data_SR3SM2GE6O18_publ

_pd_block_id
  2017-12-05T12:07|SR3SM2GE6O18|Chufarov|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-12-05T12:07
_audit_author_name                     Chufarov
_audit_update_record
; 2017-12-05T12:07  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                0.02
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           109
_refine_ls_goodness_of_fit_all         1.56
_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 Samarium Germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Sr3 Sm2 (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      5.067
_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/Sr3Sm2Ge6O18/Sr3Sm2Ge6O1"
_cell_length_a                         13.97927(15)
_cell_length_b                         8.55830(10)
_cell_length_c                         14.15242(18)
_cell_angle_alpha                      90.0
_cell_angle_beta                       94.8011(6)
_cell_angle_gamma                      90.0
_cell_volume                           1687.24(5)
_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     0.16691(17)  0.1237(4)    0.40876(15)  0.4449(7)  Uiso   0.0202(15)    8
Sm
Sm1     0.16691(17)  0.1237(4)    0.40876(15)  0.5551(7)  Uiso   0.0202(15)    8
Sr
Sr2     0.34232(20)  0.1265(6)    0.05086(18)  1.0        Uiso   0.0234(16)    8
Sr
Sr3     0.0          0.3820(4)    0.25         0.1095(9)  Uiso   0.0092(16)    4
Sm
Sm3     0.0          0.3820(4)    0.25         0.8905(9)  Uiso   0.0092(16)    4
Ge
Ge1     0.08735(29)  0.0476(4)    0.12210(29)  1.0        Uiso   0.0177(19)    8
Ge
Ge2     0.26283(24)  0.3650(9)    0.24393(23)  1.0        Uiso   0.0157(18)    8
Ge
Ge3     0.40992(30)  0.1871(4)    0.38653(27)  1.0        Uiso   0.0188(20)    8
O 
O1     -0.0016(11)   0.1889(19)   0.1326(12)   1.0        Uiso   0.0153(19)    8
O 
O2      0.0265(8)    0.1339(24)   0.5988(9)    1.0        Uiso   0.0153(19)    8
O 
O3      0.1610(9)    0.3570(23)   0.3105(9)    1.0        Uiso   0.0153(19)    8
O 
O4      0.1637(12)   0.0683(17)   0.0347(10)   1.0        Uiso   0.0153(19)    8
O 
O5      0.1563(14)   0.0229(18)   0.2329(12)   1.0        Uiso   0.0153(19)    8
O 
O6      0.2491(8)    0.3669(23)   0.1245(9)    1.0        Uiso   0.0153(19)    8
O 
O7      0.3358(13)   0.2029(19)   0.2798(10)   1.0        Uiso   0.0153(19)    8
O 
O8      0.3321(11)   0.1585(21)   0.4736(10)   1.0        Uiso   0.0153(19)    8
O 
O9      0.5070(12)   0.0422(18)   0.1254(11)   1.0        Uiso   0.0153(19)    8
     
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ge6 O18 Sm2 Sr3"
_chemical_formula_weight               1287.24
_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               2.402(16)  .      2_555  N
  Sr1       O2               3.461(11)  .      1_555  N
  Sr1       O2               3.483(18)  .     -1_556  N
  Sr1       O3               2.430(18)  .      1_555  N
  Sr1       O4               2.428(15)  .     -2_555  N
  Sr1       O5               2.627(16)  .      1_555  N
  Sr1       O6               2.554(18)  .    102_545  N
  Sr1       O7               3.176(14)  .      1_555  N
  Sr1       O8               2.431(16)  .      1_555  N
  Sr1       O8               2.499(16)  .   -101_556  N
  Sm1       O1               2.402(16)  .      2_555  N
  Sm1       O2               3.461(11)  .      1_555  N
  Sm1       O2               3.483(18)  .     -1_556  N
  Sm1       O3               2.430(18)  .      1_555  N
  Sm1       O4               2.428(15)  .     -2_555  N
  Sm1       O5               2.627(16)  .      1_555  N
  Sm1       O6               2.554(18)  .    102_545  N
  Sm1       O7               3.176(14)  .      1_555  N
  Sm1       O8               2.431(16)  .      1_555  N
  Sm1       O8               2.499(16)  .   -101_556  N
  Sr2       O1               3.894(15)  .   -101_555  N
  Sr2       O2               3.318(15)  .   -102_554  N
  Sr2       O3               3.031(17)  .    102_545  N
  Sr2       O4               2.537(16)  .      1_555  N
  Sr2       O4               2.877(15)  .   -101_555  N
  Sr2       O5               3.912(17)  .      1_555  N
  Sr2       O6               2.692(17)  .      1_555  N
  Sr2       O6               2.695(12)  .   -101_555  N
  Sr2       O7               3.314(14)  .      1_555  N
  Sr2       O8               2.672(18)  .     -2_554  N
  Sr2       O9               2.555(17)  .      1_555  N
  Sr2       O9               3.691(14)  .     -1_655  N
  Sr3       O1               2.342(16)  .      1_555  N
  Sr3       O1               2.342(16)  .      2_555  N
  Sr3       O3               2.349(12)  .      1_555  N
  Sr3       O3               2.349(12)  .      2_555  N
  Sr3       O5               3.791(17)  .      1_555  N
  Sr3       O5               3.791(17)  .      2_555  N
  Sr3       O7               3.626(17)  .    101_455  N
  Sr3       O7               3.626(17)  .    102_555  N
  Sr3       O9               2.242(15)  .    101_455  N
  Sr3       O9               2.242(15)  .    102_555  N
  Sm3       O1               2.342(16)  .      1_555  N
  Sm3       O1               2.342(16)  .      2_555  N
  Sm3       O3               2.349(12)  .      1_555  N
  Sm3       O3               2.349(12)  .      2_555  N
  Sm3       O5               3.791(17)  .      1_555  N
  Sm3       O5               3.791(17)  .      2_555  N
  Sm3       O7               3.626(17)  .    101_455  N
  Sm3       O7               3.626(17)  .    102_555  N
  Sm3       O9               2.242(15)  .    101_455  N
  Sm3       O9               2.242(15)  .    102_555  N
  Ge1       Ge2               3.957(8)  .      1_555  N
  Ge1       Ge2               3.124(6)  .    102_545  N
  Ge1       Ge3               3.088(4)  .    102_545  N
  Ge1       O1               1.750(15)  .      1_555  N
  Ge1       O1               3.956(15)  .      2_555  N
  Ge1       O2               3.467(13)  .      2_555  N
  Ge1       O2               1.788(18)  .     -2_554  N
  Ge1       O3               3.837(17)  .      1_555  N
  Ge1       O3               3.923(14)  .    102_545  N
  Ge1       O4               1.709(14)  .      1_555  N
  Ge1       O5               1.783(17)  .      1_555  N
  Ge1       O6               3.545(16)  .      1_555  N
  Ge1       O7               3.396(15)  .    102_545  N
  Ge1       O8               3.801(18)  .    102_545  N
  Ge2       Ge1               3.957(8)  .      1_555  N
  Ge2       Ge1               3.124(6)  .    102_555  N
  Ge2       Ge3               3.150(6)  .      1_555  N
  Ge2       O2               3.539(13)  .   -101_556  N
  Ge2       O3               1.774(12)  .      1_555  N
  Ge2       O4               3.655(15)  .    102_555  N
  Ge2       O5               3.282(17)  .      1_555  N
  Ge2       O5               1.774(18)  .    102_555  N
  Ge2       O6               1.686(12)  .      1_555  N
  Ge2       O7               1.771(17)  .      1_555  N
  Ge2       O7               3.209(16)  .    102_555  N
  Ge2       O8               3.755(17)  .      1_555  N
  Ge3       Ge1               3.088(4)  .    102_555  N
  Ge3       Ge2               3.150(6)  .      1_555  N
  Ge3       O1               3.750(17)  .   -102_555  N
  Ge3       O2               1.775(19)  .   -101_556  N
  Ge3       O3               3.842(15)  .      1_555  N
  Ge3       O4               3.625(16)  .    102_555  N
  Ge3       O5               3.422(17)  .    102_555  N
  Ge3       O6               3.523(17)  .    102_545  N
  Ge3       O7               1.764(16)  .      1_555  N
  Ge3       O8               1.728(13)  .      1_555  N
  Ge3       O9               1.717(16)  .      2_655  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       O3                 71.5(4)      2_555  .      1_555  N
  O1        Sr1       O4                105.1(5)      2_555  .     -2_555  N
  O1        Sr1       O5                 82.5(6)      2_555  .      1_555  N
  O1        Sr1       O6                127.1(5)      2_555  .    102_545  N
  O1        Sr1       O8                158.1(5)      2_555  .      1_555  N
  O1        Sr1       O8                 86.6(6)      2_555  .   -101_556  N
  O3        Sr1       O4                167.0(5)      1_555  .     -2_555  N
  O3        Sr1       O5                 74.4(5)      1_555  .      1_555  N
  O3        Sr1       O6                126.6(5)      1_555  .    102_545  N
  O3        Sr1       O8                 95.8(5)      1_555  .      1_555  N
  O3        Sr1       O8                 76.5(5)      1_555  .   -101_556  N
  O4        Sr1       O5                118.1(5)     -2_555  .      1_555  N
  O4        Sr1       O6                 65.8(5)     -2_555  .    102_545  N
  O4        Sr1       O8                 83.2(6)     -2_555  .      1_555  N
  O4        Sr1       O8                 90.9(4)     -2_555  .   -101_556  N
  O5        Sr1       O6                 62.2(5)      1_555  .    102_545  N
  O5        Sr1       O8                112.0(6)      1_555  .      1_555  N
  O5        Sr1       O8                150.8(5)      1_555  .   -101_556  N
  O6        Sr1       O8                 74.8(5)    102_545  .      1_555  N
  O6        Sr1       O8                142.0(5)    102_545  .   -101_556  N
  O8        Sr1       O8                 72.8(6)      1_555  .   -101_556  N
  O1        Sm1       O3                 71.5(4)      2_555  .      1_555  N
  O1        Sm1       O4                105.1(5)      2_555  .     -2_555  N
  O1        Sm1       O5                 82.5(6)      2_555  .      1_555  N
  O1        Sm1       O6                127.1(5)      2_555  .    102_545  N
  O1        Sm1       O8                158.1(5)      2_555  .      1_555  N
  O1        Sm1       O8                 86.6(6)      2_555  .   -101_556  N
  O3        Sm1       O4                167.0(5)      1_555  .     -2_555  N
  O3        Sm1       O5                 74.4(5)      1_555  .      1_555  N
  O3        Sm1       O6                126.6(5)      1_555  .    102_545  N
  O3        Sm1       O8                 95.8(5)      1_555  .      1_555  N
  O3        Sm1       O8                 76.5(5)      1_555  .   -101_556  N
  O4        Sm1       O5                118.1(5)     -2_555  .      1_555  N
  O4        Sm1       O6                 65.8(5)     -2_555  .    102_545  N
  O4        Sm1       O8                 83.2(6)     -2_555  .      1_555  N
  O4        Sm1       O8                 90.9(4)     -2_555  .   -101_556  N
  O5        Sm1       O6                 62.2(5)      1_555  .    102_545  N
  O5        Sm1       O8                112.0(6)      1_555  .      1_555  N
  O5        Sm1       O8                150.8(5)      1_555  .   -101_556  N
  O6        Sm1       O8                 74.8(5)    102_545  .      1_555  N
  O6        Sm1       O8                142.0(5)    102_545  .   -101_556  N
  O8        Sm1       O8                 72.8(6)      1_555  .   -101_556  N
  O3        Sr2       O4                 80.8(4)    102_545  .      1_555  N
  O3        Sr2       O4                164.1(4)    102_545  .   -101_555  N
  O3        Sr2       O6                107.3(4)    102_545  .      1_555  N
  O3        Sr2       O6                125.5(5)    102_545  .   -101_555  N
  O3        Sr2       O8                 64.4(4)    102_545  .     -2_554  N
  O3        Sr2       O9                 65.2(4)    102_545  .      1_555  N
  O4        Sr2       O4                 98.4(5)      1_555  .   -101_555  N
  O4        Sr2       O6                 71.3(4)      1_555  .      1_555  N
  O4        Sr2       O6                 62.2(4)      1_555  .   -101_555  N
  O4        Sr2       O8                 76.4(5)      1_555  .     -2_554  N
  O4        Sr2       O9                145.9(5)      1_555  .      1_555  N
  O4        Sr2       O6                 58.1(4)   -101_555  .      1_555  N
  O4        Sr2       O6                 66.3(5)   -101_555  .   -101_555  N
  O4        Sr2       O8                131.1(4)   -101_555  .     -2_554  N
  O4        Sr2       O9                115.1(5)   -101_555  .      1_555  N
  O6        Sr2       O6                 97.6(4)      1_555  .   -101_555  N
  O6        Sr2       O8                147.7(4)      1_555  .     -2_554  N
  O6        Sr2       O9                120.3(5)      1_555  .      1_555  N
  O6        Sr2       O8                 68.7(5)   -101_555  .     -2_554  N
  O6        Sr2       O9                136.7(4)   -101_555  .      1_555  N
  O8        Sr2       O9                 85.8(5)     -2_554  .      1_555  N
  O1        Sr3       O1                 90.2(8)      1_555  .      2_555  N
  O1        Sr3       O3                 98.4(5)      1_555  .      1_555  N
  O1        Sr3       O3                 74.0(6)      1_555  .      2_555  N
  O1        Sr3       O9                 82.6(4)      1_555  .    101_455  N
  O1        Sr3       O9                172.2(6)      1_555  .    102_555  N
  O1        Sr3       O3                 74.0(6)      2_555  .      1_555  N
  O1        Sr3       O3                 98.4(5)      2_555  .      2_555  N
  O1        Sr3       O9                172.2(6)      2_555  .    101_455  N
  O1        Sr3       O9                 82.6(4)      2_555  .    102_555  N
  O3        Sr3       O3               169.5(10)      1_555  .      2_555  N
  O3        Sr3       O9                103.8(5)      1_555  .    101_455  N
  O3        Sr3       O9                 82.7(6)      1_555  .    102_555  N
  O3        Sr3       O9                 82.7(6)      2_555  .    101_455  N
  O3        Sr3       O9                103.8(5)      2_555  .    102_555  N
  O9        Sr3       O9                104.6(8)    101_455  .    102_555  N
  O1        Sm3       O1                 90.2(8)      1_555  .      2_555  N
  O1        Sm3       O3                 98.4(5)      1_555  .      1_555  N
  O1        Sm3       O3                 74.0(6)      1_555  .      2_555  N
  O1        Sm3       O9                 82.6(4)      1_555  .    101_455  N
  O1        Sm3       O9                172.2(6)      1_555  .    102_555  N
  O1        Sm3       O3                 74.0(6)      2_555  .      1_555  N
  O1        Sm3       O3                 98.4(5)      2_555  .      2_555  N
  O1        Sm3       O9                172.2(6)      2_555  .    101_455  N
  O1        Sm3       O9                 82.6(4)      2_555  .    102_555  N
  O3        Sm3       O3               169.5(10)      1_555  .      2_555  N
  O3        Sm3       O9                103.8(5)      1_555  .    101_455  N
  O3        Sm3       O9                 82.7(6)      1_555  .    102_555  N
  O3        Sm3       O9                 82.7(6)      2_555  .    101_455  N
  O3        Sm3       O9                103.8(5)      2_555  .    102_555  N
  O9        Sm3       O9                104.6(8)    101_455  .    102_555  N
  O1        Ge1       O2                106.6(9)      1_555  .     -2_554  N
  O1        Ge1       O4                118.7(7)      1_555  .      1_555  N
  O1        Ge1       O5                110.1(8)      1_555  .      1_555  N
  O2        Ge1       O4                105.8(7)     -2_554  .      1_555  N
  O2        Ge1       O5                105.8(7)     -2_554  .      1_555  N
  O4        Ge1       O5                108.9(8)      1_555  .      1_555  N
  O3        Ge2       O5                117.3(7)      1_555  .    102_555  N
  O3        Ge2       O6                120.3(6)      1_555  .      1_555  N
  O3        Ge2       O7                106.6(8)      1_555  .      1_555  N
  O5        Ge2       O6                101.3(8)    102_555  .      1_555  N
  O5        Ge2       O7                101.6(6)    102_555  .      1_555  N
  O6        Ge2       O7                108.1(8)      1_555  .      1_555  N
  O2        Ge3       O7                106.6(6)   -101_556  .      1_555  N
  O2        Ge3       O8                112.2(7)   -101_556  .      1_555  N
  O2        Ge3       O9                107.4(8)   -101_556  .      2_655  N
  O7        Ge3       O8                105.2(8)      1_555  .      1_555  N
  O7        Ge3       O9                108.9(7)      1_555  .      2_655  N
  O8        Ge3       O9                116.1(8)      1_555  .      2_655  N
  Ge1       O2        Ge3               120.2(7)     -2_555  .   -101_556  N
  Ge1       O5        Ge2               122.8(9)      1_555  .    102_545  N
  Ge2       O7        Ge3               126.1(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        11.997    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
  Sm        8.003    0.000    0.000
 24.0042 2.47274 19.4258 0.19645 13.4396 14.3996 2.89604 128.007 2.20963 
  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              0.0125
_pd_proc_ls_prof_wR_factor             0.0166
_pd_proc_ls_prof_wR_expected           0.0107
_refine_ls_R_Fsqd_factor               0.02579

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    7621.35     2:   -4831.10     3:    466.749     4:   -742.993    
      5:    113.319     6:    188.000     7:   -181.185     8:    90.8662    
      9:   -5.41878    10:   -29.8877    11:    15.0958    12:    19.3215    
     13:   -27.3332    14:    14.9883    15:    8.75508    16:   -32.8092    
     17:    45.9297    18:   -27.5043    19:    11.1239    20:    7.49466    
     21:  -0.620065    22:   -4.60730    23:   -5.02998    24:    10.4920    
     25:   -24.0488    26:    26.6902    27:   -23.8442    28:    5.77161    
     29:    10.8248    30:   -21.3574    31:    20.3261    32:   -21.6002    
     33:    5.31257    34:    9.77396    35:   -18.8447    36:    7.22577    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.33342         0.0000    
Correction is refined.
;
_exptl_absorpt_correction_T_min        0.31357
_exptl_absorpt_correction_T_max        0.59811
# 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)   =   68.724 #2(GV)   =  -21.900 #3(GW)   =   15.167
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   17.733
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=   -15.54 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =   -0.039 #16(L33) =    0.098
 #17(L12) =    0.069 #18(L13) =    0.008 #19(L23) =    0.036
 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                 2017-12-05T12:07:07
_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              4.95911
_pd_proc_2theta_range_max              119.93912
_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
  13517.0    0.0000740   13363.69629   13363.69922
  13356.0    0.0000749   13364.61426   13364.61719
  13395.0    0.0000747   13365.03809   13365.04102
  13206.0    0.0000757   13365.01172   13365.01367
  13341.0    0.0000750   13364.57910   13364.58105
  13499.0    0.0000741   13363.77930   13363.78125
  13264.0    0.0000754   13362.64941   13362.65137
  13323.0    0.0000751   13361.22363   13361.22656
  13434.0    0.0000744   13359.53418   13359.53711
  13428.0    0.0000745   13357.61133   13357.61426
  13354.0    0.0000749   13355.48047   13355.48340
  13309.0    0.0000751   13353.16895   13353.17090
  13269.0    0.0000754   13350.69727   13350.70020
  13496.0    0.0000741   13348.08887   13348.09180
  13168.0    0.0000759   13345.36328   13345.36523
  13346.0    0.0000749   13342.53809   13342.54004
  13275.0    0.0000753   13339.62891   13339.63086
  13422.0    0.0000745   13336.65234   13336.65430
  13437.0    0.0000744   13333.62012   13333.62207
  13155.0    0.0000760   13330.54590   13330.54785
  13502.0    0.0000741   13327.44043   13327.44238
  13319.0    0.0000751   13324.31445   13324.31641
  13360.0    0.0000749   13321.17578   13321.17773
  13248.0    0.0000755   13318.03320   13318.03516
  13395.0    0.0000747   13314.89355   13314.89551
  13413.0    0.0000746   13311.76367   13311.76563
  13273.0    0.0000753   13308.64941   13308.65137
  13145.0    0.0000761   13305.55469   13305.55664
  13385.0    0.0000747   13302.48535   13302.48730
  13177.0    0.0000759   13299.44238   13299.44434
  13295.0    0.0000752   13296.43164   13296.43359
  13161.0    0.0000760   13293.45410   13293.45605
  13258.0    0.0000754   13290.51172   13290.51367
  13338.0    0.0000750   13287.60742   13287.60938
  13122.0    0.0000762   13284.74219   13284.74414
  13145.0    0.0000761   13281.91699   13281.91797
  13225.0    0.0000756   13279.13086   13279.13281
  13238.0    0.0000755   13276.38672   13276.38770
  13417.0    0.0000745   13273.68262   13273.68457
  13250.0    0.0000755   13271.02051   13271.02148
  13289.0    0.0000753   13268.39844   13268.39941
  13520.0    0.0000740   13265.81641   13265.81738
  13222.0    0.0000756   13263.27344   13263.27539
  13165.0    0.0000760   13260.77051   13260.77148
  13174.0    0.0000759   13258.30469   13258.30566
  13147.0    0.0000761   13255.87598   13255.87793
  13202.0    0.0000757   13253.48340   13253.48535
  13337.0    0.0000750   13251.12695   13251.12793
  13374.0    0.0000748   13248.80273   13248.80469
  13456.0    0.0000743   13246.51270   13246.51367
  13484.0    0.0000742   13244.25391   13244.25586
  13190.0    0.0000758   13242.02637   13242.02734
  13052.0    0.0000766   13239.82813   13239.82910
  13236.0    0.0000756   13237.65820   13237.65918
  13288.0    0.0000753   13235.51563   13235.51660
  13333.0    0.0000750   13233.39941   13233.40039
  13284.0    0.0000753   13231.30859   13231.30957
  13176.0    0.0000759   13229.24219   13229.24316
  13250.0    0.0000755   13227.19824   13227.20020
  13144.0    0.0000761   13225.17871   13225.17969
  13151.0    0.0000760   13223.17969   13223.18066
  13141.0    0.0000761   13221.20215   13221.20313
  13224.0    0.0000756   13219.24512   13219.24609
  13215.0    0.0000757   13217.30762   13217.30859
  13117.0    0.0000762   13215.38965   13215.39063
  13340.0    0.0000750   13213.49023   13213.49121
  13284.0    0.0000753   13211.60938   13211.61035
  13190.0    0.0000758   13209.74609   13209.74707
  13283.0    0.0000753   13207.90039   13207.90137
  12989.0    0.0000770   13206.07324   13206.07422
  13337.0    0.0000750   13204.26270   13204.26367
  13138.0    0.0000761   13202.46973   13202.47070
  13216.0    0.0000757   13200.69434   13200.69531
  13446.0    0.0000744   13198.93555   13198.93652
  13076.0    0.0000765   13197.19531   13197.19629
  13064.0    0.0000765   13195.47266   13195.47363
  13134.0    0.0000761   13193.76758   13193.76855
  13291.0    0.0000752   13192.08008   13192.08105
  13169.0    0.0000759   13190.41211   13190.41309
  13210.0    0.0000757   13188.76270   13188.76367
  13174.0    0.0000759   13187.13281   13187.13379
  13357.0    0.0000749   13185.52344   13185.52441
  13332.0    0.0000750   13183.93359   13183.93457
  13005.0    0.0000769   13182.36523   13182.36719
  13258.0    0.0000754   13180.81836   13180.82031
  13208.0    0.0000757   13179.29395   13179.29492
  13209.0    0.0000757   13177.79297   13177.79395
  13211.0    0.0000757   13176.31445   13176.31641
  13242.0    0.0000755   13174.86133   13174.86230
  13388.0    0.0000747   13173.43359   13173.43457
  13012.0    0.0000769   13172.03027   13172.03125
  13019.0    0.0000768   13170.65527   13170.65625
  13305.0    0.0000752   13169.30664   13169.30762
  13561.0    0.0000737   13167.98633   13167.98730
  13315.0    0.0000751   13166.69531   13166.69727
  13271.0    0.0000754   13165.43359   13165.43555
  13112.0    0.0000763   13164.20313   13164.20508
  12988.0    0.0000770   13163.00293   13163.00586
  13129.0    0.0000762   13161.83594   13161.83984
  13252.0    0.0000755   13160.70215   13160.70801
  13250.0    0.0000755   13159.60156   13159.61230
  13209.0    0.0000757   13158.53516   13158.55469
  13225.0    0.0000756   13157.50488   13157.53711
  13188.0    0.0000758   13156.50977   13156.56152
  13053.0    0.0000766   13155.55176   13155.62598
  13082.0    0.0000764   13154.63086   13154.72656
  13229.0    0.0000756   13153.74707   13153.85156
  13247.0    0.0000755   13152.90332   13152.99512
  13225.0    0.0000756   13152.09766   13152.16309
  13121.0    0.0000762   13151.33105   13151.37012
  13100.0    0.0000763   13150.60645   13150.62500
  13201.0    0.0000758   13149.92090   13149.92969
  13090.0    0.0000764   13149.27734   13149.28125
  13282.0    0.0000753   13148.67480   13148.67773
  13211.0    0.0000757   13148.11328   13148.11621
  13027.0    0.0000768   13147.59570   13147.59766
  13104.0    0.0000763   13147.11914   13147.12109
  13085.0    0.0000764   13146.68555   13146.68848
  13057.0    0.0000766   13146.29492   13146.29688
  13024.0    0.0000768   13145.94727   13145.94824
  12906.0    0.0000775   13145.64258   13145.64453
  13001.0    0.0000769   13145.38086   13145.38281
  13152.0    0.0000760   13145.16211   13145.16406
  13057.0    0.0000766   13144.98730   13144.98828
  13182.0    0.0000759   13144.85449   13144.85547
  13080.0    0.0000765   13144.76465   13144.76563
  12954.0    0.0000772   13144.71680   13144.71777
  12999.0    0.0000769   13144.71191   13144.71289
  12870.0    0.0000777   13144.74805   13144.75000
  13106.0    0.0000763   13144.82617   13144.82813
  13212.0    0.0000757   13144.94531   13144.94727
  13024.0    0.0000768   13145.10547   13145.10742
  13136.0    0.0000761   13145.30566   13145.30762
  13272.0    0.0000753   13145.54492   13145.54688
  13236.0    0.0000756   13145.82422   13145.82520
  13348.0    0.0000749   13146.14063   13146.14160
  13092.0    0.0000764   13146.49512   13146.49707
  13131.0    0.0000762   13146.88574   13146.88770
  13057.0    0.0000766   13147.31250   13147.31445
  13137.0    0.0000761   13147.77441   13147.77637
  13172.0    0.0000759   13148.27051   13148.27246
  12923.0    0.0000774   13148.79980   13148.80176
  13242.0    0.0000755   13149.36133   13149.36230
  13178.0    0.0000759   13149.95313   13149.95508
  13308.0    0.0000751   13150.57520   13150.57715
  13214.0    0.0000757   13151.22656   13151.22754
  13350.0    0.0000749   13151.90527   13151.90625
  13252.0    0.0000755   13152.60938   13152.61133
  12953.0    0.0000772   13153.33984   13153.34180
  13105.0    0.0000763   13154.09375   13154.09473
  13311.0    0.0000751   13154.86914   13154.87109
  13054.0    0.0000766   13155.66699   13155.66797
  13093.0    0.0000764   13156.48340   13156.48438
  12926.0    0.0000774   13157.31836   13157.31934
  13192.0    0.0000758   13158.16992   13158.17090
  13236.0    0.0000756   13159.03613   13159.03711
  13141.0    0.0000761   13159.91602   13159.91699
  12999.0    0.0000769   13160.80762   13160.80957
  13031.0    0.0000767   13161.70996   13161.71191
  12899.0    0.0000775   13162.62109   13162.62207
  13047.0    0.0000766   13163.53906   13163.54004
  13082.0    0.0000764   13164.46191   13164.46289
  13280.0    0.0000753   13165.38867   13165.38965
  12994.0    0.0000770   13166.31738   13166.31934
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  2945.0    .            .             .
_pd_meas_number_of_points              5750
_pd_proc_number_of_points              5750

_reflns_number_total                   1256
_reflns_limit_h_min                    0
_reflns_limit_h_max                    16
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -16
_reflns_limit_l_max                    16
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               12.444
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
