data_CLEANREFINEMENT_publ

_pd_block_id
  2019-09-09T12:22|CLEANREFINEMENT|allen|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-09-09T12:22
_audit_author_name                     allen
_audit_update_record
; 2019-09-09T12:22  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            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_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                   ?
_journal_year                        ?
_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
; ?
;
_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
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 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                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_CLEANREFINEMENT_overall

_refine_ls_shift/su_max                1.32
_refine_ls_shift/su_mean               0.10
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           147
_refine_ls_goodness_of_fit_all         0.72
_refine_ls_number_restraints           173
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2019-09-09T12:22|CLEANREFINEMENT_phase1|allen||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_CLEANREFINEMENT_phase_1

_pd_block_id
  2019-09-09T12:22|CLEANREFINEMENT_phase1|allen||

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

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293
_diffrn_ambient_temperature       293
_diffrn_measurement_device_type 'beamline 11-BM at Argonne National Laboratory'

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# 8. Phase information from GSAS

_pd_phase_name
    "from X:/Software/GSAS/MyWork/EMM25NewSampleAsMadeB11M/Rietveldafte"
_cell_length_a                         11.036236(35)
_cell_length_b                         22.98504(17)
_cell_length_c                         24.80596(12)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           6292.49(5)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "C m c m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,+z 
       3 +x,-y,+z+1/2 
       4 -x,-y,+z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y,-z 
      -3 -x,+y,-z+1/2 
      -4 +x,+y,-z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,+z 
     103 +x+1/2,-y+1/2,+z+1/2 
     104 -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 
    -103 -x+1/2,+y+1/2,-z+1/2 
    -104 +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
Si
Si1     0.3594(7)    0.6320(4)    0.34723(35)  0.5        Uiso   0.022        16
Si
Si2     0.2599(7)    0.8765(4)    0.34863(34)  0.5        Uiso   0.022        16
Si
Si3     0.2612(7)    0.5633(5)    0.4402(4)    0.45       Uiso   0.022        16
Si
Si4     0.3584(6)    0.5631(5)    0.5562(4)    0.5        Uiso   0.022        16
Si
Si5     0.3598(7)    0.7615(5)    0.31292(26)  0.5        Uiso   0.022        16
O 
O6      0.2734(10)   0.8073(4)    0.3422(5)    0.5        Uiso   0.02441      16
O 
O7      0.3275(22)   0.6996(4)    0.3404(5)    0.5        Uiso   0.02441      16
O 
O8      0.3066(14)   0.5005(5)    0.4170(5)    0.5        Uiso   0.02441      16
O 
O9      0.6185(5)    0.0661(5)    0.4512(5)    0.5        Uiso   0.02441      16
O 
O10     0.3311(11)   0.5786(6)    0.49469(32)  0.5        Uiso   0.02441      16
O 
O11     0.2933(10)   0.6138(5)    0.59133(34)  0.5        Uiso   0.02441      16
O 
O12     0.3829(5)    0.9055(5)    0.3654(4)    0.5        Uiso   0.02441      16
O 
O13     0.2833(9)    0.6139(5)    0.3979(4)    0.5        Uiso   0.02441      16
O 
O14     0.3388(9)    0.4004(5)    0.19412(35)  0.5        Uiso   0.02441      16
O 
O15     0.3282(10)   0.5958(5)    0.2955(4)    0.5        Uiso   0.02441      16
Si
Si16    0.6409(7)    0.6315(4)    0.15365(35)  0.5        Uiso   0.022        16
Si
Si17    0.7417(7)    0.8774(4)    0.1518(4)    0.5        Uiso   0.022        16
Si
Si18    0.7375(7)    0.5661(5)    0.0580(4)    0.5        Uiso   0.022        16
Si
Si19    0.6414(6)    0.5616(5)    0.9411(4)    0.5        Uiso   0.022        16
O 
O20     0.7260(10)   0.8084(4)    0.1594(5)    0.5        Uiso   0.02441      16
O 
O21     0.6767(22)   0.6993(4)    0.1583(5)    0.5        Uiso   0.02441      16
O 
O22     0.6926(13)   0.5009(5)    0.0744(5)    0.5        Uiso   0.02441      16
O 
O23     0.3806(5)    0.0742(5)    0.0675(5)    0.5        Uiso   0.02441      16
O 
O24     0.7087(11)   0.5797(6)    0.99552(32)  0.5        Uiso   0.02441      16
O 
O25     0.6674(9)    0.6130(5)    0.8978(4)    0.5        Uiso   0.02441      16
O 
O26     0.6180(5)    0.9102(5)    0.1580(5)    0.5        Uiso   0.02441      16
O 
O27     0.6653(10)   0.6130(5)    0.09282(33)  0.5        Uiso   0.02441      16
O 
O28     0.7110(9)    0.4029(5)    0.2946(4)    0.5        Uiso   0.02441      16
O 
O29     0.7246(8)    0.5952(5)    0.19294(34)  0.5        Uiso   0.02441      16
O 
O30     0.1178(4)    0.5605(4)    0.2604(5)    0.5        Uiso   0.02441      16
O 
O31     0.3148(9)    0.50134(28)  0.2408(4)    0.5        Uiso   0.02441      16
O 
O32     2.69365      0.24581      0.4977       0.26       Uiso   0.17154      16
O 
O33     2.25354      0.19875      0.50334      0.26       Uiso   0.17154      16
O 
O34     2.53386      0.24461      0.2892       0.26       Uiso   0.17154      16
O 
O35     2.34234      0.24893      0.48781      0.26       Uiso   0.17154      16
N 
N36     2.47219      0.22692      0.48841      0.26       Uiso   0.17154      16
O 
O37     2.54684      0.21208      0.23412      0.26       Uiso   0.17154      16
O 
O38     2.55015      0.20205      0.33691      0.26       Uiso   0.17154      16
O 
O39     2.89973      0.23439      0.45671      0.26       Uiso   0.17154      16
O 
O40     2.56904      0.27491      0.49178      0.26       Uiso   0.17154      16
O 
O41     2.52697      0.23629      0.38935      0.26       Uiso   0.17154      16
O 
O42     2.91825      0.2585       0.51453      0.26       Uiso   0.17154      16
O 
O43     2.76036      0.23729      0.44364      0.26       Uiso   0.17154      16
O 
O44     2.48922      0.18581      0.53715      0.26       Uiso   0.17154      16
Si
Si45    0.3623(5)    0.43660(27)  0.25         1.0        Uiso   0.022         8
Si
Si46    0.2587(5)    0.56390(28)  0.25         1.0        Uiso   0.022         8
O 
O47     0.3220(7)    0.7562(5)    0.25         1.0        Uiso   0.02441       8
Si
Si48    0.6411(7)    0.7605(5)    0.18678(26)  0.5        Uiso   0.022        16
O 
O49     2.5          0.19343      0.43606      0.26       Uiso   0.17154       8
Si
Si50    0.0          0.5218(4)    0.2711(4)    0.5        Uiso   0.022         8
Si
Si51    0.0          0.4472(4)    0.37106(35)  0.5        Uiso   0.022         8
Si
Si52    0.0          0.5291(4)    0.4659(4)    0.5        Uiso   0.022         8
O 
O53     0.0          0.5022(5)    0.3329(4)    0.5        Uiso   0.02441       8
O 
O54     0.0          0.4691(5)    0.43299(35)  0.5        Uiso   0.02441       8
Si
Si55    0.0          0.4504(4)    0.1703(4)    0.5        Uiso   0.022         8
Si
Si56    0.0          0.5341(4)    0.0751(4)    0.5        Uiso   0.022         8
O 
O57     0.0          0.4648(5)    0.23339(33)  0.5        Uiso   0.02441       8
O 
O58     0.0          0.5082(5)    0.1353(4)    0.5        Uiso   0.02441       8
O 
O59     0.0          0.4839(5)    0.0303(4)    0.5        Uiso   0.02441       8
O 
O60     0.5          0.7782(13)   0.3204(7)    0.5        Uiso   0.02441       8
O 
O61     0.5          0.5645(9)    0.5672(7)    0.5        Uiso   0.02441       8
O 
O62     0.5          0.6195(11)   0.3606(6)    0.5        Uiso   0.02441       8
O 
O63     0.5          0.7759(13)   0.1790(7)    0.5        Uiso   0.02441       8
O 
O64     0.5          0.5558(9)    0.9504(7)    0.5        Uiso   0.02441       8
O 
O65     0.5          0.6191(11)   0.1682(6)    0.5        Uiso   0.02441       8
O 
O66     0.5          0.4386(6)    0.2627(6)    0.5        Uiso   0.02441       8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Si 115.2       
                   O  284.0       
                   N   4.16       
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "N0.52 O35.50 Si14.40"
_chemical_formula_weight               979.69
_cell_formula_units_Z                  8

# MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
Si1   O15   1.5676
Si1   O13   1.5679
Si1   O7    1.6022
Si1   O62   1.6125
Si2   O12   1.5685
Si2   O6    1.6055
Si3   O13   1.5853
Si3   O10   1.5956
Si3   O8    1.6327
Si4   O61   1.5867
Si4   O10   1.5956
Si4   O11   1.6228
Si5   O6    1.5953
Si5   O60   1.6049
Si5   O7    1.6174
Si5   O47   1.6202
Si16  O29   1.5809
Si16  O27   1.5907
Si16  O21   1.6118
Si16  O65   1.6216
Si17  O26   1.5671
Si17  O20   1.6065
Si18  O27   1.5947
Si19  O64   1.5831
Si19  O24   1.596
Si19  O25   1.6223
Si45  O66   1.5527
Si45  O31   1.5941
Si45  O14   1.6374
Si46  O15   1.5491
Si46  O30   1.5782
Si46  O31   1.5821
Si46  O31   1.5821
Si48  O20   1.5973
Si48  O63   1.6086
Si48  O21   1.6224
Si50  O53   1.5978
Si50  O57   1.6098
Si51  O53   1.5793
Si51  O54   1.6166
Si52  O54   1.6026
Si55  O58   1.5871
Si55  O57   1.5996
Si56  O59   1.602
Si56  O58   1.6076
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
O15	Si1	O13	113.435
O15	Si1	O7	112.329
O15	Si1	O62	106.568
O7  Si1	O62	113.953
O12	Si2	O6	111.535
O20	Si2	O25	106.37
O20	Si2	O11	106.713
O13	Si3	O10	108.943
O13	Si3	O8	111.597
O10	Si3	O8	110.187
O61	Si4	O10	110.237
O61	Si4	O11	109.215
O61	Si4	O8	108.38
O10	Si4	O11	105.639
O6	Si5	O60	111.456
O6	Si5	O7	104.884
O6	Si5	O47	109.531
O60	Si5	O7	111.971
O60	Si5	O47	112.185
O7	Si5	O47	106.446
O29	Si16 O27 110.171
O29	Si16 O21 108.84
O29	Si16 O65 109.289
O27	Si16 O21 106.55
O27	Si16 O65 109.056
O21	Si16 O65 112.897
O26	Si17 O20 111.683
O27	Si18 O22 109.537
O64	Si19 O24 110.943
O64	Si19 O25 109.4
O66	Si45 O14 109.989
O66	Si45 O31 108.861
O66	Si45 O14 109.989
O28	Si45 O14 106.45
O31	Si45 O14 107.522
O31	Si45 O14 107.522
O15	Si46 O31 109.969
O15	Si46 O31 109.969
O20	Si48 O63 111.419
O20	Si48 O21 105.689
O63	Si48 O21 111.9
O30	Si50 O30 108.945
O30	Si50 O53 108.446
O30	Si50 O57 110.893
O30	Si50 O30 104.252
O30	Si50 O53 108.446
O30	Si50 O57 110.893
O30	Si50 O30 104.252
O53	Si50 O57 109.15
O53	Si51 O54 108.683
O12	Si51 O12 106.291
O9	Si52 O9	109.438
O58	Si55 O57 111.223
O26	Si55 O26 106.465
O59	Si56 O58 112.189
O23	Si56 O23 108.951
O9	Si56 O9	106.13




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