#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:59:48 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180892 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/32/2103230.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_2103230_Fobs
loop_
_publ_author_name
'Kelly, Craig J.'
'Skakle, Janet M. S.'
'Wardell, James L.'
'Wardell, Solange M. S. V.'
'Low, John N.'
'Glidewell, Christopher'
_publ_section_title
;
 Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen
 bonds, I···O interactions and aromatic
 \p···\p stacking interactions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              94
_journal_page_last               108
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.803
_cell_angle_beta                 75.830
_cell_angle_gamma                83.578
_cell_length_a                   7.6482
_cell_length_b                   8.4274
_cell_length_c                   10.8790
_exptl_crystal_F_000             392.00
_reflns_d_resolution_high        0.7698
_cod_data_source_file            na0127IVsup5.hkl
_cod_data_source_block           IV
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     jsh4
_shelx_refln_list_code           4
_shelx_f_calc_maximum            158.29
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
2 0 0 11190.29 10394.28 511.48 o
3 0 0 765.89 889.22 32.31 o
4 0 0 1378.07 1199.89 44.10 o
5 0 0 430.30 453.70 24.66 o
6 0 0 925.59 869.57 53.12 o
7 0 0 336.62 352.27 19.92 o
8 0 0 21.28 24.39 13.55 o
9 0 0 191.70 179.43 51.96 o
-9 1 0 148.15 169.02 29.37 o
-8 1 0 514.74 485.54 31.49 o
-7 1 0 605.58 614.08 26.00 o
-6 1 0 1581.97 1568.57 63.54 o
-5 1 0 1438.73 1528.78 55.02 o
-4 1 0 3168.27 3243.44 126.54 o
-3 1 0 12096.77 12328.09 288.19 o
-2 1 0 628.97 574.86 23.71 o
-1 1 0 6215.23 5871.45 170.94 o
1 1 0 1084.81 924.27 48.64 o
2 1 0 1431.85 1322.21 58.97 o
3 1 0 4062.33 3771.46 94.06 o
4 1 0 3889.48 3962.31 212.81 o
5 1 0 77.72 75.32 7.32 o
6 1 0 370.96 360.59 18.09 o
7 1 0 161.73 164.90 19.87 o
8 1 0 821.70 825.83 49.72 o
9 1 0 16.62 6.91 17.58 o
-9 2 0 310.61 290.29 273.08 o
-8 2 0 166.44 150.58 19.36 o
-7 2 0 131.94 149.86 13.90 o
-6 2 0 564.47 554.71 23.15 o
-5 2 0 369.79 407.70 24.91 o
-4 2 0 1726.92 1806.15 43.11 o
-3 2 0 3.19 5.07 2.44 o
-2 2 0 5447.53 5631.44 140.61 o
-1 2 0 59.23 62.79 3.86 o
0 2 0 13005.20 11643.95 209.95 o
1 2 0 4806.16 3820.94 174.78 o
2 2 0 90.81 60.56 5.12 o
3 2 0 1208.26 1077.34 47.58 o
4 2 0 3239.45 3093.56 133.15 o
5 2 0 3577.12 3809.21 201.90 o
6 2 0 1385.99 1419.08 46.47 o
7 2 0 2183.67 2224.02 143.07 o
8 2 0 271.06 244.21 22.59 o
9 2 0 486.87 434.01 52.11 o
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-4 3 0 21.74 18.11 3.07 o
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-2 3 0 192.15 199.81 6.30 o
-1 3 0 5408.70 5267.94 253.89 o
0 3 0 132.39 124.69 3.89 o
1 3 0 4900.54 3818.26 172.90 o
2 3 0 2659.15 2442.31 128.52 o
3 3 0 4055.31 3633.33 151.15 o
4 3 0 3269.34 3104.24 132.88 o
5 3 0 1289.88 1205.05 83.10 o
6 3 0 621.06 662.36 27.07 o
7 3 0 997.82 997.08 45.72 o
8 3 0 109.27 107.67 50.24 o
-8 4 0 638.76 636.31 76.39 o
-7 4 0 378.53 342.82 30.84 o
-6 4 0 485.48 538.86 22.41 o
-5 4 0 1971.90 1955.57 80.39 o
-4 4 0 2107.64 2109.75 76.95 o
-3 4 0 272.83 255.56 7.82 o
-2 4 0 1830.33 1761.42 69.58 o
-1 4 0 1097.18 1288.17 61.96 o
0 4 0 1241.11 1092.19 24.74 o
1 4 0 1788.29 1662.47 90.51 o
2 4 0 1354.00 1249.11 57.48 o
3 4 0 1201.49 1123.90 26.89 o
4 4 0 830.39 775.01 31.21 o
5 4 0 2049.31 2125.09 119.44 o
6 4 0 52.79 50.93 9.60 o
7 4 0 950.95 926.33 42.83 o
8 4 0 103.04 98.82 21.72 o
9 4 0 697.22 710.66 59.49 o
-8 5 0 206.03 188.99 27.68 o
-7 5 0 97.92 95.32 18.22 o
-6 5 0 0.40 6.49 6.58 o
-5 5 0 1298.58 1342.58 40.12 o
-4 5 0 1077.11 1179.82 38.77 o
-3 5 0 812.05 865.13 53.55 o
-2 5 0 525.63 534.30 26.65 o
-1 5 0 4774.93 4651.79 198.44 o
0 5 0 2152.03 1974.41 76.84 o
1 5 0 2383.86 2250.05 100.04 o
2 5 0 1503.01 1333.22 82.04 o
3 5 0 589.85 585.27 38.84 o
4 5 0 2085.45 2143.90 96.21 o
5 5 0 827.38 893.33 50.60 o
6 5 0 1072.58 1221.54 72.23 o
7 5 0 322.52 307.42 40.48 o
8 5 0 274.09 348.50 38.12 o
-7 6 0 0.18 2.51 11.98 o
-6 6 0 252.55 214.84 18.79 o
-5 6 0 21.08 13.22 4.79 o
-4 6 0 1184.43 1251.25 40.20 o
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-1 6 0 427.86 383.49 33.63 o
0 6 0 2892.91 2831.62 121.99 o
1 6 0 32.64 35.93 3.74 o
2 6 0 2525.60 2468.90 131.84 o
3 6 0 758.04 747.90 24.87 o
4 6 0 723.02 688.07 34.78 o
5 6 0 268.64 296.49 18.31 o
6 6 0 3.68 -10.48 14.01 o
7 6 0 76.95 101.90 36.55 o
8 6 0 52.88 48.64 35.43 o
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-4 7 0 4.98 5.07 2.19 o
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-2 7 0 276.59 258.96 9.19 o
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0 7 0 512.01 522.91 21.92 o
1 7 0 2.83 4.50 3.78 o
2 7 0 1058.55 1064.10 38.68 o
3 7 0 15.37 19.82 5.19 o
4 7 0 1333.24 1407.44 52.91 o
5 7 0 3.32 -2.22 16.62 o
6 7 0 1385.45 1495.95 91.85 o
7 7 0 33.99 74.94 23.62 o
8 7 0 706.73 738.51 78.86 o
-5 8 0 63.90 50.58 24.84 o
-4 8 0 408.84 334.58 50.05 o
-3 8 0 598.67 711.06 79.38 o
-2 8 0 454.77 462.34 19.09 o
-1 8 0 314.77 324.42 14.96 o
0 8 0 474.30 469.95 18.30 o
1 8 0 1259.66 1248.17 43.76 o
2 8 0 462.08 456.75 24.28 o
3 8 0 2106.23 2050.86 78.15 o
4 8 0 263.10 269.39 19.17 o
5 8 0 421.48 446.46 42.04 o
6 8 0 136.58 111.61 18.60 o
7 8 0 105.32 131.60 27.35 o
-4 9 0 0.15 1.80 37.26 o
-3 9 0 550.55 681.13 77.21 o
-1 9 0 260.03 229.18 20.92 o
0 9 0 258.34 251.35 13.95 o
1 9 0 19.09 24.33 6.83 o
2 9 0 115.34 122.21 12.85 o
3 9 0 58.04 55.35 11.40 o
4 9 0 293.92 234.65 27.65 o
5 9 0 1.19 -14.84 14.84 o
6 9 0 287.26 262.49 36.87 o
0 10 0 60.54 48.22 12.21 o
1 10 0 441.89 465.00 37.79 o
2 10 0 9.23 22.83 18.10 o
3 10 0 288.52 298.28 33.12 o
4 10 0 0.21 -10.11 17.58 o
-4 -10 1 120.68 135.35 25.67 o
-3 -10 1 555.57 500.24 45.58 o
-2 -10 1 255.68 269.03 40.64 o
-1 -10 1 208.41 178.90 27.31 o
0 -10 1 296.34 321.14 27.80 o
1 -10 1 172.03 196.84 18.40 o
-6 -9 1 431.71 487.13 59.10 o
-5 -9 1 0.34 -17.43 17.43 o
-4 -9 1 271.60 277.80 24.80 o
-3 -9 1 83.36 73.70 13.11 o
-2 -9 1 704.62 680.11 26.01 o
-1 -9 1 331.84 298.53 17.32 o
0 -9 1 102.16 90.69 9.71 o
1 -9 1 158.25 149.04 10.79 o
2 -9 1 45.06 30.27 7.44 o
-7 -8 1 287.96 306.60 41.30 o
-6 -8 1 30.47 29.39 19.52 o
-5 -8 1 277.77 309.94 27.57 o
-4 -8 1 441.11 449.19 24.00 o
-3 -8 1 70.02 56.06 8.90 o
-2 -8 1 624.71 628.47 23.41 o
-1 -8 1 58.17 51.15 6.12 o
0 -8 1 1728.13 1784.19 57.09 o
1 -8 1 30.89 26.44 9.54 o
2 -8 1 2468.02 2480.85 125.92 o
3 -8 1 65.56 42.79 7.14 o
4 -8 1 552.35 541.20 32.52 o
5 -8 1 35.61 44.82 26.56 o
-7 -7 1 371.95 505.09 62.70 o
-6 -7 1 453.76 491.67 50.99 o
-5 -7 1 1323.64 1500.16 77.85 o
-4 -7 1 1187.72 1245.69 79.49 o
-3 -7 1 1605.84 1646.96 87.92 o
-2 -7 1 1085.00 1069.60 36.97 o
-1 -7 1 2006.37 2032.85 60.76 o
0 -7 1 467.89 468.53 14.48 o
1 -7 1 696.77 745.88 26.03 o
2 -7 1 395.71 405.61 13.99 o
3 -7 1 516.10 581.00 20.93 o
4 -7 1 20.38 10.12 5.82 o
5 -7 1 174.44 160.58 12.24 o
6 -7 1 40.61 25.65 9.97 o
-8 -6 1 28.51 7.07 25.79 o
-7 -6 1 720.91 862.88 56.93 o
-6 -6 1 246.73 274.64 52.41 o
-5 -6 1 760.52 759.17 48.21 o
-4 -6 1 811.13 861.92 36.75 o
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-2 -6 1 114.83 99.14 6.86 o
-1 -6 1 331.61 326.57 11.90 o
0 -6 1 1431.31 1433.46 40.05 o
1 -6 1 171.07 151.21 7.74 o
2 -6 1 1292.33 1376.23 40.17 o
3 -6 1 451.41 445.19 16.75 o
4 -6 1 858.03 955.76 28.12 o
5 -6 1 677.49 660.77 27.55 o
6 -6 1 247.44 243.23 16.00 o
7 -6 1 337.22 278.98 54.17 o
-8 -5 1 27.34 0.33 18.32 o
-7 -5 1 558.87 641.85 44.78 o
-6 -5 1 421.51 435.63 24.81 o
-5 -5 1 1103.90 1186.49 52.63 o
-4 -5 1 858.54 904.34 42.14 o
-3 -5 1 3257.88 3373.17 172.80 o
-2 -5 1 94.14 96.16 7.71 o
-1 -5 1 5414.32 5244.35 166.17 o
0 -5 1 33.95 41.70 5.17 o
1 -5 1 2895.00 2930.67 148.74 o
2 -5 1 71.71 71.74 4.28 o
3 -5 1 3092.14 3347.42 71.03 o
4 -5 1 1507.77 1600.63 46.12 o
5 -5 1 428.12 485.61 17.59 o
6 -5 1 316.69 279.31 14.42 o
7 -5 1 585.88 528.11 47.55 o
8 -5 1 95.57 106.22 19.93 o
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1 -4 1 675.79 727.57 18.58 o
2 -4 1 3224.74 3508.37 78.52 o
3 -4 1 35.48 43.59 4.34 o
4 -4 1 511.84 533.65 25.21 o
5 -4 1 4.97 9.39 4.11 o
6 -4 1 4.48 -0.81 6.01 o
7 -4 1 117.41 120.67 13.28 o
8 -4 1 32.70 -2.77 22.44 o
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0 -3 1 1442.66 1515.24 50.44 o
1 -3 1 1691.56 1611.15 52.68 o
2 -3 1 1235.14 1255.73 24.52 o
3 -3 1 3672.49 3767.75 136.65 o
4 -3 1 2507.79 2656.86 76.81 o
5 -3 1 301.01 308.76 13.26 o
6 -3 1 1061.19 1094.45 35.28 o
7 -3 1 1050.19 1033.63 38.17 o
8 -3 1 728.81 875.11 48.09 o
9 -3 1 201.60 170.96 35.01 o
-9 -2 1 123.17 108.39 25.03 o
-8 -2 1 472.01 457.34 44.15 o
-7 -2 1 13.94 15.69 8.81 o
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-5 -2 1 138.74 133.58 9.56 o
-4 -2 1 2877.20 2442.89 89.37 o
-3 -2 1 93.38 84.91 8.05 o
-2 -2 1 6503.76 5582.77 191.57 o
-1 -2 1 3398.95 3221.71 159.87 o
0 -2 1 25054.15 20880.57 743.71 o
1 -2 1 782.80 722.83 17.87 o
2 -2 1 7284.31 7121.28 165.44 o
3 -2 1 122.47 96.60 6.04 o
4 -2 1 1468.44 1393.09 32.82 o
5 -2 1 900.22 931.46 28.47 o
6 -2 1 1626.60 1635.61 58.93 o
7 -2 1 392.50 405.67 21.51 o
8 -2 1 25.91 15.54 11.71 o
9 -2 1 56.82 28.11 17.20 o
-9 -1 1 324.49 243.09 52.33 o
-8 -1 1 263.22 251.78 25.13 o
-7 -1 1 1007.21 1062.01 55.73 o
-6 -1 1 1536.43 1569.28 93.23 o
-5 -1 1 4008.03 3855.34 215.57 o
-4 -1 1 356.41 330.63 21.13 o
-3 -1 1 4424.13 4003.68 219.25 o
-2 -1 1 574.83 490.96 24.39 o
-1 -1 1 12182.83 10739.65 461.54 o
0 -1 1 478.35 418.47 32.54 o
1 -1 1 953.27 862.59 28.03 o
2 -1 1 557.07 627.94 17.87 o
3 -1 1 1282.94 1256.19 32.07 o
4 -1 1 2887.51 3009.05 106.66 o
5 -1 1 158.89 155.47 12.67 o
6 -1 1 891.99 952.37 32.01 o
7 -1 1 52.80 55.01 11.45 o
8 -1 1 763.89 748.22 51.19 o
9 -1 1 7.11 -3.41 17.02 o
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-8 0 1 211.45 168.96 20.63 o
-7 0 1 26.68 15.56 9.18 o
-6 0 1 1014.61 1022.97 44.93 o
-5 0 1 721.73 728.20 35.31 o
-4 0 1 2985.79 2734.54 142.66 o
-3 0 1 128.59 115.21 6.26 o
-2 0 1 3175.56 2576.33 91.11 o
-1 0 1 7438.30 6529.90 232.64 o
1 0 1 2600.72 2179.99 333.90 o
2 0 1 1853.43 1889.87 57.80 o
3 0 1 8025.16 7964.91 279.97 o
4 0 1 1967.13 2045.59 72.38 o
5 0 1 2967.58 3102.66 121.35 o
6 0 1 1780.83 1834.02 61.64 o
7 0 1 1900.51 1925.77 72.11 o
8 0 1 34.37 25.33 13.46 o
9 0 1 573.83 552.67 81.14 o
-9 1 1 338.79 346.99 86.75 o
-8 1 1 4.85 7.31 10.20 o
-7 1 1 1765.39 1792.52 74.64 o
-6 1 1 60.83 55.20 7.54 o
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-4 1 1 2440.83 2550.48 68.11 o
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-2 1 1 117.63 113.72 4.31 o
0 1 1 4.58 6.61 0.53 o
1 1 1 4811.57 4753.06 171.98 o
2 1 1 424.58 456.05 15.66 o
3 1 1 4189.80 4185.36 157.63 o
4 1 1 1280.67 1311.73 57.06 o
5 1 1 607.00 600.07 55.48 o
6 1 1 1767.30 1770.17 81.74 o
7 1 1 65.98 58.56 9.83 o
8 1 1 705.12 727.54 56.89 o
9 1 1 2.55 -4.83 15.49 o
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-1 2 1 1062.57 1326.57 56.11 o
0 2 1 1763.39 608.19 403.50 o
1 2 1 319.96 315.81 11.46 o
2 2 1 9102.60 8925.98 321.02 o
3 2 1 5260.82 5245.09 233.54 o
4 2 1 158.63 171.00 9.59 o
5 2 1 1887.75 1838.82 79.95 o
6 2 1 19.75 20.49 7.11 o
7 2 1 1761.66 1833.92 68.92 o
8 2 1 370.12 296.59 45.05 o
9 2 1 590.42 620.27 122.55 o
-7 3 1 349.01 340.90 21.23 o
-6 3 1 2.40 0.43 6.24 o
-5 3 1 1000.49 989.72 32.89 o
-4 3 1 581.91 610.47 19.26 o
-3 3 1 956.96 922.59 49.77 o
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-1 3 1 5492.37 6019.64 291.71 o
0 3 1 7353.54 6484.44 477.92 o
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2 3 1 4276.22 3820.51 146.38 o
3 3 1 476.87 398.91 16.38 o
4 3 1 6215.59 5888.44 238.24 o
5 3 1 210.32 203.11 10.81 o
6 3 1 3751.76 3851.48 163.03 o
7 3 1 229.63 196.64 15.36 o
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9 3 1 3.91 -16.81 16.81 o
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1 4 1 209.85 184.72 10.61 o
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3 4 1 5640.85 5430.19 165.65 o
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0 5 1 2187.43 2275.94 76.02 o
1 5 1 227.40 223.96 8.96 o
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3 5 1 99.52 105.92 12.69 o
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5 5 1 20.75 21.49 8.78 o
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7 5 1 212.58 212.36 24.03 o
8 5 1 1243.48 1420.32 105.74 o
9 5 1 128.23 143.67 31.02 o
-7 6 1 1.79 -18.55 27.91 o
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-5 6 1 413.41 367.28 19.89 o
-4 6 1 148.38 146.71 5.84 o
-3 6 1 621.50 721.64 38.46 o
-2 6 1 2978.40 3376.90 153.60 o
-1 6 1 1828.87 2047.16 65.87 o
0 6 1 1068.54 1063.86 73.17 o
1 6 1 2247.54 2236.11 54.35 o
2 6 1 223.19 207.04 8.39 o
3 6 1 4799.81 4692.27 194.33 o
4 6 1 106.28 94.82 8.94 o
5 6 1 1290.43 1356.71 46.18 o
6 6 1 2.01 1.14 9.16 o
7 6 1 502.17 494.65 46.01 o
8 6 1 157.82 127.30 42.20 o
-6 7 1 5.11 -9.35 25.21 o
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-1 7 1 972.70 1004.98 39.42 o
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