# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InI3_1
_database_code_depnum_ccdc_archive 'CCDC 2311271'
loop_
_audit_author_name
_audit_author_address
'Danrui Ni'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_gsas_GSASII_version             5651
_pd_block_id                     
2023-11-29T13:55|InI3_1|DanruiNi|RigakuMiniflexIIdiffractometer
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2023-11-29T13:55

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions

_pd_proc_info_datetime           2023-11-29T13:55
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_goodness_of_fit_all   2.479
_refine_ls_shift/su_max          0.0082

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.12291

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        'indium triiodide'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS-II



# phase info for InI3 follows
_pd_phase_name                   InI3
_cell_length_a                   7.2144(4)
_cell_length_b                   7.2144
_cell_length_c                   20.4704(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     922.69(9)
_cell_measurement_temperature    300
_exptl_crystal_density_diffrn    5.3508
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 y-x,-x,z
4 -x,-y,-z
5 y,y-x,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3+y-x,1/3-x,1/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3+y-x,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3+y-x,2/3-x,2/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3+y-x,2/3-z
18 1/3+x-y,2/3+x,2/3-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
I1 I 0.3517(5) 0.0043(6) 0.08371(11) 1.0000 Uiso 0.0134(10) 18
In2 In3+ 0.66670 0.33330 -0.0018(7) 0.733(7) Uiso 0.021(4) 6
In3 In3+ 0.00000 0.00000 0.00000 0.534(14) Uiso 0.043(11) 3

loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
I 18 20.1472 18.9949 7.5138 2.2735 4.347 0.3814 27.766 66.8776 4.0712 0.528
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -0.332 6.833
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
In+3 6 19.1045 18.1108 3.789 0 0.5515 6.3247 17.3595 0 4.9963 0.4065
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.077 5.044
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            18
_chemical_formula_sum            InI3
_chemical_formula_weight         165.18

# 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 In2 2.910(9) 1_555 1_555 yes
I1 In2 2.904(9) 1_555 4_655 yes
I1 In3 3.0493(31) 1_555 1_555 yes
In2 I1 2.910(9) 1_555 1_555 yes
In2 I1 2.910(9) 1_555 2_655 yes
In2 I1 2.911(9) 1_555 3_665 yes
In2 I1 2.904(9) 1_555 4_655 yes
In2 I1 2.904(9) 1_555 5_665 yes
In2 I1 2.905(9) 1_555 6_555 yes
In3 I1 3.0493(31) 1_555 1_555 yes
In3 I1 3.0493(31) 1_555 2_555 yes
In3 I1 3.0493(31) 1_555 3_555 yes
In3 I1 3.0493(31) 1_555 4_555 yes
In3 I1 3.0493(31) 1_555 5_555 yes
In3 I1 3.0493(31) 1_555 6_555 yes

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
In2 I1 In2 91.52(7) 1_555 1_555 4_655 yes
In2 I1 In3 88.66(16) 1_555 1_555 1_555 yes
In2 I1 In3 88.75(18) 4_655 1_555 1_555 yes
I1 In2 I1 87.5(4) 1_555 1_555 2_655 yes
I1 In2 I1 87.5(4) 1_555 1_555 3_665 yes
I1 In2 I1 87.5(4) 2_655 1_555 3_665 yes
I1 In2 I1 88.48(7) 1_555 1_555 4_655 yes
I1 In2 I1 94.09(12) 2_655 1_555 4_655 yes
I1 In2 I1 175.63(21) 3_665 1_555 4_655 yes
I1 In2 I1 175.65(22) 1_555 1_555 5_665 yes
I1 In2 I1 88.48(7) 2_655 1_555 5_665 yes
I1 In2 I1 94.07(12) 3_665 1_555 5_665 yes
I1 In2 I1 90.0(4) 4_655 1_555 5_665 yes
I1 In2 I1 94.07(12) 1_555 1_555 6_555 yes
I1 In2 I1 175.62(22) 2_655 1_555 6_555 yes
I1 In2 I1 88.47(7) 3_665 1_555 6_555 yes
I1 In2 I1 90.0(4) 4_655 1_555 6_555 yes
I1 In2 I1 90.0(4) 5_665 1_555 6_555 yes
I1 In3 I1 91.51(7) 1_555 1_555 2_555 yes
I1 In3 I1 91.51(7) 1_555 1_555 3_555 yes
I1 In3 I1 91.51(7) 2_555 1_555 3_555 yes
I1 In3 I1 180 1_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 2_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 3_555 1_555 4_555 yes
I1 In3 I1 88.49(7) 1_555 1_555 5_555 yes
I1 In3 I1 180 2_555 1_555 5_555 yes
I1 In3 I1 88.49(7) 3_555 1_555 5_555 yes
I1 In3 I1 91.51(7) 4_555 1_555 5_555 yes
I1 In3 I1 88.49(7) 1_555 1_555 6_555 yes
I1 In3 I1 88.49(7) 2_555 1_555 6_555 yes
I1 In3 I1 180 3_555 1_555 6_555 yes
I1 In3 I1 91.51(7) 4_555 1_555 6_555 yes
I1 In3 I1 91.51(7) 5_555 1_555 6_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.7(5)e2, -1.7(3)e2, 46(6), 3.978, 0.547, 0.002, 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

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

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

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

_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_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         ?

# 10. Specimen size and mounting information

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

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane

_pd_spec_size_equat              ? # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

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

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

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


_diffrn_radiation_type           'Cu K\a'
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54051 1.0 1
1.54433 0.5000 2
_refine_ls_R_F_factor            0.07021
_refine_ls_R_Fsqd_factor         0.12487
_pd_proc_ls_prof_R_factor        0.09200
_pd_proc_ls_prof_wR_factor       0.12291
_gsas_proc_ls_prof_R_B_factor    0.10773
_gsas_proc_ls_prof_wR_B_factor   0.13710
_pd_proc_ls_prof_wR_expected     0.04986
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "log interpolate" function with 20 terms:
    116(8), 125(6), 129(6), 135(5), 148(5), 165(5), 204(5), 167(7), 
    449(7), 342(6), 395(5), 396(5), 238(6), 156(3), 171(3), 128.8(27), 
    167(3), 138.9(31), 114(3), 189(4), 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             90
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              -2
_reflns_limit_k_max              2
_reflns_limit_l_min              -14
_reflns_limit_l_max              15
_reflns_d_resolution_low         6.823
_reflns_d_resolution_high        1.353

# POWDER DATA TABLE
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        69.94000
_pd_meas_2theta_range_inc        0.02000
_pd_proc_2theta_range_min        5.07047
_pd_proc_2theta_range_max        70.01047
_pd_proc_2theta_range_inc        0.02000
_pd_proc_number_of_points        3248

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
110 116.02308 115.86537 0.009090909
104 116.26585 116.10736 0.009615385
119 116.50863 116.34935 0.008403361
128 116.75142 116.59133 0.0078125
113 116.99421 116.83332 0.008849558
104 117.23701 117.07531 0.009615385
121 117.47981 117.31729 0.008264463
110 117.72263 117.55928 0.009090909
109 117.96544 117.80127 0.009174312
108 118.20826 118.04325 0.009259259
123 118.45109 118.28524 0.008130081
115 118.69393 118.52723 0.008695652
121 118.94115 118.76921 0.008264463
121 119.18401 119.0112 0.008264463
127 119.42907 119.25319 0.007874016
127 119.67196 119.49517 0.007874016
121 119.91485 119.73716 0.008264463
136 120.15775 119.97915 0.007352941
130 120.40066 120.22113 0.007692308
132 120.64357 120.46312 0.007575758
122 120.8865 120.70511 0.008196721
136 121.12942 120.94709 0.007352941
137 121.37236 121.18908 0.00729927
124 121.6153 121.43107 0.008064516
133 121.85826 121.67305 0.007518797
135 122.10122 121.91504 0.007407407
121 122.34418 122.15703 0.008264463
111 122.58716 122.39901 0.009009009
126 122.83014 122.641 0.007936508
127 123.07313 122.88299 0.007874016
117 123.31613 123.12497 0.008547009
121 123.55914 123.36696 0.008264463
125 123.80215 123.60895 0.008
122 124.04517 123.85093 0.008196721
124 124.28821 124.09292 0.008064516
129 124.53125 124.33491 0.007751938
120 124.7743 124.57689 0.008333333
113 125.01735 124.81888 0.008849558
116 125.14788 124.94833 0.00862069
119 125.24313 125.04249 0.008403361
121 125.33839 125.13665 0.008264463
132 125.43365 125.23081 0.007575758
134 125.52893 125.32497 0.007462687
140 125.62422 125.41913 0.007142857
125 125.71951 125.51329 0.008
114 125.81482 125.60745 0.00877193
120 125.91013 125.70161 0.008333333
127 126.00546 125.79577 0.007874016
136 126.10079 125.88993 0.007352941
124 126.19613 125.98409 0.008064516
118 126.29149 126.07825 0.008474576
129 126.38685 126.17241 0.007751938
123 126.48223 126.26658 0.008130081
114 126.57761 126.36074 0.00877193
124 126.67301 126.4549 0.008064516
131 126.76841 126.54906 0.007633588
137 126.86383 126.64322 0.00729927
125 126.95926 126.73738 0.008
130 127.0547 126.83154 0.007692308
137 127.15015 126.9257 0.00729927
129 127.24561 127.01986 0.007751938
109 127.34108 127.11402 0.009174312
111 127.43657 127.20818 0.009009009
127 127.53206 127.30234 0.007874016
126 127.62757 127.3965 0.007936508
131 127.72309 127.49066 0.007633588
135 127.81862 127.58482 0.007407407
124 127.91417 127.67899 0.008064516
133 128.00972 127.77315 0.007518797
142 128.10529 127.86731 0.007042254
145 128.20088 127.96147 0.006896552
133 128.29647 128.05563 0.007518797
118 128.39208 128.14979 0.008474576
115 128.4877 128.24395 0.008695652
118 128.58333 128.33811 0.008474576
132 128.67898 128.43227 0.007575758
138 128.77464 128.52643 0.007246377
138 128.87032 128.62059 0.007246377
137 128.96601 128.71475 0.00729927
137 129.06171 128.80891 0.00729927
126 129.15743 128.90307 0.007936508
125 129.28993 129.03401 0.008
123 129.42337 129.16585 0.008130081
123 129.55681 129.2977 0.008130081
128 129.69028 129.42954 0.0078125
129 129.82375 129.56139 0.007751938
127 129.95725 129.69323 0.007874016
129 130.09075 129.82508 0.007751938
142 130.22428 129.95692 0.007042254
144 130.35782 130.08877 0.006944444
140 130.49138 130.22061 0.007142857
133 130.62495 130.35246 0.007518797
136 130.75854 130.4843 0.007352941
142 130.89215 130.61615 0.007042254
136 131.02577 130.74799 0.007352941
135 131.15941 130.87984 0.007407407
138 131.29307 131.01168 0.007246377
115 131.42675 131.14353 0.008695652
119 131.56044 131.27537 0.008403361
141 131.69416 131.40722 0.007092199
136 131.82789 131.53906 0.007352941
142 131.96164 131.67091 0.007042254
136 132.09541 131.80275 0.007352941
151 132.2292 131.9346 0.006622517
146 132.36301 132.06644 0.006849315
127 132.49684 132.19829 0.007874016
118 132.63069 132.33013 0.008474576
111 132.76455 132.46198 0.009009009
111 132.89844 132.59382 0.009009009
139 133.03236 132.72567 0.007194245
126 133.16629 132.85751 0.007936508
135 133.30024 132.98936 0.007407407
142 133.43422 133.1212 0.007042254
128 133.56822 133.25305 0.0078125
133 133.70224 133.38489 0.007518797
130 133.83628 133.51674 0.007692308
115 133.97035 133.64858 0.008695652
121 134.10444 133.78043 0.008264463
131 134.23855 133.91227 0.007633588
135 134.37269 134.04412 0.007407407
129 134.50685 134.17596 0.007751938
130 134.64104 134.30781 0.007692308
149 134.77525 134.43965 0.006711409
138 134.90949 134.5715 0.007246377
125 135.04375 134.70334 0.008
138 135.17804 134.83519 0.007246377
131 135.31236 134.96703 0.007633588
136 135.4467 135.09888 0.007352941
146 135.58107 135.23072 0.006849315
147 135.71547 135.36257 0.006802721
135 135.92604 135.57055 0.007407407
135 136.15368 135.79558 0.007407407
142 136.38135 136.02061 0.007042254
135 136.60905 136.24564 0.007407407
143 136.83678 136.47067 0.006993007
151 137.06454 136.6957 0.006622517
137 137.29233 136.92073 0.00729927
136 137.52015 137.14576 0.007352941
140 137.74801 137.37079 0.007142857
153 137.9759 137.59582 0.006535948
150 138.20382 137.82086 0.006666667
139 138.43177 138.04589 0.007194245
133 138.65976 138.27092 0.007518797
149 138.88778 138.49595 0.006711409
154 139.11584 138.72098 0.006493506
127 139.34393 138.94601 0.007874016
130 139.57206 139.17104 0.007692308
117 139.80022 139.39607 0.008547009
130 140.02843 139.6211 0.007692308
131 140.25667 139.84613 0.007633588
117 140.48495 140.07116 0.008547009
138 140.71327 140.29619 0.007246377
141 140.94162 140.52122 0.007092199
150 141.17002 140.74625 0.006666667
154 141.39846 140.97128 0.006493506
137 141.62694 141.19631 0.00729927
142 141.85547 141.42134 0.007042254
137 142.08403 141.64637 0.00729927
156 142.31264 141.8714 0.006410256
156 142.5413 142.09643 0.006410256
147 142.77 142.32146 0.006802721
137 142.99874 142.54649 0.00729927
154 143.22754 142.77152 0.006493506
155 143.45638 142.99655 0.006451613
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402 368.93208 160.99062 0.002487562
365 344.04212 160.90987 0.002739726
344 324.01714 160.82912 0.002906977
310 307.47013 160.74837 0.003225806
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696 627.4396 146.21329 0.001436782
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817 913.81961 145.00203 0.00122399
683 790.3869 144.92128 0.001464129
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484 403.49313 142.25652 0.002066116
525 459.00926 142.17577 0.001904762
669 535.93606 142.09502 0.001494768
788 640.91471 142.01427 0.001269036
978 780.33465 141.93352 0.001022495
1285 958.98013 141.85277 0.00077821
1603 1177.97925 141.77202 0.00062383
1906 1432.42496 141.69127 0.000524659
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2309 2327.35169 141.28751 0.000433088
2128 2251.5771 141.20676 0.000469925
1978 2133.92852 141.12601 0.000505561
1836 2010.62506 141.04526 0.000544662
1719 1895.14625 140.96451 0.000581734
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1013 1303.09872 140.64151 0.000987167
869 1120.33941 140.56076 0.001150748
730 951.51784 140.48001 0.001369863
620 804.88182 140.39926 0.001612903
522 682.71802 140.31851 0.001915709
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389 446.35557 140.07626 0.002570694
366 401.80084 139.99551 0.00273224
355 369.38029 139.91476 0.002816901
330 346.26867 139.83401 0.003030303
315 330.06047 139.75326 0.003174603
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300 243.76456 138.49158 0.003333333
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305 258.90788 137.62234 0.003278689
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380 347.35782 137.43607 0.002631579
418 396.27056 137.37398 0.002392344
513 456.73853 137.31189 0.001949318
642 528.15395 137.2498 0.001557632
839 608.31459 137.18771 0.001191895
1065 693.69389 137.12563 0.000938967
1228 779.12506 137.06354 0.000814332
1352 856.13955 137.00145 0.000739645
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1135 891.14815 136.75309 0.000881057
1018 844.72599 136.69101 0.000982318
960 796.95045 136.62892 0.001041667
913 751.4469 136.56683 0.00109529
868 705.71584 136.50474 0.001152074
820 654.58682 136.44265 0.001219512
744 595.49016 136.38056 0.001344086
594 531.16604 136.31847 0.001683502
451 467.19338 136.25638 0.002217295
374 408.33335 136.1943 0.002673797
291 357.20207 136.13221 0.003436426
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160 176.90935 164.23518 0.00625
160 176.5747 164.40067 0.00625
168 176.27711 164.56616 0.005952381
178 176.01369 164.73166 0.005617978
170 175.78165 164.89715 0.005882353
171 175.57875 165.06264 0.005847953
166 175.40263 165.22813 0.006024096
161 175.25228 165.39363 0.00621118
168 175.12579 165.55912 0.005952381
162 175.02181 165.72461 0.00617284
190 174.93925 165.8901 0.005263158
188 174.87715 166.0556 0.005319149
177 174.83479 166.22109 0.005649718
173 174.8115 166.38658 0.005780347
176 174.80688 166.55207 0.005681818
180 174.82075 166.71757 0.005555556
165 174.853 166.88306 0.006060606
174 174.90385 167.04855 0.005747126
177 174.97365 167.21404 0.005649718
163 175.06315 167.37954 0.006134969
157 175.17334 167.54503 0.006369427
158 175.30587 167.71052 0.006329114
168 175.46304 167.87602 0.005952381
166 175.64823 168.04151 0.006024096
167 175.86669 168.207 0.005988024
184 176.12605 168.37249 0.005434783
182 176.43794 168.53799 0.005494505
164 176.8195 168.70348 0.006097561
150 177.29498 168.86897 0.006666667
169 177.89841 169.03446 0.00591716
175 178.67419 169.19996 0.005714286
182 179.67908 169.36545 0.005494505
175 180.97887 169.53094 0.005714286
172 182.64714 169.69643 0.005813953
190 184.75486 169.86193 0.005263158
188 187.36413 170.02742 0.005319149
185 190.51508 170.19291 0.005405405
181 194.20841 170.3584 0.005524862
200 198.39844 170.5239 0.005
201 202.96629 170.68939 0.004975124
196 207.71006 170.85488 0.005102041
188 212.31418 171.02037 0.005319149
179 216.36492 171.18587 0.005586592
179 219.41316 171.35136 0.005586592
184 221.1394 171.51685 0.005434783
189 221.50678 171.68234 0.005291005
210 220.78809 171.84784 0.004761905
193 219.41064 172.01333 0.005181347
177 217.77999 172.17882 0.005649718
175 216.15181 172.34431 0.005714286
201 214.62116 172.50981 0.004975124
198 213.12688 172.6753 0.005050505
167 211.51292 172.84079 0.005988024
155 209.60706 173.00629 0.006451613
171 207.30807 173.17178 0.005847953
181 204.65513 173.33727 0.005524862
180 201.79776 173.50276 0.005555556
184 198.92039 173.66826 0.005434783
178 196.17403 173.83375 0.005617978
187 193.65533 173.99924 0.005347594
204 191.40979 174.16473 0.004901961
198 189.4563 174.33023 0.005050505
188 187.79696 174.49572 0.005319149
191 186.42651 174.66121 0.005235602
191 185.32892 174.8267 0.005235602
193 184.48022 174.9922 0.005181347
188 183.85042 175.15769 0.005319149
198 183.40781 175.32318 0.005050505
179 183.12248 175.48867 0.005586592
164 182.96957 175.65417 0.006097561
188 182.93032 175.81966 0.005319149
185 182.99254 175.98515 0.005405405
167 183.15149 176.15064 0.005988024
188 183.41 176.31614 0.005319149
204 183.77966 176.48163 0.004901961
210 184.28116 176.64712 0.004761905
191 184.94585 176.81261 0.005235602
193 185.81458 176.97811 0.005181347
206 186.93849 177.1436 0.004854369
209 188.37554 177.30909 0.004784689
212 190.18593 177.47458 0.004716981
212 192.42623 177.64008 0.004716981
211 195.13838 177.80557 0.004739336
227 198.33994 177.97106 0.004405286
237 202.00705 178.13656 0.004219409
241 206.06552 178.30205 0.004149378
269 210.3723 178.46754 0.003717472
262 214.72455 178.63303 0.003816794
247 218.86744 178.79853 0.004048583
271 222.50888 178.96402 0.003690037
248 225.34798 179.12951 0.004032258
235 227.11864 179.295 0.004255319
238 227.69545 179.4605 0.004201681
237 227.17772 179.62599 0.004219409
237 225.86088 179.79148 0.004219409
252 224.10915 179.95697 0.003968254
243 222.22634 180.12247 0.004115226
222 220.38631 180.28796 0.004504505
231 218.64643 180.45345 0.004329004
233 216.95907 180.61894 0.004291845
206 215.21801 180.78444 0.004854369
203 213.29812 180.94993 0.004926108
193 211.13647 181.11542 0.005181347
192 208.77313 181.28091 0.005208333
212 206.33783 181.44641 0.004716981
214 203.99416 181.6119 0.004672897
197 201.86987 181.77739 0.005076142
205 200.1211 181.94288 0.004878049
208 198.81623 182.10838 0.004807692
208 198.02355 182.27387 0.004807692
207 197.80144 182.43936 0.004830918
201 198.19584 182.60485 0.004975124
197 199.23411 182.77035 0.005076142
197 200.9577 182.93584 0.005076142
208 203.35836 183.10133 0.004807692
213 206.40444 183.26683 0.004694836
210 210.02771 183.43232 0.004761905
234 214.10086 183.59781 0.004273504
231 218.4302 183.7633 0.004329004
227 222.73414 183.9288 0.004405286
213 226.63265 184.09429 0.004694836
200 229.69939 184.25978 0.005
211 231.56573 184.42527 0.004739336
217 232.08397 184.59077 0.004608295
220 231.40043 184.75626 0.004545455
217 229.88159 184.92175 0.004608295
221 227.95068 185.08724 0.004524887
223 225.94825 185.25274 0.004484305
220 224.07324 185.41823 0.004545455
223 222.37672 185.58372 0.004484305
221 220.77473 185.74921 0.004524887
225 219.09931 185.91471 0.004444444
231 217.17425 186.0802 0.004329004
218 214.91281 186.24569 0.004587156
211 212.3555 186.41118 0.004739336
211 209.63741 186.57668 0.004739336
217 206.92125 186.74217 0.004608295
213 204.33887 186.90766 0.004694836
224 201.98369 187.07315 0.004464286
240 199.90655 187.23865 0.004166667
238 198.13187 187.40414 0.004201681
239 196.65834 187.56963 0.0041841
243 195.47045 187.73512 0.004115226
234 194.53909 187.90062 0.004273504
224 193.82864 188.06611 0.004464286
237 193.302 188.2316 0.004219409
239 192.92216 188.39709 0.0041841
241 192.6568 188.56259 0.004149378
256 192.47812 188.72808 0.00390625
291 192.3644 188.89357 0.003436426
289 192.2987 189.05907 0.003460208
307 192.26885 189.22456 0.003257329
324 192.26594 189.39005 0.00308642
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_colour            'orange red'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
