data_global
#FINAL_F20_PLANAR_ANG_publ

_pd_block_id
  2007-03-07T18:41|FINAL_F20_PLANAR_ANG|Burley|Stoe_Stadi-P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2007-03-07T18:41
_audit_author_name                     Burley
_audit_update_record
; 2007-03-07T18:41  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            'Burley, Jonathan C.'
_publ_contact_author_address             # Address of author for correspondence
;
Leicester School of Pharmacy
Hawthorn Bulding
De Montfort University
The Gateway 
Leicester
LE1 9BH
England
;
_publ_contact_author_email           'jburley@dmu.ac.uk'
_publ_contact_author_fax             '+44 (0)116 250 6411'
_publ_contact_author_phone           '+44 (0)116 2577022'

_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_address
'Llinas, Antonio'                                  #<--'Last name, first name'
;
University Chemical Laboratory
Lensfield Road
Cambridge
CB2 1EW
UK
;
'Box, Karl J.'
;
Sirius Analytical Instruments Ltd
Riverside
Forest Row business Park
Forest Row
East Sussex
RH18 5DW
UK
;
'Glen, Robert C'
;
University Chemical Laboratory
Lensfield Road
Cambridge
CB2 1EW
UK
;
'Goodman, Jonathan M.'
;
University Chemical Laboratory
Lensfield Road
Cambridge
CB2 1EW
UK
;


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

# 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
; ?
;
data_I
#=============================================================================
# 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     mixed
_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                   'yellow'       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           150
_refine_ls_goodness_of_fit_all         1.67
_refine_ls_number_restraints           145
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
;
2-[6-fluoro-2-methyl-3- [(4-methylsulfinylphenyl)methylidene]inden-1-yl]-
acetic acid

;
_chemical_name_common             'sulindac'
_chemical_formula_moiety          'C20 H17 F1 O3 S1'
_chemical_formula_structural      'C20 H17 F1 O3 S1'
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   '-P 2ybc'

_exptl_crystal_F_000               744
_exptl_crystal_density_diffrn      1.332
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     'DASH, GSAS (see text for citations)'

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

# 8. Phase information from GSAS

_pd_phase_name                         SULINDAC_FORM_II_P21_C_RIETVELD
_cell_length_a                         12.68581(34)
_cell_length_b                         8.18939(20)
_cell_length_c                         17.7934(5)
_cell_angle_alpha                      90.0
_cell_angle_beta                       106.0111(29)
_cell_angle_gamma                      90.0
_cell_volume                           1776.83(6)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-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
S 
S1     -0.5029(4)    0.0558(8)   -0.37808(29)  1.0        Uiso   0.1966(20)    4
F 
F1      0.0418(6)   -0.3523(10)   0.0918(4)    1.0        Uiso   0.1966(20)    4
O 
O1      0.3937(8)    0.1517(9)   -0.0136(6)    1.0        Uiso   0.1966(20)    4
H 
H17     0.396(5)     0.1028(17)   0.1134(13)   1.0        Uiso   0.1966(20)    4
O 
O2      0.3906(9)    0.0020(11)   0.0898(4)    1.0        Uiso   0.1966(20)    4
O 
O3     -0.5407(11)   0.2059(8)   -0.3439(8)    1.0        Uiso   0.1966(20)    4
C 
C1      0.0519(4)   -0.0399(16)  -0.1829(5)    1.0        Uiso   0.1966(20)    4
C 
C2      0.1712(4)   -0.0334(14)  -0.1646(4)    1.0        Uiso   0.1966(20)    4
C 
C3      0.2157(4)   -0.0983(13)  -0.0930(4)    1.0        Uiso   0.1966(20)    4
C 
C4      0.1340(4)   -0.2304(16)   0.0104(4)    1.0        Uiso   0.1966(20)    4
H 
H1      0.2011(5)   -0.257(4)     0.0453(12)   1.0        Uiso   0.1966(20)    4
C 
C5      0.0332(5)   -0.2680(16)   0.0240(4)    1.0        Uiso   0.1966(20)    4
C 
C6     -0.0668(4)   -0.2488(16)  -0.0271(5)    1.0        Uiso   0.1966(20)    4
H 
H2     -0.1308(5)   -0.271(4)    -0.0133(9)    1.0        Uiso   0.1966(20)    4
C 
C7     -0.0685(4)   -0.1733(16)  -0.0992(5)    1.0        Uiso   0.1966(20)    4
H 
H3     -0.1357(5)   -0.149(4)    -0.1344(12)   1.0        Uiso   0.1966(20)    4
C 
C8      0.0268(4)   -0.1160(14)  -0.1144(4)    1.0        Uiso   0.1966(20)    4
C 
C9      0.1290(4)   -0.1587(16)  -0.0626(5)    1.0        Uiso   0.1966(20)    4
C 
C10    -0.0117(4)    0.0311(11)  -0.2464(4)    1.0        Uiso   0.1966(20)    4
H 
H4      0.0271(6)    0.0673(33)  -0.2806(8)    1.0        Uiso   0.1966(20)    4
C 
C11    -0.1301(4)    0.0322(14)  -0.28089(35)  1.0        Uiso   0.1966(20)    4
C 
C12    -0.1840(5)   -0.0189(23)  -0.3563(5)    1.0        Uiso   0.1966(20)    4
H 
H5     -0.1427(8)   -0.053(5)    -0.3893(8)    1.0        Uiso   0.1966(20)    4
C 
C13    -0.2962(5)   -0.0197(19)  -0.3837(4)    1.0        Uiso   0.1966(20)    4
H 
H6     -0.3293(8)   -0.054(5)    -0.4346(9)    1.0        Uiso   0.1966(20)    4
C 
C14    -0.3599(4)    0.0376(16)  -0.33845(34)  1.0        Uiso   0.1966(20)    4
C 
C15    -0.3099(5)    0.0768(16)  -0.25820(35)  1.0        Uiso   0.1966(20)    4
H 
H7     -0.3516(9)    0.121(4)    -0.2278(6)    1.0        Uiso   0.1966(20)    4
C 
C16    -0.1984(5)    0.0739(19)  -0.2312(4)    1.0        Uiso   0.1966(20)    4
H 
H8     -0.1652(7)    0.107(5)    -0.1802(8)    1.0        Uiso   0.1966(20)    4
C 
C17     0.2317(7)    0.0649(12)  -0.2097(5)    1.0        Uiso   0.1966(20)    4
H 
H9      0.187(5)     0.078(14)   -0.2625(23)   1.0        Uiso   0.1966(20)    4
H 
H10     0.249(9)     0.170(8)    -0.186(7)     1.0        Uiso   0.1966(20)    4
H 
H11     0.298(6)     0.010(7)    -0.210(9)     1.0        Uiso   0.1966(20)    4
C 
C18     0.3338(4)   -0.1076(10)  -0.0486(4)    1.0        Uiso   0.1966(20)    4
H 
H12     0.3480(10)  -0.2121(10)  -0.0221(7)    1.0        Uiso   0.1966(20)    4
H 
H13     0.3785(7)   -0.0986(19)  -0.0848(6)    1.0        Uiso   0.1966(20)    4
C 
C19     0.3655(8)    0.0286(8)    0.0122(4)    1.0        Uiso   0.1966(20)    4
C 
C20    -0.5445(9)   -0.1001(10)  -0.3369(7)    1.0        Uiso   0.1966(20)    4
H 
H14    -0.499(6)    -0.1933(20)  -0.339(9)     1.0        Uiso   0.1966(20)    4
H 
H15    -0.539(11)   -0.075(8)    -0.2833(26)   1.0        Uiso   0.1966(20)    4
H 
H16    -0.619(4)    -0.125(11)   -0.364(5)     1.0        Uiso   0.1966(20)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C20 H17 F O3 S"
_chemical_formula_weight               356.41
_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
  S1        O3              1.5071(17)  .      1_555  N
  F1        C5              1.3688(16)  .      1_555  N
  O1        C19             1.2020(16)  .      1_555  N
  H17       O2              0.9202(17)  .      1_555  N
  O2        H17             0.9202(17)  .      1_555  N
  O2        C19             1.3473(16)  .      1_555  N
  O3        S1              1.5071(17)  .      1_555  N
  C1        C2              1.4593(16)  .      1_555  N
  C1        C8              1.4797(16)  .      1_555  N
  C1        C10             1.3278(16)  .      1_555  N
  C2        C1              1.4593(16)  .      1_555  N
  C2        C3              1.3513(16)  .      1_555  N
  C2        C17             1.4896(17)  .      1_555  N
  C3        C2              1.3513(16)  .      1_555  N
  C3        C9              1.4418(16)  .      1_555  N
  C3        C18             1.4904(16)  .      1_555  N
  C4        H1              0.9301(17)  .      1_555  N
  C4        C5              1.4001(16)  .      1_555  N
  C4        C9              1.4099(16)  .      1_555  N
  H1        C4              0.9301(17)  .      1_555  N
  C5        F1              1.3688(16)  .      1_555  N
  C5        C4              1.4001(16)  .      1_555  N
  C5        C6              1.3500(16)  .      1_555  N
  C6        C5              1.3500(16)  .      1_555  N
  C6        H2              0.9298(17)  .      1_555  N
  C6        C7              1.4201(16)  .      1_555  N
  H2        C6              0.9298(17)  .      1_555  N
  C7        C6              1.4201(16)  .      1_555  N
  C7        H3              0.9301(17)  .      1_555  N
  C7        C8              1.3908(16)  .      1_555  N
  H3        C7              0.9301(17)  .      1_555  N
  C8        C1              1.4797(16)  .      1_555  N
  C8        C7              1.3908(16)  .      1_555  N
  C8        C9              1.4109(16)  .      1_555  N
  C9        C3              1.4418(16)  .      1_555  N
  C9        C4              1.4099(16)  .      1_555  N
  C9        C8              1.4109(16)  .      1_555  N
  C10       C1              1.3278(16)  .      1_555  N
  C10       H4              0.9297(17)  .      1_555  N
  C10       C11             1.4583(16)  .      1_555  N
  H4        C10             0.9297(17)  .      1_555  N
  C11       C10             1.4583(16)  .      1_555  N
  C11       C12             1.3918(16)  .      1_555  N
  C11       C16             1.4392(16)  .      1_555  N
  C12       C11             1.3918(16)  .      1_555  N
  C12       H5              0.9302(17)  .      1_555  N
  C12       C13             1.3715(16)  .      1_555  N
  H5        C12             0.9302(17)  .      1_555  N
  C13       C12             1.3715(16)  .      1_555  N
  C13       H6              0.9302(17)  .      1_555  N
  C13       C14             1.3708(16)  .      1_555  N
  H6        C13             0.9302(17)  .      1_555  N
  C14       C13             1.3708(16)  .      1_555  N
  C14       C15             1.4300(16)  .      1_555  N
  C15       C14             1.4300(16)  .      1_555  N
  C15       H7              0.9300(17)  .      1_555  N
  C15       C16             1.3623(16)  .      1_555  N
  H7        C15             0.9300(17)  .      1_555  N
  C16       C11             1.4392(16)  .      1_555  N
  C16       C15             1.3623(16)  .      1_555  N
  C16       H8              0.9299(17)  .      1_555  N
  H8        C16             0.9299(17)  .      1_555  N
  C17       C2              1.4896(17)  .      1_555  N
  C17       H9              0.9602(17)  .      1_555  N
  C17       H10             0.9601(17)  .      1_555  N
  C17       H11             0.9599(17)  .      1_555  N
  H9        C17             0.9602(17)  .      1_555  N
  H9        H10              1.568(17)  .      1_555  N
  H9        H11              1.567(15)  .      1_555  N
  H10       C17             0.9601(17)  .      1_555  N
  H10       H9               1.568(17)  .      1_555  N
  H10       H11              1.568(13)  .      1_555  N
  H11       C17             0.9599(17)  .      1_555  N
  H11       H9               1.567(15)  .      1_555  N
  H11       H10              1.568(13)  .      1_555  N
  C18       C3              1.4904(16)  .      1_555  N
  C18       H12             0.9702(17)  .      1_555  N
  C18       H13             0.9697(17)  .      1_555  N
  C18       C19             1.5284(16)  .      1_555  N
  H12       C18             0.9702(17)  .      1_555  N
  H12       H13               1.579(4)  .      1_555  N
  H13       C18             0.9697(17)  .      1_555  N
  H13       H12               1.579(4)  .      1_555  N
  C19       O1              1.2020(16)  .      1_555  N
  C19       O2              1.3473(16)  .      1_555  N
  C19       C18             1.5284(16)  .      1_555  N
  C20       H14             0.9600(17)  .      1_555  N
  C20       H15             0.9601(17)  .      1_555  N
  C20       H16             0.9602(17)  .      1_555  N
  H14       C20             0.9600(17)  .      1_555  N
  H14       H15              1.568(12)  .      1_555  N
  H14       H16              1.566(12)  .      1_555  N
  H15       C20             0.9601(17)  .      1_555  N
  H15       H14              1.568(12)  .      1_555  N
  H15       H16               1.569(4)  .      1_555  N
  H16       C20             0.9602(17)  .      1_555  N
  H16       H14              1.566(12)  .      1_555  N
  H16       H15               1.569(4)  .      1_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
  H17       O2        C19              106.8(14)      1_555  .      1_555  N
  C2        C1        C8              106.08(23)      1_555  .      1_555  N
  C2        C1        C10             121.52(24)      1_555  .      1_555  N
  C8        C1        C10               131.9(4)      1_555  .      1_555  N
  C1        C2        C3              109.50(27)      1_555  .      1_555  N
  C1        C2        C17               123.8(4)      1_555  .      1_555  N
  C3        C2        C17             125.22(29)      1_555  .      1_555  N
  C2        C3        C9              108.97(24)      1_555  .      1_555  N
  C2        C3        C18             128.11(28)      1_555  .      1_555  N
  C9        C3        C18             122.92(28)      1_555  .      1_555  N
  H1        C4        C5              122.90(33)      1_555  .      1_555  N
  H1        C4        C9                120.9(5)      1_555  .      1_555  N
  C5        C4        C9              116.04(25)      1_555  .      1_555  N
  F1        C5        C4                114.1(4)      1_555  .      1_555  N
  F1        C5        C6              118.92(28)      1_555  .      1_555  N
  C4        C5        C6              126.27(26)      1_555  .      1_555  N
  C5        C6        H2                121.8(4)      1_555  .      1_555  N
  C5        C6        C7              115.84(24)      1_555  .      1_555  N
  H2        C6        C7                121.9(5)      1_555  .      1_555  N
  C6        C7        H3                118.9(5)      1_555  .      1_555  N
  C6        C7        C8              121.67(24)      1_555  .      1_555  N
  H3        C7        C8              118.88(32)      1_555  .      1_555  N
  C1        C8        C7              134.22(27)      1_555  .      1_555  N
  C1        C8        C9              105.98(25)      1_555  .      1_555  N
  C7        C8        C9              118.72(29)      1_555  .      1_555  N
  C3        C9        C4              130.01(26)      1_555  .      1_555  N
  C3        C9        C8              109.17(25)      1_555  .      1_555  N
  C4        C9        C8              120.32(32)      1_555  .      1_555  N
  C1        C10       H4                113.0(5)      1_555  .      1_555  N
  C1        C10       C11             132.37(32)      1_555  .      1_555  N
  H4        C10       C11             113.08(33)      1_555  .      1_555  N
  C10       C11       C12             125.36(29)      1_555  .      1_555  N
  C10       C11       C16             117.93(28)      1_555  .      1_555  N
  C12       C11       C16             116.41(29)      1_555  .      1_555  N
  C11       C12       H5                119.0(5)      1_555  .      1_555  N
  C11       C12       C13             122.01(25)      1_555  .      1_555  N
  H5        C12       C13               119.0(4)      1_555  .      1_555  N
  C12       C13       H6                119.5(5)      1_555  .      1_555  N
  C12       C13       C14             120.73(28)      1_555  .      1_555  N
  H6        C13       C14               119.6(4)      1_555  .      1_555  N
  C13       C14       C15             119.52(23)      1_555  .      1_555  N
  C14       C15       H7              120.15(34)      1_555  .      1_555  N
  C14       C15       C16             118.66(27)      1_555  .      1_555  N
  H7        C15       C16               120.3(5)      1_555  .      1_555  N
  C11       C16       C15             121.97(25)      1_555  .      1_555  N
  C11       C16       H8                118.8(5)      1_555  .      1_555  N
  C15       C16       H8              119.07(32)      1_555  .      1_555  N
  C2        C17       H9                109.5(4)      1_555  .      1_555  N
  C2        C17       H10              109.4(31)      1_555  .      1_555  N
  C2        C17       H11              109.5(19)      1_555  .      1_555  N
  H9        C17       H10              109.4(17)      1_555  .      1_555  N
  H9        C17       H11              109.4(16)      1_555  .      1_555  N
  H10       C17       H11              109.5(13)      1_555  .      1_555  N
  H10       H9        H11                60.0(5)      1_555  .      1_555  N
  H9        H10       H11               60.0(12)      1_555  .      1_555  N
  H9        H11       H10                60.0(8)      1_555  .      1_555  N
  C3        C18       H12               109.1(4)      1_555  .      1_555  N
  C3        C18       H13               109.3(4)      1_555  .      1_555  N
  C3        C18       C19             111.59(32)      1_555  .      1_555  N
  H12       C18       H13               109.0(4)      1_555  .      1_555  N
  H12       C18       C19               108.8(4)      1_555  .      1_555  N
  H13       C18       C19               109.1(4)      1_555  .      1_555  N
  O1        C19       O2                121.0(5)      1_555  .      1_555  N
  O1        C19       C18               112.9(4)      1_555  .      1_555  N
  O2        C19       C18               123.4(4)      1_555  .      1_555  N
  H14       C20       H15              109.5(12)      1_555  .      1_555  N
  H14       C20       H16              109.3(12)      1_555  .      1_555  N
  H15       C20       H16               109.5(4)      1_555  .      1_555  N
  H15       H14       H16                60.1(5)      1_555  .      1_555  N
  H14       H15       H16              59.90(31)      1_555  .      1_555  N
  H14       H16       H15              60.04(32)      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
; 
University Chemical Laboratory
Lensfield Road
Cambridge
CB2 1EW
UK
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
;
Calibrated from a paracetamol standard (Rietveld)
;

_diffrn_ambient_temperature       293
_diffrn_source                    'Short-focus sealed ceramic tube'
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'Stoe Stadi-P'
_diffrn_detector                  'Linear PSD'
_diffrn_detector_type             '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        ?
_computing_data_reduction         ?

# 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   '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           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

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

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  S          4.0    0.000    0.000
 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 
  International_Tables_Vol_C
  F          4.0    0.000    0.000
 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 
  International_Tables_Vol_C
  O         12.0    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
  H         68.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
  C         80.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       2.0
_diffrn_radiation_wavelength           1.78892
_diffrn_radiation_type                 'Co K\a'
_pd_proc_ls_prof_R_factor              0.0381
_pd_proc_ls_prof_wR_factor             0.0505
_pd_proc_ls_prof_wR_expected           0.0310
_refine_ls_R_Fsqd_factor               0.07490

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 15 terms.
 Shifted Chebyshev function of 1st kind
      1:    725.334     2:   -363.062     3:   -69.4872     4:    119.798    
      5:   -10.2295     6:   -70.0540     7:    33.7373     8:    39.3149    
      9:   -45.5570    10:    3.81882    11:    29.1700    12:   -21.7529    
     13:   -10.9817    14:    16.8347    15:   -8.63052    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# 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)   =  763.466 #2(GV)   =    0.000 #3(GW)   =   -5.792
 #4(GP)   =    0.000 #5(LX)   =    8.510 #6(LY)   =    0.000
 #7(S/L)  =   0.0130 #8(H/L)  =   0.0350
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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                 2007-03-07T18:41:29
_pd_calc_method                        "Rietveld Refinement"

#Responses to validation form.

_vrf_RADNT01_I
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: We employed Cobalt K alpha one radiation, not currently a cif
option.
;
_vrf_PLAT731_I
;
PROBLEM: Bond    Calc   0.920(18), Rep  0.9202(17) ......       9.90 su-Ra
RESPONSE: The reported values take co-variance into account and are correct.
The checkcif values neglect the co-variance matrix. This is common in applying
checkcif to powder studies performed using GSAS.
;
_vrf_PLAT732_I
;
PROBLEM: Angle   Calc      110(5), Rep    109.5(4) ......       9.90 su-Ra
RESPONSE: See 731.
;
_vrf_CELLV02_I
;
PROBLEM:The supplied cell volume s.u. differs
RESPONSE: Again, co-variance is included in our calculation.
;
_vrf_PLAT152_I
;
PROBLEM:Supplied and Calc Volume s.u. Inconsistent
RESPONSE: Again, co-variance is included in our calculation.
;
_vrf_PLAT340_I
;
PROBLEM:Low Bond Precision on C-C bonds (x 1000) Ang 
RESPONSE: This is a powder study.
;
_vrf_PLAT764_I
;
PROBLEM:Overcomplete CIF Bond List Detected (Rep/Expd) .
RESPONSE: True. Our software is not ideally set-up for understanding "real"
bonds, or eliminating duplicate values. We have attemped to reduce this issue
as far as possible by hand.
;
_vrf_PLAT790_I
;
PROBLEM:Centre of Gravity not Within Unit Cell: Resd.  #
RESPONSE: This is a minor aesthetic issue which requires a not
insignificant amount of work to correct. The overall correctness of the 
structure is not affected.
;



# end Validation Reply Form


#---- raw/calc data loop -----
_pd_meas_2theta_range_min              2.0
_pd_meas_2theta_range_max              69.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              2.12629
_pd_proc_2theta_range_max              70.11629
_pd_proc_2theta_range_inc              0.01


_pd_meas_number_of_points              6800
_pd_proc_number_of_points              6800


_reflns_number_total                   494
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    6
_reflns_limit_l_min                    -13
_reflns_limit_l_max                    12
_reflns_d_resolution_high              1.560
_reflns_d_resolution_low               12.194
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
