#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:43:51 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180801 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013261.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013261_Fobs
loop_
_publ_author_name
'Howie, R. Alan'
'Wardell, James L.'
_publ_section_title
;
 Polymeric tris(\m~2~-acetone-\k^2^<i>O</i>:<i>O</i>)sodium polyiodide
 at 120K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m184
_journal_page_last               m186
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   11.7086
_cell_length_b                   11.7086
_cell_length_c                   6.4475
_exptl_crystal_F_000             426.00
_reflns_d_resolution_high        0.7703
_cod_data_source_file            fg1688Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  s92'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            244.62
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x, -y, z-1/2'
'y, -x+y, z-1/2'
'x-y, x, z-1/2'
'y, x, -z-1/2'
'-x, -x+y, -z-1/2'
'x-y, -y, -z-1/2'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 29263.23 22647.78 891.15 o
0 2 0 7441.27 6641.85 345.15 o
-1 3 0 8254.46 7871.26 129.86 o
0 3 0 59836.97 48131.60 1385.82 o
-2 4 0 16222.39 13404.04 289.47 o
-1 4 0 4288.51 4228.75 71.20 o
0 4 0 1675.91 1634.88 54.71 o
-2 5 0 6322.63 6264.21 97.02 o
-1 5 0 21210.67 18219.04 295.63 o
0 5 0 2036.76 1952.24 62.19 o
-3 6 0 24229.38 21749.14 558.57 o
-2 6 0 3324.50 3343.17 70.18 o
-1 6 0 2226.94 2238.46 40.73 o
0 6 0 25118.18 23730.93 675.53 o
-3 7 0 1639.69 1699.74 48.27 o
-2 7 0 12402.44 11741.07 206.62 o
-1 7 0 1014.10 1055.99 23.76 o
0 7 0 313.89 323.89 22.97 o
-4 8 0 11784.16 11459.55 450.22 o
-3 8 0 2031.79 2159.50 52.30 o
-2 8 0 1935.19 2160.37 40.25 o
-1 8 0 10523.67 10580.46 264.12 o
0 8 0 732.57 804.77 32.36 o
-4 9 0 1874.25 1950.92 65.65 o
-3 9 0 9291.18 9627.98 191.84 o
-2 9 0 1561.63 1688.57 41.01 o
-1 9 0 1281.46 1363.83 41.73 o
0 9 0 6841.94 7578.19 274.60 o
-5 10 0 5001.26 5112.60 331.19 o
-4 10 0 1088.63 1054.73 34.82 o
-3 10 0 920.96 881.13 26.52 o
-2 10 0 4115.70 4330.24 125.99 o
-1 10 0 1073.95 1042.67 38.85 o
0 10 0 610.05 596.41 34.84 o
-5 11 0 828.17 798.73 41.79 o
-4 11 0 4766.44 4861.87 142.29 o
-3 11 0 700.45 718.43 30.03 o
-2 11 0 980.74 1051.64 32.57 o
-1 11 0 2763.57 2993.73 126.03 o
0 11 0 306.01 304.81 30.00 o
-6 12 0 4357.55 4466.37 286.20 o
-5 12 0 426.15 443.65 29.76 o
-4 12 0 412.17 400.59 20.95 o
-3 12 0 3317.08 3335.49 168.56 o
-2 12 0 570.91 599.37 25.10 o
-1 12 0 322.12 322.72 16.93 o
0 12 0 2593.38 2485.99 333.24 o
-6 13 0 255.35 221.01 17.32 o
-5 13 0 2209.11 2316.59 117.61 o
-4 13 0 341.63 325.57 19.43 o
-3 13 0 322.09 305.57 19.57 o
-2 13 0 1432.86 1320.15 103.90 o
-1 13 0 181.44 162.04 16.78 o
0 13 0 90.89 118.83 26.81 o
-7 14 0 1786.75 1490.10 113.12 o
-6 14 0 279.03 256.67 18.86 o
-5 14 0 365.15 363.78 39.75 o
-4 14 0 1251.51 1148.43 79.57 o
-3 14 0 225.88 199.82 21.40 o
-2 14 0 232.81 248.11 21.78 o
-7 15 0 175.03 163.24 24.30 o
-6 15 0 1125.89 1049.48 103.80 o
-1 2 1 2185.82 1977.53 32.11 o
-1 3 1 975.77 908.69 11.00 o
-2 4 1 136.18 143.55 4.48 o
-1 4 1 244.51 248.50 6.45 o
-2 5 1 50.81 50.88 2.35 o
-1 5 1 351.06 364.65 6.51 o
-3 6 1 8.48 11.87 3.25 o
-2 6 1 41.35 34.11 2.48 o
-1 6 1 121.73 145.34 4.53 o
-3 7 1 36.36 35.74 3.32 o
-2 7 1 6.21 17.27 4.64 o
-1 7 1 13.50 9.49 2.22 o
-4 8 1 37.79 57.44 13.91 o
-3 8 1 100.76 100.57 3.68 o
-2 8 1 34.04 45.21 4.73 o
-1 8 1 17.58 18.84 3.04 o
-4 9 1 31.07 15.75 3.17 o
-3 9 1 69.97 66.67 3.96 o
-2 9 1 1.03 -2.75 2.75 o
-1 9 1 37.81 34.04 3.09 o
-5 10 1 0.98 -0.82 4.50 o
-4 10 1 0.68 0.05 3.44 o
-3 10 1 0.01 7.40 3.48 o
-2 10 1 21.69 22.04 3.45 o
-1 10 1 64.84 67.05 4.07 o
-5 11 1 1.68 -2.41 4.37 o
-4 11 1 17.95 18.45 5.95 o
-3 11 1 16.14 19.01 7.29 o
-2 11 1 32.54 35.18 5.29 o
-1 11 1 35.87 39.20 5.13 o
-6 12 1 3.97 2.86 7.77 o
-5 12 1 0.40 -5.37 5.37 o
-4 12 1 8.42 5.54 4.98 o
-3 12 1 0.80 -2.65 5.47 o
-2 12 1 0.01 5.44 5.86 o
-1 12 1 1.66 10.53 6.32 o
-6 13 1 6.19 10.56 6.87 o
-5 13 1 0.00 10.04 7.12 o
-4 13 1 0.26 2.08 8.42 o
-3 13 1 10.38 -1.26 8.12 o
-2 13 1 9.40 16.27 9.82 o
-1 13 1 1.38 3.12 9.68 o
-7 14 1 0.58 4.72 13.71 o
-6 14 1 0.08 -1.63 8.45 o
-5 14 1 0.63 -9.65 9.65 o
-4 14 1 0.50 -2.92 10.92 o
-3 14 1 10.94 8.92 11.93 o
-7 15 1 0.18 0.23 12.19 o
0 0 2 19626.37 18682.74 745.81 o
0 1 2 3997.58 3451.83 57.49 o
-1 2 2 22671.09 22442.67 372.93 o
0 2 2 7808.91 7055.16 124.42 o
-1 3 2 8845.78 7778.19 113.01 o
0 3 2 7755.63 7387.56 140.40 o
-2 4 2 12321.35 12127.93 268.70 o
-1 4 2 6414.17 5699.49 70.48 o
0 4 2 4122.49 3628.86 66.19 o
-2 5 2 6209.97 5885.87 77.77 o
-1 5 2 12401.90 12688.70 154.30 o
0 5 2 2618.91 2485.17 42.12 o
-3 6 2 5348.45 5432.06 107.02 o
-2 6 2 4239.29 4119.08 55.96 o
-1 6 2 2804.26 2779.69 38.17 o
0 6 2 7189.98 7730.86 130.18 o
-3 7 2 3185.96 3113.60 45.06 o
-2 7 2 7959.22 8401.14 127.10 o
-1 7 2 2021.32 2004.29 29.74 o
0 7 2 1381.03 1313.46 36.50 o
-4 8 2 6437.10 7151.43 139.27 o
-3 8 2 2178.84 2221.12 33.71 o
-2 8 2 2054.13 2049.28 38.89 o
-1 8 2 6186.40 6917.02 97.72 o
0 8 2 940.51 861.21 24.90 o
-4 9 2 1899.72 2015.32 34.83 o
-3 9 2 2796.65 2970.11 52.36 o
-2 9 2 1788.36 1874.30 35.05 o
-1 9 2 1241.77 1276.32 25.59 o
0 9 2 2274.97 2425.20 76.83 o
-5 10 2 3295.28 3464.74 87.76 o
-4 10 2 1609.43 1716.15 36.65 o
-3 10 2 1569.55 1676.65 32.65 o
-2 10 2 2646.95 2940.04 61.92 o
-1 10 2 1255.69 1349.81 32.25 o
0 10 2 1057.85 1186.76 42.14 o
-5 11 2 853.40 830.17 23.17 o
-4 11 2 2850.70 3093.89 72.97 o
-3 11 2 750.05 700.76 23.87 o
-2 11 2 875.25 924.48 27.57 o
-1 11 2 1731.05 1819.69 51.72 o
0 11 2 364.61 341.34 24.33 o
-6 12 2 1634.15 1773.73 89.05 o
-5 12 2 447.21 446.20 15.94 o
-4 12 2 389.26 393.48 20.15 o
-3 12 2 1240.99 1276.68 61.23 o
-2 12 2 575.07 575.44 20.07 o
-1 12 2 285.55 262.22 11.49 o
0 12 2 1121.64 1236.32 83.06 o
-6 13 2 444.49 463.11 23.81 o
-5 13 2 1496.45 1351.82 69.53 o
-4 13 2 442.17 443.56 20.18 o
-3 13 2 512.48 576.83 33.50 o
-2 13 2 950.20 934.19 47.26 o
-1 13 2 208.97 234.45 16.66 o
-7 14 2 1091.67 936.55 46.58 o
-6 14 2 282.08 218.51 14.37 o
-5 14 2 322.92 298.36 18.72 o
-4 14 2 773.85 703.53 45.23 o
-3 14 2 241.62 201.87 18.75 o
-1 2 3 52.23 66.97 4.02 o
-1 3 3 326.19 362.18 13.25 o
-2 4 3 728.03 786.25 20.37 o
-1 4 3 70.81 55.80 2.64 o
-2 5 3 5.28 0.47 2.52 o
-1 5 3 48.84 42.89 2.17 o
-3 6 3 1.36 -3.15 3.15 o
-2 6 3 5.00 0.58 2.11 o
-1 6 3 37.94 36.50 2.40 o
-3 7 3 8.77 0.45 2.72 o
-2 7 3 111.04 126.01 5.02 o
-1 7 3 18.36 5.47 2.33 o
-4 8 3 196.23 170.21 8.97 o
-3 8 3 22.16 12.62 2.72 o
-2 8 3 2.24 -2.82 2.82 o
-1 8 3 42.39 38.28 2.86 o
-4 9 3 28.76 26.86 4.99 o
-3 9 3 27.08 30.31 3.21 o
-2 9 3 7.95 -1.70 3.31 o
-1 9 3 2.17 -3.23 3.23 o
-5 10 3 43.82 40.03 5.19 o
-4 10 3 0.08 -3.67 3.67 o
-3 10 3 0.53 3.53 4.98 o
-2 10 3 81.60 78.83 5.12 o
-1 10 3 37.77 36.29 4.82 o
-5 11 3 10.34 4.37 6.13 o
-4 11 3 8.38 2.24 5.00 o
-3 11 3 12.50 5.32 6.66 o
-2 11 3 40.10 54.60 6.52 o
-1 11 3 0.03 9.36 7.24 o
-6 12 3 1.06 -9.50 10.15 o
-5 12 3 0.78 36.74 10.54 o
-4 12 3 0.01 -8.55 8.55 o
-3 12 3 0.57 -2.90 7.25 o
-2 12 3 0.24 -6.57 8.99 o
-1 12 3 1.06 -0.18 9.99 o
-6 13 3 5.00 -10.29 10.97 o
-5 13 3 11.09 21.20 10.40 o
-4 13 3 0.03 -7.21 10.67 o
-3 13 3 6.93 21.47 13.41 o
-2 13 3 0.13 5.98 11.94 o
-7 14 3 13.40 39.42 19.01 o
-6 14 3 0.88 -3.37 14.82 o
-5 14 3 5.55 42.46 31.05 o
0 0 4 12187.98 14253.71 631.38 o
0 1 4 318.99 399.03 9.46 o
-1 2 4 6002.25 6962.14 111.01 o
0 2 4 950.57 1117.15 20.27 o
-1 3 4 1069.85 1201.96 20.45 o
0 3 4 6247.31 7313.39 119.04 o
-2 4 4 4012.29 4455.54 136.33 o
-1 4 4 665.98 778.93 12.72 o
0 4 4 320.75 419.26 14.87 o
-2 5 4 951.86 1124.91 25.24 o
-1 5 4 4377.98 4861.06 102.91 o
0 5 4 379.08 439.96 16.26 o
-3 6 4 3561.16 4187.06 108.55 o
-2 6 4 603.41 665.30 16.55 o
-1 6 4 447.50 486.86 12.91 o
0 6 4 3766.38 4410.67 176.22 o
-3 7 4 327.38 357.99 14.84 o
-2 7 4 2755.71 3210.25 88.68 o
-1 7 4 254.90 226.76 10.32 o
0 7 4 95.24 80.78 6.32 o
-4 8 4 2670.34 3077.40 139.10 o
-3 8 4 367.10 383.38 15.51 o
-2 8 4 392.50 357.30 14.59 o
-1 8 4 2335.04 2750.19 98.05 o
0 8 4 129.57 102.25 6.44 o
-4 9 4 339.51 353.91 14.74 o
-3 9 4 1608.42 1806.99 72.53 o
-2 9 4 324.76 277.55 16.22 o
-1 9 4 242.55 224.73 11.88 o
0 9 4 1263.91 1509.04 74.12 o
-5 10 4 1187.84 1069.32 49.56 o
-4 10 4 246.39 226.78 14.55 o
-3 10 4 213.96 192.71 12.14 o
-2 10 4 988.91 1046.08 48.74 o
-1 10 4 238.23 244.27 13.46 o
0 10 4 150.22 168.09 14.63 o
-5 11 4 181.87 173.62 8.51 o
-4 11 4 1157.63 1125.27 55.36 o
-3 11 4 136.78 148.42 12.01 o
-2 11 4 209.27 221.82 15.31 o
-1 11 4 674.49 663.95 44.61 o
0 11 4 61.01 86.06 17.74 o
-6 12 4 809.23 919.13 81.70 o
-5 12 4 85.78 75.61 10.24 o
-4 12 4 70.49 53.51 9.74 o
-3 12 4 653.49 781.58 50.38 o
-2 12 4 130.01 113.38 15.54 o
-1 12 4 63.44 56.43 12.26 o
-6 13 4 70.91 70.10 13.74 o
-5 13 4 549.65 699.01 49.70 o
-4 13 4 79.20 68.31 13.89 o
-1 2 5 289.74 358.02 15.72 o
-1 3 5 50.47 39.09 2.79 o
-2 4 5 30.48 33.23 3.88 o
-1 4 5 3.63 -2.63 2.63 o
-2 5 5 1.48 -2.48 2.48 o
-1 5 5 98.97 126.63 4.76 o
-3 6 5 4.68 -5.59 5.59 o
-2 6 5 7.33 -0.47 2.89 o
-1 6 5 29.12 21.86 3.76 o
-3 7 5 2.12 -3.48 3.48 o
-2 7 5 15.33 3.34 3.36 o
-1 7 5 1.72 -4.35 4.35 o
-4 8 5 8.93 -6.97 8.33 o
-3 8 5 11.48 5.62 4.48 o
-2 8 5 11.22 3.79 3.98 o
-1 8 5 21.13 12.71 5.86 o
-4 9 5 0.06 -1.63 5.48 o
-3 9 5 12.86 12.37 6.02 o
-2 9 5 0.24 -5.16 6.30 o
-1 9 5 12.04 14.13 7.32 o
-5 10 5 2.61 4.29 10.35 o
-4 10 5 0.02 -8.13 8.13 o
-3 10 5 0.65 -3.82 7.66 o
-2 10 5 0.70 -5.41 7.70 o
-1 10 5 9.34 11.02 8.74 o
-5 11 5 0.01 -10.21 10.21 o
-4 11 5 12.41 15.78 10.95 o
-3 11 5 0.34 -6.61 11.43 o
-2 11 5 0.78 6.74 10.19 o
-1 11 5 16.10 -2.08 15.50 o
-6 12 5 1.94 -14.35 14.35 o
-5 12 5 0.50 -8.63 12.14 o
0 0 6 1337.15 1521.99 109.88 o
0 1 6 171.02 164.23 5.54 o
-1 2 6 417.22 403.23 13.65 o
0 2 6 302.36 341.67 10.07 o
-1 3 6 314.02 354.24 10.84 o
0 3 6 743.72 767.56 29.96 o
-2 4 6 291.36 233.04 13.39 o
-1 4 6 198.62 232.01 7.11 o
0 4 6 109.02 118.15 7.70 o
-2 5 6 262.99 293.82 11.11 o
-1 5 6 369.23 316.56 13.22 o
0 5 6 130.79 103.46 8.22 o
-3 6 6 427.97 364.07 21.32 o
-2 6 6 193.04 207.40 10.50 o
-1 6 6 161.01 151.90 11.48 o
0 6 6 449.54 389.28 34.00 o
-3 7 6 100.81 92.82 5.06 o
-2 7 6 229.33 168.70 11.16 o
-1 7 6 101.56 84.27 7.39 o
0 7 6 44.80 44.97 13.06 o
-4 8 6 281.38 232.74 22.07 o
-3 8 6 100.10 72.94 8.82 o
-2 8 6 119.82 105.62 11.30 o
-1 8 6 234.80 245.80 19.43 o
0 8 6 36.92 20.52 12.98 o
-4 9 6 94.71 87.76 7.49 o
-3 9 6 207.37 184.93 13.36 o
-2 9 6 98.69 106.12 12.04 o
-1 9 6 68.60 42.29 11.02 o
0 9 6 180.15 195.41 25.95 o
-5 10 6 108.73 77.43 16.20 o
-4 10 6 73.58 78.46 17.01 o
-3 10 6 63.45 88.02 13.46 o
-1 2 7 0.51 -4.80 4.80 o
-1 3 7 4.36 3.80 4.02 o
-2 4 7 11.27 15.08 6.30 o
-1 4 7 0.78 -4.55 4.55 o
-2 5 7 0.25 -6.57 6.57 o
-1 5 7 2.83 -5.80 5.80 o
-3 6 7 1.03 -13.30 13.49 o
-2 6 7 0.01 -7.29 7.29 o
-1 6 7 1.30 -7.85 7.85 o
-3 7 7 0.02 -1.09 8.84 o
-2 7 7 7.88 -7.48 8.24 o
-1 7 7 2.15 1.08 8.52 o
-4 8 7 5.28 1.28 15.24 o
-3 8 7 0.18 -9.64 9.64 o
0 0 8 54.54 0.00 37.69 o
0 1 8 2.99 -0.57 14.95 o
-1 2 8 83.38 51.05 10.20 o
0 2 8 9.54 -0.09 12.48 o
-1 3 8 10.54 -6.11 8.63 o
0 3 8 26.19 17.99 13.98 o
-2 4 8 63.45 27.47 12.69 o
-1 4 8 4.94 -8.98 8.98 o