# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is copyright The Royal Society of Chemistry 2013


data_publication_text
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_publ_contact_author_name        'Richard T. Oakley'
_publ_contact_author_address     
;Department of Chemistry,
University of Waterloo,
Waterloo, Ontario N2L 3G1, Canada
;
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_contact_author_phone       1-519-888-4582
_publ_contact_author_fax         1-519-746-0435
_publ_section_title              
;
Pushing TC to 27.5 K in a Heavy Atom Radical Ferromagnet
;
loop_
    _publ_author_name
    _publ_author_address
	'Kristina Lekin'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
;
	'Kazuma Ogata'
;
Graduate School of Engineering
Kyushu Institute of Technology
Kitakyushu
804?8550 Japan
; 
    'Adrian Maclean'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
; 
	'Aaron Mailman'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
; 
	'Stephen Winter'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
;
	'Abdeljalil Assoud'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
;
	'Masaki Mito'
;
Graduate School of Engineering
Kyushu Institute of Technology
Kitakyushu
804-8550 Japan
; 
	'John Tse'
;
Department of Physics
University of Saskatchewan
Saskatoon, Saskatchewan
S7N 5E2, Canada
; 
	'Serge Desgreniers'
;
Department of Physics
University of Ottawa
Ottawa, Ontario
K1N 6N5, Canada
; 
	'Naohisa Hirao'
;
Materials Science Division
Japan Synchrotron Radiation Research Institute,
SPring-8, Sayo
Hyogo 679-5198, Japan
;
	'Paul Dube'
;
Brockhouse Institute for Materials Research
McMaster University
Hamilton, Ontario
L8S 4MI Canada
; 
	'Richard Oakley'
;
Department of Chemistry
University of Waterloo
Waterloo, Ontario
N2L 3G1 Canada
;

data_1c_0_6_GPa

_pd_block_id
  2016-05-09T14:04|060GPA_8|KL|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-05-09T14:04
_audit_author_name                     KL
_audit_update_record
; 2016-05-09T14:04  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.03
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         1.94
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.422
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/0.6GPa/0.6 GPa_RT.cif"
_cell_length_a                         16.3764(7)
_cell_length_b                         16.3764
_cell_length_c                         4.1533(5)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1113.86(15)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.42249      0.92249     -0.82751      1.0        Uiso   0.1744        4
Se	Se1    -0.43509      0.60095     -1.26255      1.0        Uiso   0.1744        8
Se	Se2    -0.47296      0.72612     -1.02562      1.0        Uiso   0.1744        8
N	N1     -0.33737      0.63737     -1.40369      1.0        Uiso   0.1744        8
N	N2     -0.24429      0.74429     -1.43812      1.0        Uiso   0.1744        4
C	C1     -0.31773      0.71246     -1.32931      1.0        Uiso   0.1744        8
C	C2     -0.37028      0.76653     -1.14971      1.0        Uiso   0.1744        8
C	C3     -0.34351      0.84351     -1.06583      1.0        Uiso   0.1744        4
C	C4     -0.19304      0.69304     -1.64753      1.0        Uiso   0.1744        4
H	H4A    -0.22819      0.66154     -1.78335      1.0        Uiso   0.3487        8
C	C5     -0.13644      0.63644     -1.47091      1.0        Uiso   0.1744        4
H	H5B    -0.16884      0.60159     -1.33621      1.0        Uiso   0.3487        8
H	H5A    -0.10412      0.60412     -1.62036      1.0        Uiso   0.3487        4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3              2.07980  .      1_555  N
  Se1       Se2             2.35686  .      1_555  N
  Se1       N1              1.80564  .      1_555  N
  Se2       C2              1.87913  .      1_555  N
  N1        C1              1.30807  .      1_555  N
  N2        C1              1.38651  .      1_555  N
  N2        C4              1.47149  .      1_555  N
  C1        C2              1.44259  .      1_555  N
  C2        C3              1.37943  .      1_555  N
  C4        H4A             0.95691  .      1_555  N
  C4        C5              1.50214  .      1_555  N
  C5        H5B             0.95929  .      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
  Se2       Se1       N1             94.6733      1_555  .      1_555  N
  Se1       Se2       C2             87.4962      1_555  .      1_555  N
  Se1       N1        C1            116.8578      1_555  .      1_555  N
  C1        N2        C4            118.2273      1_555  .      1_555  N
  N1        C1        N2            119.3234      1_555  .      1_555  N
  N1        C1        C2             123.5364      1_555  .      1_555  N
  N2        C1        C2            117.0800      1_555  .      1_555  N
  Se2       C2        C1            117.3533      1_555  .      1_555  N
  Se2       C2        C3            122.4779      1_555  .      1_555  N
  C1        C2        C3             120.1295      1_555  .      1_555  N
  I1        C3        C2             119.3996      1_555  .      1_555  N
  N2        C4        H4A             108.228      1_555  .      1_555  N
  N2        C4        C5              114.536      1_555  .      1_555  N
  H4A       C4        C5            109.0517      1_555  .      1_555  N
  C4        C5        H5B           108.0956      1_555  .      1_555  N
  C4        C5        H5A             111.102      1_555  .      1_555  N
  H5B       C5        H5A             110.457      1_555  .      1_555  N


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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0238
_pd_proc_ls_prof_wR_factor             0.0333
_pd_proc_ls_prof_wR_expected           0.0172
_refine_ls_R_Fsqd_factor               0.13329

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2904.43     2:    1372.08     3:   -137.726     4:   -12.1311    
      5:    31.9414     6:   -34.9037     7:   -44.9133     8:   -4.74785    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   22.290 #2(GV)   =   -6.828 #3(GW)   =    1.732
 #4(LX)   =    1.036 #5(LY)   =   19.399 #6(trns) =   -0.619
 #7(asym) =  -0.0042 #8(shft) =  -0.0237 #9(GP)   =    0.053
 #10(stec)=   127.90 #11(ptec)=     1.53 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.004 #18(L23) =   -0.002
 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                 2016-05-09T14:04:47
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.5
_pd_meas_2theta_range_max              27.91
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              0.50004
_pd_proc_2theta_range_max              27.91004
_pd_proc_2theta_range_inc              0.01

_reflns_number_total                   93
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    7
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.715
_reflns_d_resolution_low               8.188
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_1_6_GPa

_pd_block_id
  2016-05-10T15:18|IBPSSET_162GPA_6|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-05-10T15:18
_audit_author_name                     Oakley
_audit_update_record
; 2016-05-10T15:18  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         2.16
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.626
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)
_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/1.62GPa/1.62 GPa_RT.cif"
_cell_length_a                         16.2024(8)
_cell_length_b                         16.2024
_cell_length_c                         4.0040(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1051.11(25)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.42562     -0.07439      0.17909      1.0        Uiso   0.0974        4
Se	Se1    -0.43688     -0.39725     -0.27447      1.0        Uiso   0.0974        8
Se	Se2    -0.47498     -0.27092     -0.02752      1.0        Uiso   0.0974        8
N 	N1     -0.33822     -0.36033     -0.42113      1.0        Uiso   0.0974        8
N 	N2     -0.24597     -0.25404     -0.45654      1.0        Uiso   0.0974        4
C 	C1     -0.31831     -0.28448     -0.34355      1.0        Uiso   0.0974        8
C 	C2     -0.37129     -0.22997     -0.15657      1.0        Uiso   0.0974        8
C 	C3     -0.34596     -0.15404     -0.06924      1.0        Uiso   0.0974        4
C 	C4     -0.19433     -0.30568     -0.67429      1.0        Uiso   0.0974        4
H 	H4A    -0.22815     -0.3356      -0.81464      1.0        Uiso   0.1948        8
C 	C5     -0.13697     -0.36303     -0.49313      1.0        Uiso   0.0974        4
H 	H5B    -0.16781     -0.39655     -0.35391      1.0        Uiso   0.1948        8
H 	H5A    -0.10442     -0.39558     -0.64842      1.0        Uiso   0.1948        4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3             2.07845  .      1_555  N
  Se1       Se2            2.35550  .      1_555  N
  Se1       N1              1.80498  .      1_555  N
  Se2       C2              1.87875  .      1_555  N
  N1        C1              1.30801  .      1_555  N
  N2        C1              1.34970  .      1_555  N
  N2        C4             1.46978  .      1_555  N
  C1        C2             1.44131  .      1_555  N
  C2        C3              1.34321  .      1_555  N
  C4        H4A             0.92253  .      1_555  N
  C4        C5             1.50110  .      1_555  N
  C5        H5B             0.92487  .      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
  Se2       Se1       N1             94.6275      1_555  .      1_555  N
  Se1       Se2       C2             87.5399      1_555  .      1_555  N
  Se1       N1        C1            116.9068      1_555  .      1_555  N
  C1        N2        C4            119.0232      1_555  .      1_555  N
  C1        N2        C4            119.0185      8_445  .      1_555  N
  N1        C1        N2              118.548      1_555  .      1_555  N
  N1        C1        C2            123.5185      1_555  .      1_555  N
  N2        C1        C2            117.8648      1_555  .      1_555  N
  Se2       C2        C1            117.3246      1_555  .      1_555  N
  Se2       C2        C3            121.6738      1_555  .      1_555  N
  C1        C2        C3            120.9630      1_555  .      1_555  N
  I1        C3        C2            120.2310      1_555  .      1_555  N
  N2        C4        H4A             108.805      1_555  .      1_555  N
  N2        C4        C5             114.720      1_555  .      1_555  N
  H4A       C4        C5              109.683      1_555  .      1_555  N
  H4A       C4        C5              109.671      8_445  .      1_555  N
  C4        C5        H5B             108.678      1_555  .      1_555  N
  C4        C5        H5A            111.288      1_555  .      1_555  N
  H5B       C5        H5A             111.127      1_555  .      1_555  N
  H5B       C5        H5A             111.127      8_445  .      1_555  N


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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0288
_pd_proc_ls_prof_wR_factor             0.0386
_pd_proc_ls_prof_wR_expected           0.0179
_refine_ls_R_Fsqd_factor               0.13139

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2632.31     2:    1281.71     3:   -112.206     4:   -35.3352    
      5:    48.4118     6:   -5.70699     7:   -35.2270     8:   -44.1711    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   53.589 #2(GV)   =   16.039 #3(GW)   =    0.863
 #4(LX)   =    1.693 #5(LY)   =   23.633 #6(trns) =   -1.771
 #7(asym) =  -0.0189 #8(shft) =  -0.0695 #9(GP)   =    0.013
 #10(stec)=   206.58 #11(ptec)=     1.82 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.010
 #16(L12) =    0.000 #17(L13) =    0.004 #18(L23) =    0.003
 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                 2016-05-10T15:18:51
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   84
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.752
_reflns_d_resolution_low               8.101
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_3_0_GPa

_pd_block_id
  2016-08-29T11:51|IBPSSET_303GPA_3_DON|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T11:51
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T11:51  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.01
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.815
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/3.03GPa_new/3.03 GPa_RT.cif"
_cell_length_a                         16.0383(14)
_cell_length_b                         16.0383
_cell_length_c                         3.8839(17)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           999.0(4)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1      0.92704     -0.42704     -0.19698      1.0        Uiso   0.0839        4
N	N2      0.74737     -0.24737      0.47101      1.0        Uiso   0.0839        4
C	C3      0.84728     -0.34728      0.06494      1.0        Uiso   0.0839        4
C	C4      0.69583     -0.19583      0.69887      1.0        Uiso   0.0839        4
C	C5      0.63732     -0.13732      0.51924      1.0        Uiso   0.0839        4
H	H5A     0.60488     -0.10488      0.6813       1.0        Uiso   0.1679        4
Se	Se1     0.94153     -0.10126      0.28589      1.0        Uiso   0.0839        8
Se	Se2     0.9791      -0.22815      0.02426      1.0        Uiso   0.0839        8
N	N1      0.84204     -0.13886      0.43759      1.0        Uiso   0.0839        8
C	C1      0.82152     -0.21519      0.35447      1.0        Uiso   0.0839        8
C	C2      0.87448     -0.26974      0.15785      1.0        Uiso   0.0839        8
H	H4A     0.73164     -0.16499      0.84294      1.0        Uiso   0.1679        8
H	H5B     0.66972     -0.10154      0.37767      1.0        Uiso   0.1679        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3             2.07548(26)  .      1_555  N
  N2        C4             1.46621(25)  .      1_555  N
  N2        C1             1.37315(12)  .      1_555  N
  C4        C5             1.49931(18)  .      1_555  N
  C4        H4A            0.94213(16)  .      1_555  N
  Se1       Se2            2.35314(26)  .      1_555  N
  Se1       N1             1.80469(16)  .      1_555  N
  Se2       C2             1.87872(16)  .      1_555  N
  N1        C1             1.30813(11)  .      1_555  N
  C1        C2             1.43877(20)  .      1_555  N
  C2        C3             1.36641(12)  .      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
  I1        I1        C3             150.650      3_745  .      1_555  N
  C4        N2        C1              118.381      1_555  .      1_555  N
  I1        C3        C2            119.5787      1_555  .      1_555  N
  N2        C4        C5             115.142      1_555  .      1_555  N
  N2        C4        H4A            108.107      1_555  .      1_555  N
  C5        C4        H4A            109.228      1_555  .      1_555  N
  C4        C5        H5A            111.724      1_555  .      1_555  N
  C4        C5        H5B            107.769      1_555  .      1_555  N
  H5A       C5        H5B            110.227      1_555  .      1_555  N
  Se2       Se1       N1               94.496      1_555  .      1_555  N
  Se1       Se2       C2               87.656      1_555  .      1_555  N
  Se1       N1        C1              117.038      1_555  .      1_555  N
  N2        C1        N1              119.228      1_555  .      1_555  N
  N2        C1        C2              117.238      1_555  .      1_555  N
  N1        C1        C2            123.4720      1_555  .      1_555  N
  C3        C2        Se2             122.367      1_555  .      1_555  N
  C3        C2        C1            120.3395      1_555  .      1_555  N
  Se2       C2        C1              117.255      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector
_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0435
_pd_proc_ls_prof_wR_factor             0.0560
_pd_proc_ls_prof_wR_expected           0.0186
_refine_ls_R_Fsqd_factor               0.11970

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2317.09     2:    1044.57     3:   -117.755     4:   -72.4232    
      5:    13.1254     6:    22.0417     7:   -6.53591     8:    14.4199    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  580.622 #2(GV)   =   26.331 #3(GW)   =    0.344
 #4(LX)   =    1.927 #5(LY)   =   24.539 #6(trns) =   -5.372
 #7(asym) =   0.0305 #8(shft) =  -0.1127 #9(GP)   =    0.166
 #10(stec)=   236.97 #11(ptec)=     4.97 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.025
 #16(L12) =    0.000 #17(L13) =    0.009 #18(L23) =   -0.006
 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                 2016-08-29T11:51:33
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.5
_pd_meas_2theta_range_max              22.59
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              0.50006
_pd_proc_2theta_range_max              22.59006
_pd_proc_2theta_range_inc              0.01

_reflns_number_total                   49
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    7
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              2.036
_reflns_d_resolution_low               8.019
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_3_6_GPa

_pd_block_id
  2016-08-29T12:19|IBPSSET_355_DONE|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T12:19
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T12:19  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           16
_refine_ls_goodness_of_fit_all         3.18
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.848
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/3.55GPa/3.55 GPa_RT.cif"
_cell_length_a                         15.9987(15)
_cell_length_b                         15.9987
_cell_length_c                         3.8700(21)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           990.6(5)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.42782      0.92782      0.17895      1.0        Uiso   0.098         4
N	N2     -0.24988      0.74988     -0.51637      1.0        Uiso   0.098         4
C	C3     -0.34872      0.84872     -0.09465      1.0        Uiso   0.098         4
C	C4     -0.19895      0.69895     -0.75255      1.0        Uiso   0.098         4
C	C5     -0.13979      0.63979     -0.57653      1.0        Uiso   0.098         4
H	H5A    -0.1078       0.6078      -0.74408      1.0        Uiso   0.196         4
Se	Se1    -0.1011       0.94377     -0.31932      1.0        Uiso   0.098         8
Se	Se2    -0.22753      0.98097     -0.04759      1.0        Uiso   0.098         8
N	N1     -0.13959      0.84497     -0.47903      1.0        Uiso   0.098         8
C	C1     -0.21602      0.82448     -0.39392      1.0        Uiso   0.098         8
C	C2     -0.27002      0.87697     -0.18919      1.0        Uiso   0.098         8
H	H4A    -0.16712      0.73626     -0.89689      1.0        Uiso   0.196         8
H	H5B    -0.10306      0.6719      -0.43183      1.0        Uiso   0.196         8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3             2.07945(33)  .      1_555  N
  N2        C4             1.47081(32)  .      1_555  N
  N2        C1             1.39373(15)  .      1_555  N
  C4        C5             1.50190(20)  .      1_555  N
  C4        H4A            0.96315(19)  .      1_555  N
  C5        H5B            0.96063(19)  .      1_555  N
  Se1       Se2            2.35616(31)  .      1_555  N
  Se1       N1             1.80548(19)  .      1_555  N
  Se2       C2             1.87906(18)  .      1_555  N
  N1        C1             1.30811(12)  .      1_555  N
  C1        C2             1.44200(26)  .      1_555  N
  C2        C3             1.38689(13)  .      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
  I1        I1        C3             149.390      3_475  .      1_555  N
  C4        N2        C1              118.059      1_555  .      1_555  N
  I1        C3        C2              119.242      1_555  .      1_555  N
  N2        C4        C5             114.606      1_555  .      1_555  N
  N2        C4        H4A            108.059      1_555  .      1_555  N
  C5        C4        H4A            108.688      1_555  .      1_555  N
  C4        C5        H5A            111.172      1_555  .      1_555  N
  C4        C5        H5B            108.233      1_555  .      1_555  N
  H5A       C5        H5B            110.393      1_555  .      1_555  N
  Se2       Se1       N1               94.654      1_555  .      1_555  N
  Se1       Se2       C2               87.521      1_555  .      1_555  N
  Se1       N1        C1              116.873      1_555  .      1_555  N
  N2        C1        N1              119.493      1_555  .      1_555  N
  N2        C1        C2              116.914      1_555  .      1_555  N
  N1        C1        C2            123.5353      1_555  .      1_555  N
  C3        C2        Se2             122.688      1_555  .      1_555  N
  C3        C2        C1              119.939      1_555  .      1_555  N
  Se2       C2        C1              117.334      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0437
_pd_proc_ls_prof_wR_factor             0.0578
_pd_proc_ls_prof_wR_expected           0.0183
_refine_ls_R_Fsqd_factor               0.07813

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2416.25     2:    1035.59     3:   -109.756     4:   -73.6589    
      5:    12.7069     6:    12.4710     7:   -5.18120     8:    8.26725    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  409.111 #2(GV)   =   -6.199 #3(GW)   =    1.344
 #4(LX)   =    1.201 #5(LY)   =   51.150 #6(trns) =   -0.911
 #7(asym) =   0.0059 #8(shft) =  -0.1006 #9(GP)   =    0.429
 #10(stec)=   256.15 #11(ptec)=     1.95 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.001 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.032 #18(L23) =   -0.013
 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                 2016-08-29T12:19:01
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   49
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    7
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              2.030
_reflns_d_resolution_low               7.999
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_4_0_GPa

_pd_block_id
  2016-08-29T12:37|IBPSSET_402_DONE2|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T12:37
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T12:37  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         2.82
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.883
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/4.02GPa_new/4.02 GPa_RT.cif"
_cell_length_a                         15.9908(13)
_cell_length_b                         15.9908
_cell_length_c                         3.8382(22)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           981.5(6)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.42866     -0.07135      0.21289      1.0        Uiso   0.0791        4
N	N2     -0.25421     -0.2458      -0.51871      1.0        Uiso   0.0791        4
C	C3     -0.35093     -0.14907     -0.07654      1.0        Uiso   0.0791        4
C	C4     -0.20446     -0.29555     -0.76558      1.0        Uiso   0.0791        4
C	C5     -0.14442     -0.35559     -0.59825      1.0        Uiso   0.0791        4
H	H5A    -0.11326     -0.38674     -0.77267      1.0        Uiso   0.1583        4
Se	Se1    -0.10295     -0.05141     -0.31616      1.0        Uiso   0.0791        8
Se	Se2    -0.22804     -0.01558     -0.02815      1.0        Uiso   0.0791        8
N	N1     -0.14226     -0.14943     -0.48236      1.0        Uiso   0.0791        8
C	C1     -0.21829     -0.17037     -0.39175      1.0        Uiso   0.0791        8
C	C2     -0.27125     -0.1189      -0.17619      1.0        Uiso   0.0791        8
H	H4A    -0.17191     -0.25608     -0.91065      1.0        Uiso   0.1583        8
H	H5B    -0.10553     -0.32276     -0.45274      1.0        Uiso   0.1583        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0793  .      1_555  N
  N2        C1             1.42207  .      1_555  N
  C4        N2             1.47092  .      1_555  N
  C4        C5             1.50201  .      1_555  N
  C4        H4A            0.98961  .      1_555  N
  C5        H5A            0.97189  .      1_555  N
  C5        H5B            0.98705  .      1_555  N
  Se1       Se2            2.35615  .      1_555  N
  Se1       N1             1.80524  .      1_555  N
  Se2       C2             1.87882  .      1_555  N
  N1        C1             1.30813  .      1_555  N
  C1        C2             1.44192  .      1_555  N
  C2        C3             1.41510  .      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
  C4        N2        C1              117.453      1_555  .      1_555  N
  I1        C3        C2              118.611      1_555  .      1_555  N
  N2        C4        C5             114.581      1_555  .      1_555  N
  N2        C4        H4A            107.576      1_555  .      1_555  N
  C5        C4        H4A            108.184      1_555  .      1_555  N
  C4        C5        H5A            111.148      1_555  .      1_555  N
  C4        C5        H5B            107.740      1_555  .      1_555  N
  H5A       C5        H5B            109.836      1_555  .      1_555  N
  Se2       Se1       N1              94.664      1_555  .      1_555  N
  Se1       Se2       C2               87.506      1_555  .      1_555  N
  Se1       N1        C1             116.868      1_555  .      1_555  N
  N2        C1        N1             120.093      1_555  .      1_555  N
  N2        C1        C2              116.330      1_555  .      1_555  N
  N1        C1        C2            123.5250      1_555  .      1_555  N
  C3        C2        Se2            123.312      1_555  .      1_555  N
  C3        C2        C1              119.295      1_555  .      1_555  N
  Se2       C2        C1              117.353      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0406
_pd_proc_ls_prof_wR_factor             0.0534
_pd_proc_ls_prof_wR_expected           0.0190
_refine_ls_R_Fsqd_factor               0.15558

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2299.77     2:    1079.64     3:   -121.811     4:   -5.43094    
      5:    62.4536     6:    10.7622     7:   -12.9179     8:    8.18039    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  668.096 #2(GV)   =   -1.119 #3(GW)   =    1.077
 #4(LX)   =    1.764 #5(LY)   =   41.953 #6(trns) =   -9.076
 #7(asym) =  -0.0081 #8(shft) =  -0.0921 #9(GP)   =    0.066
 #10(stec)=   223.04 #11(ptec)=    10.43 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.018 #18(L23) =   -0.013
 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                 2016-08-29T12:37:38
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   89
_reflns_limit_h_min                    0
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.673
_reflns_d_resolution_low               7.995
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_5_0_GPa

_pd_block_id
  2016-08-29T13:34|IBPSSET_496GPA_DONE2|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T13:34
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T13:34  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         2.91
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      3.986
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/4.96GPa/4.96 GPa_RT.cif"
_cell_length_a                         15.9014(14)
_cell_length_b                         15.9014
_cell_length_c                         3.7840(24)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           956.8(5)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.93068     -0.56933     -0.79162      1.0        Uiso   0.0777        4
N	N2     -0.7529      -0.74711     -1.51451      1.0        Uiso   0.0777        4
C	C3     -0.85159     -0.64842     -1.07661      1.0        Uiso   0.0777        4
C	C4     -0.70207     -0.79794     -1.75947      1.0        Uiso   0.0777        4
C	C5     -0.64225     -0.85776     -1.58279      1.0        Uiso   0.0777        4
H	H5A    -0.61035     -0.88966     -1.75632      1.0        Uiso   0.1554        4
Se	Se1    -0.60248     -0.55201     -1.31133      1.0        Uiso   0.0777        8
Se	Se2    -0.7292      -0.51506     -1.02808      1.0        Uiso   0.0777        8
N	N1     -0.64148     -0.65113     -1.47672      1.0        Uiso   0.0777        8
C	C1     -0.71823     -0.6719      -1.38786      1.0        Uiso   0.0777        8
C	C2     -0.77219     -0.61944     -1.17496      1.0        Uiso   0.0777        8
H	H4A    -0.66991     -0.75977     -1.90712      1.0        Uiso   0.1554        8
H	H5B    -0.60466     -0.82532     -1.43474      1.0        Uiso   0.1554        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0800  .      1_555  N
  N2        C4               1.4717  .      1_555  N
  N2        C1             1.40139  .      1_555  N
  C4        C5             1.50220  .      1_555  N
  C4        H4A            0.97060  .      1_555  N
  C5        H5A            0.97252  .      1_555  N
  C5        H4A              2.0316  .      1_555  N
  Se1       Se2            2.35677  .      1_555  N
  Se1       N1             1.80569  .      1_555  N
  Se2       C2             1.87913  .      1_555  N
  N1        C1             1.30828  .      1_555  N
  C1        C2             1.44261  .      1_555  N
  C2        C3             1.39461  .      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
  I1        I1        C3             148.770      3_345  .      1_555  N
  C4        N2        C1              117.907      1_555  .      1_555  N
  I1        C3        C2              119.075      1_555  .      1_555  N
  N2        C4        C5             114.534      1_555  .      1_555  N
  N2        C4        H4A            107.968      1_555  .      1_555  N
  C5        C4        H4A            108.574      1_555  .      1_555  N
  C4        C5        H5A            111.104      1_555  .      1_555  N
  C4        C5        H5B            108.126      1_555  .      1_555  N
  H5A       C5        H5B            110.279      1_555  .      1_555  N
  Se2       Se1       N1              94.680      1_555  .      1_555  N
  Se1       Se2       C2               87.496      1_555  .      1_555  N
  Se1       N1        C1             116.850      1_555  .      1_555  N
  N2        C1        N1             119.638      1_555  .      1_555  N
  N2        C1        C2              116.774      1_555  .      1_555  N
  N1        C1        C2            123.5316      1_555  .      1_555  N
  C3        C2        Se2            122.839      1_555  .      1_555  N
  C3        C2        C1              119.763      1_555  .      1_555  N
  Se2       C2        C1              117.358      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0409
_pd_proc_ls_prof_wR_factor             0.0534
_pd_proc_ls_prof_wR_expected           0.0183
_refine_ls_R_Fsqd_factor               0.26072

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2471.27     2:    1134.56     3:   -121.553     4:   -2.76500    
      5:    59.7430     6:   -6.04778     7:   -22.1398     8:   0.735835    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  679.367 #2(GV)   =  -27.662 #3(GW)   =    0.881
 #4(LX)   =    1.721 #5(LY)   =   64.195 #6(trns) =   -6.074
 #7(asym) =  -0.0415 #8(shft) =  -0.1415 #9(GP)   =    0.345
 #10(stec)=   331.89 #11(ptec)=     5.12 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.012 #18(L23) =   -0.023
 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                 2016-08-29T13:34:38
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   89
_reflns_limit_h_min                    0
_reflns_limit_h_max                    13
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    3
_reflns_d_resolution_high              1.661
_reflns_d_resolution_low               7.951
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_5_5_GPa

_pd_block_id
  2016-08-29T13:47|IBPSSET_552_DONE|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T13:47
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T13:47  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.20
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      4.022
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/5.52GPa/5.52 GPa_RT.cif"
_cell_length_a                         15.8651(16)
_cell_length_b                         15.8651
_cell_length_c                         3.7650(26)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           947.7(7)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.93008      0.43008      0.24559      1.0        Uiso   0.1214        4
N	N2     -0.75296      0.25296     -0.48998      1.0        Uiso   0.1214        4
C	C3     -0.85123      0.35123     -0.04487      1.0        Uiso   0.1214        4
C	C4     -0.70239      0.20239     -0.73875      1.0        Uiso   0.1214        4
C	C5     -0.64217      0.14217     -0.56437      1.0        Uiso   0.1214        4
H	H5A    -0.61046      0.11046     -0.74038      1.0        Uiso   0.2428        4
Se	Se1    -0.60246      0.44961     -0.29178      1.0        Uiso   0.1214        8
Se	Se2    -0.72891      0.48584     -0.00108      1.0        Uiso   0.1214        8
N	N1     -0.64142      0.3501      -0.45667      1.0        Uiso   0.1214        8
C	C1     -0.71798      0.32882     -0.36392      1.0        Uiso   0.1214        8
C	C2     -0.77179      0.38103     -0.14721      1.0        Uiso   0.1214        8
H	H4A    -0.67044      0.24119     -0.88836      1.0        Uiso   0.2428        8
H	H5B    -0.60342      0.17571     -0.41719      1.0        Uiso   0.2428        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0798  .      1_555  N
  N2        C4               1.4713  .      1_555  N
  N2        C1             1.40774  .      1_555  N
  C4        C5             1.50221  .      1_555  N
  C4        H4A            0.97630  .      1_555  N
  C5        H5B            0.98395  .      1_555  N
  Se1       Se2              2.3565  .      1_555  N
  Se1       N1             1.80552  .      1_555  N
  Se2       C2             1.87896  .      1_555  N
  N1        C1             1.30815  .      1_555  N
  C1        C2             1.44245  .      1_555  N
  C2        C3             1.40015  .      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
  C4        N2        C1              117.766      1_555  .      1_555  N
  I1        C3        C2              118.882      1_555  .      1_555  N
  N2        C4        C5               114.54      1_555  .      1_555  N
  N2        C4        H4A            107.854      1_555  .      1_555  N
  C5        C4        H4A            108.842      1_555  .      1_555  N
  C4        C5        H5A              111.12      1_555  .      1_555  N
  C4        C5        H5B            107.432      1_555  .      1_555  N
  H5A       C5        H5B            109.900      1_555  .      1_555  N
  Se2       Se1       N1              94.677      1_555  .      1_555  N
  Se1       Se2       C2              87.499      1_555  .      1_555  N
  Se1       N1        C1             116.856      1_555  .      1_555  N
  N2        C1        N1             119.781      1_555  .      1_555  N
  N2        C1        C2              116.637      1_555  .      1_555  N
  N1        C1        C2              123.527      1_555  .      1_555  N
  C3        C2        Se2            122.966      1_555  .      1_555  N
  C3        C2        C1              119.637      1_555  .      1_555  N
  Se2       C2        C1              117.357      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0456
_pd_proc_ls_prof_wR_factor             0.0593
_pd_proc_ls_prof_wR_expected           0.0186
_refine_ls_R_Fsqd_factor               0.21246

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2330.43     2:    1030.80     3:   -100.708     4:   -46.4414    
      5:    19.1876     6:    14.9250     7:   -4.09177     8:    2.63987    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  542.334 #2(GV)   =    7.285 #3(GW)   =    0.843
 #4(LX)   =    1.246 #5(LY)   =   64.182 #6(trns) =   -8.594
 #7(asym) =  -0.0059 #8(shft) =   0.0139 #9(GP)   =    0.308
 #10(stec)=   464.02 #11(ptec)=     1.27 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.011 #18(L23) =   -0.030
 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                 2016-08-29T13:47:53
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   57
_reflns_limit_h_min                    0
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.900
_reflns_d_resolution_low               7.933
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_7_1_GPa

_pd_block_id
  2016-08-29T14:00|IBPSSET_707GPA_DONE|Oakley|Spring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-29T14:00
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-29T14:00  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.01
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.50
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      4.142
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/7.07GPa/7.07 GPa_RT.cif"
_cell_length_a                         15.7336(18)
_cell_length_b                         15.7336
_cell_length_c                         3.7167(27)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           920.1(7)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.93151     -0.56849      0.21635      1.0        Uiso   0.123         4
N	N2     -0.74567     -0.75433     -0.4627       1.0        Uiso   0.123         4
C	C3     -0.84916     -0.65084     -0.04848      1.0        Uiso   0.123         4
C	C4     -0.6922      -0.8078      -0.69581      1.0        Uiso   0.123         4
C	C5     -0.63344     -0.86657     -0.49687      1.0        Uiso   0.123         4
H	H5A    -0.5997      -0.90031     -0.66331      1.0        Uiso   0.2461        4
Se	Se1    -0.59906     -0.55717     -0.27057      1.0        Uiso   0.123         8
Se	Se2    -0.7294      -0.51779     -0.00642      1.0        Uiso   0.123         8
N 	N1     -0.63668     -0.65913     -0.42629      1.0        Uiso   0.123         8
C 	C1     -0.71476     -0.67967     -0.34264      1.0        Uiso   0.123         8
C 	C2     -0.77116     -0.6249      -0.14289      1.0        Uiso   0.123         8
H 	H4A    -0.66152     -0.77333     -0.84858      1.0        Uiso   0.2461        8
H 	H5B    -0.59899     -0.8343      -0.34687      1.0        Uiso   0.2461        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0800  .      1_555  N
  I1        C2               2.9892  .      1_555  N
  N2        C1             1.34740  .      1_555  N
  C4        N2               1.4718  .      1_555  N
  C4        C5             1.50214  .      1_555  N
  C4        H4A            0.92170  .      1_555  N
  C5        H5B            0.92864  .      1_555  N
  Se1       Se2              2.3565  .      1_555  N
  Se1       N1             1.80520  .      1_555  N 
  Se2       C2             1.87855  .      1_555  N
  N1        C1             1.30777  .      1_555  N
  C1        C2             1.44263  .      1_555  N
  C2        C3             1.34006  .      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

  C4        N2        C1              119.142      1_555  .      1_555  N
  I1        C3        C2              120.309      1_555  .      1_555  N
  N2        C4        C5               114.45      1_555  .      1_555  N
  N2        C4        H4A            109.006      1_555  .      1_555  N
  C5        C4        H4A            110.067      1_555  .      1_555  N
  C4        C5        H5A              111.02      1_555  .      1_555  N
  C4        C5        H5B            108.553      1_555  .      1_555  N
  H5A       C5        H5B            111.199      1_555  .      1_555  N
  Se2       Se1       N1              94.697      1_555  .      1_555  N
  Se1       Se2       C2               87.479      1_555  .      1_555  N
  Se1       N1        C1             116.832      1_555  .      1_555  N
  N2        C1        N1             118.409      1_555  .      1_555  N
  N2        C1        C2              117.981      1_555  .      1_555  N
  N1        C1        C2            123.5421      1_555  .      1_555  N
  C3        C2        Se2            121.522      1_555  .      1_555  N
  C3        C2        C1              121.074      1_555  .      1_555  N
  Se2       C2        C1              117.366      1_555  .      1_555  N
 

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0500
_pd_proc_ls_prof_wR_factor             0.0658
_pd_proc_ls_prof_wR_expected           0.0188
_refine_ls_R_Fsqd_factor               0.16206

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2291.25     2:    1012.71     3:   -151.515     4:   -61.1978    
      5:    59.3960     6:    28.1783     7:   -21.9802     8:   -5.81206    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   92.245 #2(GV)   =  -30.164 #3(GW)   =    1.868
 #4(LX)   =    0.215 #5(LY)   =  101.142 #6(trns) =   -0.512
 #7(asym) =  -0.0363 #8(shft) =  -0.0142 #9(GP)   =    0.105
 #10(stec)=   272.60 #11(ptec)=     7.73 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.002 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.031 #18(L23) =   -0.015
 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                 2016-08-29T14:00:05
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   57
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.882
_reflns_d_resolution_low               7.867
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_7_5_GPa


_pd_block_id
  2016-08-30T17:59|IBPSSET_749GPA_DONE2|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-30T17:59
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-30T17:59  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.18
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      4.182
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/7.49GPa/7.49 GPa_RT-DASH4.cif"
_cell_length_a                         15.7128(16)
_cell_length_b                         15.7128
_cell_length_c                         3.6914(26)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           911.4(7)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I	I1     -0.93084     -0.56917      0.69578      1.0        Uiso   0.1469        4
N 	N2     -0.74424     -0.75577      0.01591      1.0        Uiso   0.1469        4
C 	C3     -0.84819     -0.65181      0.43087      1.0        Uiso   0.1469        4
C 	C4     -0.69051     -0.80949     -0.21775      1.0        Uiso   0.1469        4
C 	C5     -0.63178     -0.86823     -0.01575      1.0        Uiso   0.1469        4
H 	H5A    -0.59787     -0.90213     -0.18269      1.0        Uiso   0.2939        4
Se	Se1    -0.59735     -0.55797      0.20895      1.0        Uiso   0.1469        8
Se	Se2    -0.72809     -0.51834      0.4731       1.0        Uiso   0.1469        8
N 	N1     -0.63492     -0.66022      0.05277      1.0        Uiso   0.1469        8
C 	C1     -0.7132      -0.68073      0.13638      1.0        Uiso   0.1469        8
C 	C2     -0.76983     -0.62573      0.33635      1.0        Uiso   0.1469        8
H 	H4A    -0.65951     -0.77491     -0.37179      1.0        Uiso   0.2939        8
H 	H5B    -0.59722     -0.83564      0.13548      1.0        Uiso   0.2939        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0806  .      1_555  N
  N2        C4               1.4728  .      1_555  N
  N2        C1             1.35125  .      1_555  N
  C4        C5             1.50315  .      1_555  N
  C4        H4A            0.92510  .      1_555  N
  C5        H5A            0.97333  .      1_555  N
  C5        H5B            0.93207  .      1_555  N
  Se1       Se2            2.35767  .      1_555  N
  Se1       N1             1.80613  .      1_555  N
  N1        C1             1.30843  .      1_555  N
  C1        C2             1.44343  .      1_555  N
  C2        C3             1.34374  .      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
  C4        N2        C1              119.073      1_555  .      1_555  N
  I1        C3        C2              120.241      1_555  .      1_555  N
  N2        C4        C5               114.41      1_555  .      1_555  N
  N2        C4        H4A            108.976      1_555  .      1_555  N
  C5        C4        H4A            110.017      1_555  .      1_555  N
  C4        C5        H5A              110.98      1_555  .      1_555  N
  C4        C5        H5B            108.508      1_555  .      1_555  N
  H5A       C5        H5B            111.157      1_555  .      1_555  N
  Se2       Se1       N1              94.713      1_555  .      1_555  N
  Se1       Se2       C2               87.469      1_555  .      1_555  N
  Se1       N1        C1             116.811      1_555  .      1_555  N
  N2        C1        N1             118.463      1_555  .      1_555  N
  N2        C1        C2              117.919      1_555  .      1_555  N
  N1        C1        C2            123.5501      1_555  .      1_555  N
  C3        C2        Se2            121.588      1_555  .      1_555  N
  C3        C2        C1              121.001      1_555  .      1_555  N
  Se2       C2        C1              117.372      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0437
_pd_proc_ls_prof_wR_factor             0.0580
_pd_proc_ls_prof_wR_expected           0.0183
_refine_ls_R_Fsqd_factor               0.10699

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2455.40     2:    1165.27     3:   -95.4582     4:    7.95640    
      5:    54.5756     6:    14.1275     7:   -2.31744     8:   -1.82461    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  111.106 #2(GV)   =   58.024 #3(GW)   =   -0.231
 #4(LX)   =    1.767 #5(LY)   =   43.310 #6(trns) =    9.465
 #7(asym) =  -0.0102 #8(shft) =   0.0602 #9(GP)   =    0.160
 #10(stec)=   397.75 #11(ptec)=     6.56 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.025 #18(L23) =   -0.011
 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                 2016-08-30T17:59:13
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.5
_pd_meas_2theta_range_max              24.61
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              0.50032
_pd_proc_2theta_range_max              24.61032
_pd_proc_2theta_range_inc              0.01

_reflns_number_total                   89
_reflns_limit_h_min                    0
_reflns_limit_h_max                    13
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    3
_reflns_d_resolution_high              1.634
_reflns_d_resolution_low               7.856
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_8_0_GPa

_pd_block_id
  2016-08-30T18:02|IBPSSET_802GPA_DONE3|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-30T18:02
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-30T18:02  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.07
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      4.223
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/8.02GPa/8.02 GPa_RT.cif"
_cell_length_a                         15.6976(15)
_cell_length_b                         15.6976
_cell_length_c                         3.6631(23)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           902.6(6)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I 	I1      0.93144     -0.43144      0.78833      1.0        Uiso   0.1143        4
N 	N2      0.74412     -0.24412      1.4671       1.0        Uiso   0.1143        4
C 	C3      0.84849     -0.34849      1.05254      1.0        Uiso   0.1143        4
C 	C4      0.69017     -0.19017      1.70066      1.0        Uiso   0.1143        4
C 	C5      0.63152     -0.13152      1.49591      1.0        Uiso   0.1143        4
H 	H5A     0.59745     -0.09745      1.6629       1.0        Uiso   0.2285        4
Se	Se1     0.9424      -0.09707      1.27363      1.0        Uiso   0.1143        8
Se	Se2     0.98227     -0.22814      1.01025      1.0        Uiso   0.1143        8
N 	N1      0.83993     -0.13457      1.42983      1.0        Uiso   0.1143        8
C 	C1      0.81946     -0.21299      1.34652      1.0        Uiso   0.1143        8
C 	C2      0.87466     -0.26983      1.14691      1.0        Uiso   0.1143        8
H 	H4A     0.72482     -0.15887      1.85563      1.0        Uiso   0.2285        8
H 	H5B     0.66439     -0.09689      1.34379      1.0        Uiso   0.2285        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3             2.08030  .      1_555  N
  N2        C4             1.47186  .      1_555  N
  N2        C1             1.35372  .      1_555  N
  C4        C5             1.50258  .      1_555  N
  C4        H4A            0.92709  .      1_555  N
  C5        H5B            0.93394  .      1_555  N
  Se1       Se2            2.35706  .      1_555  N
  Se1       N1             1.80590  .      1_555  N
  Se2       C2             1.87945  .      1_555  N
  N1        Se1            1.80590  .      1_555  N
  C1        C2             1.44276  .      1_555  N
  C2        C3             1.34645  .      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
  C4        N2        C1              118.988      1_555  .      1_555  N
  I1        C3        C2              120.164      1_555  .      1_555  N
  N2        C4        C5             114.517      1_555  .      1_555  N
  N2        C4        H4A            108.861      1_555  .      1_555  N
  C5        C4        H4A            109.900      1_555  .      1_555  N
  C4        C5        H5A            111.092      1_555  .      1_555  N
  C4        C5        H5B            108.417      1_555  .      1_555  N
  H5A       C5        H5B            111.034      1_555  .      1_555  N
  Se2       Se1       N1               94.684      1_555  .      1_555  N
  Se1       Se2       C2               87.494      1_555  .      1_555  N
  Se1       N1        C1              116.843      1_555  .      1_555  N
  N2        C1        N1              118.562      1_555  .      1_555  N
  N2        C1        C2              117.827      1_555  .      1_555  N
  N1        C1        C2            123.5441      1_555  .      1_555  N
  C3        C2        Se2             121.679      1_555  .      1_555  N
  C3        C2        C1              120.931      1_555  .      1_555  N
  Se2       C2        C1              117.351      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 synchrotron
_pd_proc_ls_prof_R_factor              0.0426
_pd_proc_ls_prof_wR_factor             0.0589
_pd_proc_ls_prof_wR_expected           0.0192
_refine_ls_R_Fsqd_factor               0.23704

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2187.30     2:    962.127     3:   -84.8279     4:   -45.8558    
      5:    11.7673     6:    3.76972     7:   0.676479     8:    1.07582    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   = 1153.890 #2(GV)   =  -49.766 #3(GW)   =    1.357
 #4(LX)   =    3.019 #5(LY)   =   28.742 #6(trns) =    0.872
 #7(asym) =  -0.0106 #8(shft) =   0.0030 #9(GP)   =    0.040
 #10(stec)=   417.42 #11(ptec)=     3.06 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.015
 #16(L12) =    0.000 #17(L13) =    0.013 #18(L23) =   -0.017
 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                 2016-08-30T18:02:22
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   57
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.871
_reflns_d_resolution_low               7.849
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_1c_8_8_GPa

_pd_block_id
  2016-08-30T18:06|IBPSSET_877GPA_DONE|Oakley|SPring-8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-08-30T18:06
_audit_author_name                     Oakley
_audit_update_record
; 2016-08-30T18:06  Initial CIF as created by GSAS2CIF
;

#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.01
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           1
_refine_ls_goodness_of_fit_all         3.09
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; 
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_chemical_name_common             IBPSSEt
_chemical_formula_moiety          'C7 H5 I1 N3 Se4'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           >400
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   'P -4 2ab'

_exptl_crystal_F_000               ?
_exptl_crystal_colour	     black
_exptl_crystal_density_diffrn      4.253
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293(2)

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# Phase information from GSAS

_pd_phase_name
                   "from C:/gsas/MyWork/IBPSSEt/8.77GPa/8.77 GPa_RT-DASH5.cif"
_cell_length_a                         15.6831(15)
_cell_length_b                         15.6831
_cell_length_c                         3.6436(24)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           896.2(6)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P -4 21 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x+1/2,+y+1/2,-z 
       6 +y+1/2,+x+1/2,+z 
       7 +x+1/2,-y+1/2,-z 
       8 -y+1/2,-x+1/2,+z 

# 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
I 	I1     -0.0702       0.5702      -0.21759      1.0        Uiso   0.1092        4
N 	N2     -0.25572      0.75572      0.48431      1.0        Uiso   0.1092        4
C	C3     -0.15246      0.65246      0.05667      1.0        Uiso   0.1092        4
C 	C4     -0.30905      0.80905      0.72473      1.0        Uiso   0.1092        4
C 	C5     -0.36831      0.86831      0.52503      1.0        Uiso   0.1092        4
H 	H5A    -0.40192      0.90192      0.69645      1.0        Uiso   0.2183        4
Se	Se1    -0.05603      0.90523      0.28715      1.0        Uiso   0.1092        8
Se	Se2    -0.01689      0.77481      0.01345      1.0        Uiso   0.1092        8
N 	N1     -0.15813      0.86725      0.44756      1.0        Uiso   0.1092        8
C 	C1     -0.17886      0.78901      0.36079      1.0        Uiso   0.1092        8
C 	C2     -0.12419      0.7327       0.15427      1.0        Uiso   0.1092        8
H 	H4A    -0.27213      0.84172      0.88034      1.0        Uiso   0.2183        8
H 	H5B    -0.33403      0.90519      0.37219      1.0        Uiso   0.2183        8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C7 H5 I N3 Se4"
_chemical_formula_weight               573.88
_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
  I1        C3               2.0802  .      1_555  N
  N2        C4               1.4719  .      1_555  N
  N2        C1             1.38858  .      1_555  N
  C4        C5             1.50232  .      1_555  N
  C4        H4A            0.95878  .      1_555  N
  C5        H5A            0.97253  .      1_555  N
  C5        H5B            0.96628  .      1_555  N
  Se1       Se2            2.35690  .      1_555  N
  Se1       N1             1.80566  .      1_555  N
  Se2       C2             1.87916  .      1_555  N
  N1        C1             1.30817  .      1_555  N
  C1        C2             1.44266  .      1_555  N
  C2        C3             1.38081  .      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
  C4        N2        C1              118.199      1_555  .      1_555  N
  I1        C3        C2              119.327      1_555  .      1_555  N
  N2        C4        C5               114.51      1_555  .      1_555  N
  N2        C4        H4A            108.207      1_555  .      1_555  N
  C5        C4        H4A            109.234      1_555  .      1_555  N
  C4        C5        H5A              111.07      1_555  .      1_555  N
  C4        C5        H5B            107.773      1_555  .      1_555  N
  H5A       C5        H5B            110.320      1_555  .      1_555  N
  Se2       Se1       N1              94.683      1_555  .      1_555  N
  Se1       Se2       C2               87.492      1_555  .      1_555  N
  Se1       N1        C1             116.845      1_555  .      1_555  N
  N2        C1        N1             119.346      1_555  .      1_555  N
  N2        C1        C2              117.053      1_555  .      1_555  N
  N1        C1        C2            123.5418      1_555  .      1_555  N
  C3        C2        Se2            122.514      1_555  .      1_555  N
  C3        C2        C1              120.092      1_555  .      1_555  N
  Se2       C2        C1              117.355      1_555  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_source                    Synchrotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'SPring-8 BL10XU'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # 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   ?

# 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          ?

# 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
  I          4.0    0.000    0.000
 20.1472 4.34700 18.9949 0.38140 7.51380 27.7660 2.27350 66.8776 4.07120 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C         28.0    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
  H         20.0    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
  Se        16.0    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.41358
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0432
_pd_proc_ls_prof_wR_factor             0.0593
_pd_proc_ls_prof_wR_expected           0.0192
_refine_ls_R_Fsqd_factor               0.17100

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    2190.27     2:    972.587     3:   -97.5863     4:   -46.9531    
      5:    27.6137     6:    13.0369     7:   -5.84819     8:   -11.4968    
;

_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 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  289.751 #2(GV)   =   14.657 #3(GW)   =    1.110
 #4(LX)   =    1.781 #5(LY)   =   42.999 #6(trns) =   -1.196
 #7(asym) =  -0.0097 #8(shft) =  -0.0161 #9(GP)   =    0.134
 #10(stec)=   301.82 #11(ptec)=     9.20 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.001 #15(L33) =    0.031
 #16(L12) =    0.000 #17(L13) =    0.034 #18(L23) =   -0.020
 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                 2016-08-30T18:06:21
_pd_calc_method                        "Rietveld Refinement"

_reflns_number_total                   57
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    2
_reflns_d_resolution_high              1.867
_reflns_d_resolution_low               7.842
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#




