
  GE1       O2        GE3               124.3(6)     -2_555  .   -101_556  N
  GE1       O5        GE2               131.7(8)      1_555  .    102_545  N
  GE2       O7        GE3               133.5(8)      1_555  .      1_555  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
"external Si standard"

_diffrn_ambient_temperature       298
_diffrn_source                    "sealed X-ray tube"
_diffrn_source_target             Cu
_diffrn_source_type               "PHILIPS PW 2283/20"
_diffrn_measurement_device_type   "transmission diffractometer Stadi-P (STOE)"
_diffrn_detector                  "position sensitive detector"
_diffrn_detector_type             "linear mini-PSD (STOE)"
       # make or model of detector

_pd_meas_scan_method              step       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection
"STOE Powder Software Package (STOE, Germany)"
_computing_data_reduction
"STOE Powder Software Package (STOE, Germany)"

# 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      ?

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

_diffrn_radiation_monochromator   "Primary, curved Ge 111"

# 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           260
_pd_instr_dist_mono/spec          130
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          220

# 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               7       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               0.1       # 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.
"powder on Mylar film"

_pd_spec_mount_mode               transmission       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    flat_sheet       # 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        11.995    0.000    0.000
 17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640 
  International_Tables_Vol_C
  Pr         8.005    0.000    0.000
 22.0440 2.77393 19.6697 0.22209 12.3856 16.7669 2.82428 143.644 2.05830 
  International_Tables_Vol_C
  Ge        24.0    0.000    0.000
 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 
  International_Tables_Vol_C
  O        72.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.8
_diffrn_radiation_wavelength           1.54056
_diffrn_radiation_type                 'Cu K\a~1~'
_pd_proc_ls_prof_R_factor              0.0146
_pd_proc_ls_prof_wR_factor             0.0210
_pd_proc_ls_prof_wR_expected           0.0109
_refine_ls_R_Fsqd_factor               0.02287

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    7444.23     2:   -4860.82     3:    1883.49     4:   -1032.81    
      5:    147.796     6:    158.391     7:   -236.902     8:    187.829    
      9:   -109.507    10:    33.6554    11:   -3.30931    12:  -0.546400    
     13:    2.31041    14:   -9.14378    15:    28.3892    16:   -12.4808    
     17:    13.7951    18:   -10.4052    19:   -2.13767    20:   -11.3276    
     21:    8.73984    22:   0.419929    23:   -20.3249    24:    13.1932    
     25:   -15.7478    26:    19.6511    27:   -8.32318    28:    11.4096    
     29:    4.97200    30:   -8.12908    31:    24.4025    32:   -12.5017    
     33:    24.4411    34:   -4.89741    35:    1.67149    36:    16.0762    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.33602         0.0000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        1.68236
_exptl_absorpt_correction_T_max        3.10746
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   34.560 #2(GV)   =  -21.900 #3(GW)   =   16.974
 #4(GP)   =    0.000 #5(LX)   =    1.322 #6(LY)   =   16.650
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=   -16.65 #12(ptec)=    -1.32 #13(sfec)=     0.00
 #14(L11) =   -0.029 #15(L22) =   -0.049 #16(L33) =    0.081
 #17(L12) =    0.047 #18(L13) =    0.002 #19(L23) =    0.009
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2017-12-05T13:24:27
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              119.98
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              4.96504
_pd_proc_2theta_range_max              119.94505
_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
  14791.0     0.0000676   14710.42188   14710.42188
  14746.0     0.0000678   14703.55566   14703.55566
  14711.0     0.0000680   14697.56738   14697.56738
  14840.0     0.0000674   14692.39258   14692.39258
  14564.0     0.0000687   14687.97070   14687.97070
  14526.0     0.0000688   14684.24316   14684.24316
  14623.0     0.0000684   14681.15430   14681.15430
  14712.0     0.0000680   14678.65137   14678.65137
  14598.0     0.0000685   14676.68359   14676.68359
  14628.0     0.0000684   14675.20215   14675.20215
  14663.0     0.0000682   14674.16309   14674.16309
  14584.0     0.0000686   14673.52148   14673.52148
  14742.0     0.0000678   14673.23730   14673.23730
  14436.0     0.0000693   14673.27051   14673.27051
  14757.0     0.0000678   14673.58496   14673.58496
  14802.0     0.0000676   14674.14551   14674.14551
  14623.0     0.0000684   14674.91895   14674.91895
  14462.0     0.0000691   14675.87500   14675.87500
  14696.0     0.0000680   14676.98242   14676.98242
  14793.0     0.0000676   14678.21680   14678.21680
  14737.0     0.0000679   14679.54883   14679.54883
  14734.0     0.0000679   14680.95801   14680.95801
  14969.0     0.0000668   14682.41797   14682.41797
  14775.0     0.0000677   14683.91113   14683.91113
  14611.0     0.0000684   14685.41504   14685.41504
  14738.0     0.0000679   14686.91211   14686.91211
  14703.0     0.0000680   14688.38672   14688.38672
  14896.0     0.0000671   14689.82227   14689.82227
  14607.0     0.0000685   14691.20410   14691.20410
  14544.0     0.0000688   14692.52051   14692.52051
  14701.0     0.0000680   14693.75781   14693.75781
  14776.0     0.0000677   14694.90527   14694.90527
  15000.0     0.0000667   14695.95410   14695.95410
  14805.0     0.0000675   14696.89453   14696.89453
  14714.0     0.0000680   14697.71777   14697.71777
  14939.0     0.0000669   14698.41895   14698.41895
  14591.0     0.0000685   14698.99023   14698.99023
  14671.0     0.0000682   14699.42676   14699.42676
  14371.0     0.0000696   14699.72559   14699.72559
  14643.0     0.0000683   14699.87988   14699.87988
  14635.0     0.0000683   14699.88867   14699.88867
  14648.0     0.0000683   14699.74805   14699.74805
  14757.0     0.0000678   14699.45703   14699.45703
  14564.0     0.0000687   14699.01563   14699.01563
  14768.0     0.0000677   14698.42188   14698.42188
  14705.0     0.0000680   14697.67578   14697.67578
  14758.0     0.0000678   14696.77734   14696.77734
  14665.0     0.0000682   14695.72949   14695.72949
  14776.0     0.0000677   14694.53125   14694.53125
  14714.0     0.0000680   14693.18555   14693.18555
  14531.0     0.0000688   14691.69531   14691.69531
  14728.0     0.0000679   14690.06055   14690.06055
  14695.0     0.0000681   14688.28711   14688.28711
  14764.0     0.0000677   14686.37598   14686.37598
  14638.0     0.0000683   14684.33203   14684.33203
  14442.0     0.0000692   14682.15820   14682.15820
  14805.0     0.0000675   14679.85840   14679.85840
  14695.0     0.0000681   14677.43848   14677.43848
  14596.0     0.0000685   14674.90039   14674.90039
  14488.0     0.0000690   14672.25000   14672.25000
  14641.0     0.0000683   14669.49219   14669.49219
  14648.0     0.0000683   14666.63086   14666.63086
  14624.0     0.0000684   14663.67188   14663.67188
  14689.0     0.0000681   14660.62012   14660.62012
  14648.0     0.0000683   14657.48047   14657.48047
  14702.0     0.0000680   14654.25879   14654.25879
  14593.0     0.0000685   14650.95996   14650.95996
  14638.0     0.0000683   14647.58984   14647.58984
  14480.0     0.0000691   14644.15234   14644.15234
  14515.0     0.0000689   14640.65527   14640.65527
  14657.0     0.0000682   14637.10254   14637.10254
  14632.0     0.0000683   14633.49902   14633.49902
  14612.0     0.0000684   14629.85156   14629.85156
  14688.0     0.0000681   14626.16406   14626.16406
  14620.0     0.0000684   14622.44336   14622.44336
  14597.0     0.0000685   14618.69336   14618.69336
  14527.0     0.0000688   14614.92090   14614.92090
  14507.0     0.0000689   14611.12891   14611.12891
  14897.0     0.0000671   14607.32422   14607.32422
  14763.0     0.0000677   14603.51172   14603.51172
  14595.0     0.0000685   14599.69531   14599.69531
  14409.0     0.0000694   14595.87988   14595.87988
  14578.0     0.0000686   14592.07129   14592.07129
  14497.0     0.0000690   14588.27344   14588.27344
  14641.0     0.0000683   14584.49023   14584.49023
  14545.0     0.0000688   14580.72656   14580.72656
  14607.0     0.0000685   14576.98730   14576.98730
  14575.0     0.0000686   14573.27539   14573.27539
  14586.0     0.0000686   14569.59570   14569.59570
  14682.0     0.0000681   14565.95117   14565.95117
  14579.0     0.0000686   14562.34668   14562.34668
  14566.0     0.0000687   14558.78516   14558.78516
  14401.0     0.0000694   14555.26953   14555.26953
  14514.0     0.0000689   14551.80371   14551.80371
  14537.0     0.0000688   14548.39063   14548.39063
  14664.0     0.0000682   14545.03418   14545.03418
  14582.0     0.0000686   14541.73535   14541.73535
  14640.0     0.0000683   14538.49707   14538.49707
  14463.0     0.0000691   14535.32422   14535.32422
  14485.0     0.0000690   14532.21680   14532.21680
  14543.0     0.0000688   14529.17773   14529.17773
  14450.0     0.0000692   14526.20898   14526.20898
  14571.0     0.0000686   14523.31250   14523.31250
  14453.0     0.0000692   14520.49023   14520.49023
  14570.0     0.0000686   14517.74414   14517.74414
  14552.0     0.0000687   14515.07520   14515.07520
  14591.0     0.0000685   14512.48438   14512.48438
  14479.0     0.0000691   14509.97363   14509.97363
  14622.0     0.0000684   14507.54199   14507.54199
  14556.0     0.0000687   14505.19336   14505.19336
  14595.0     0.0000685   14502.92676   14502.92676
  14459.0     0.0000692   14500.74219   14500.74219
  14626.0     0.0000684   14498.64160   14498.64160
  14558.0     0.0000687   14496.62500   14496.62500
  14797.0     0.0000676   14494.69043   14494.69043
  14719.0     0.0000679   14492.84180   14492.84180
  14537.0     0.0000688   14491.07520   14491.07520
  14518.0     0.0000689   14489.39258   14489.39258
  14433.0     0.0000693   14487.79199   14487.79199
  14537.0     0.0000688   14486.27441   14486.27441
  14592.0     0.0000685   14484.83984   14484.83984
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  4095.0     .            .             .
_pd_meas_number_of_points              5750
_pd_proc_number_of_points              5750

_reflns_number_total                   1345
_reflns_limit_h_min                    0
_reflns_limit_h_max                    16
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -17
_reflns_limit_l_max                    18
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               7.794
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
