#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/32/2103228.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_2103228_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           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 96.835
_cell_angle_gamma                90.000
_cell_length_a                   5.0246
_cell_length_b                   13.0735
_cell_length_c                   20.8840
_exptl_crystal_F_000             784.00
_reflns_d_resolution_high        0.7494
_[local]_cod_data_source_file    na0127IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     145a
_shelx_refln_list_code           4
_shelx_F_calc_maximum            254.07
_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
0 0 -26 3998.92 3692.13 199.58 o
2 0 -26 6660.18 6754.63 449.56 o
-1 1 -26 2225.71 2009.75 80.76 o
1 1 -26 299.28 262.62 28.39 o
0 2 -26 1738.55 1570.62 60.81 o
-1 3 -26 3596.60 3244.41 125.31 o
1 3 -26 2288.31 2123.81 97.87 o
0 4 -26 334.45 287.61 28.01 o
-1 1 -25 2441.04 2308.41 77.00 o
1 1 -25 3264.26 3146.66 129.05 o
0 2 -25 1125.08 1093.26 45.00 o
2 2 -25 1211.01 1062.77 70.60 o
-1 3 -25 320.03 289.06 23.58 o
1 3 -25 190.18 165.08 24.49 o
0 4 -25 2336.23 2278.30 85.73 o
2 4 -25 3117.64 2640.68 200.95 o
-1 5 -25 1149.94 1058.25 49.11 o
1 5 -25 4012.27 3767.59 168.47 o
0 6 -25 20.38 4.26 17.45 o
-2 0 -24 1571.89 1911.71 136.03 o
0 0 -24 2735.41 2793.38 113.20 o
2 0 -24 1921.12 1951.90 152.29 o
-1 1 -24 1137.46 995.22 39.53 o
1 1 -24 1355.02 1260.83 48.10 o
3 1 -24 944.00 845.63 151.95 o
-2 2 -24 220.49 228.89 46.07 o
0 2 -24 1146.48 1005.44 38.26 o
2 2 -24 100.97 85.74 68.65 o
-1 3 -24 2524.26 2379.04 79.19 o
1 3 -24 5717.71 5370.50 188.22 o
3 3 -24 3251.31 2971.54 143.75 o
-2 4 -24 1613.05 1621.70 99.61 o
0 4 -24 3066.93 2917.02 127.39 o
2 4 -24 2121.08 1906.02 81.93 o
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1 5 -24 305.90 326.57 25.77 o
0 6 -24 4799.10 4923.08 189.04 o
2 6 -24 4664.84 4794.03 256.85 o
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1 7 -24 1374.15 1314.82 61.42 o
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1 1 -23 2781.85 2643.14 73.17 o
3 1 -23 4699.44 4638.73 198.70 o
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0 2 -23 4620.52 4479.17 115.76 o
2 2 -23 2542.12 2338.95 110.90 o
-1 3 -23 449.34 406.00 22.21 o
1 3 -23 616.48 602.37 28.73 o
3 3 -23 505.53 511.46 82.91 o
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0 4 -23 3561.27 3538.55 132.75 o
2 4 -23 3084.12 3006.40 133.67 o
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1 5 -23 2297.54 2286.83 138.46 o
3 5 -23 1010.37 964.67 73.36 o
-2 6 -23 192.83 153.86 19.80 o
0 6 -23 85.68 93.37 18.20 o
2 6 -23 20.65 33.67 21.93 o
-1 7 -23 3402.89 3265.14 108.84 o
1 7 -23 1665.92 1558.70 84.43 o
0 8 -23 2979.73 2889.42 111.22 o
-2 0 -22 8183.90 8712.63 491.28 o
0 0 -22 10849.67 10839.26 360.27 o
2 0 -22 7187.00 6613.29 363.58 o
4 0 -22 1156.90 951.12 107.26 o
-3 1 -22 1181.69 1104.98 73.49 o
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1 1 -22 2989.60 2867.58 78.65 o
3 1 -22 1610.17 1470.04 82.72 o
-2 2 -22 1600.35 1579.45 59.79 o
0 2 -22 785.58 725.84 25.52 o
2 2 -22 3223.03 3110.69 105.41 o
4 2 -22 317.75 229.14 45.79 o
-3 3 -22 1969.97 1891.53 93.74 o
-1 3 -22 5083.22 5097.23 152.23 o
1 3 -22 4642.06 4364.00 119.13 o
3 3 -22 1962.15 1900.63 100.13 o
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0 4 -22 301.79 288.70 20.22 o
2 4 -22 1250.93 1154.83 52.33 o
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1 5 -22 875.02 822.44 47.66 o
3 5 -22 472.87 437.77 47.57 o
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0 6 -22 2504.11 2563.69 81.26 o
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3 7 -22 501.73 423.76 66.65 o
0 8 -22 441.41 458.04 30.46 o
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1 1 -21 1647.84 1526.46 45.44 o
3 1 -21 721.60 709.83 51.00 o
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0 2 -21 5590.28 5469.02 164.77 o
2 2 -21 3911.21 3688.25 114.65 o
4 2 -21 2502.51 2463.35 261.21 o
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-1 3 -21 381.41 353.23 19.28 o
1 3 -21 284.26 259.27 19.52 o
3 3 -21 135.15 116.25 27.76 o
-2 4 -21 3204.74 3172.75 149.19 o
0 4 -21 3825.16 3842.51 108.75 o
2 4 -21 1697.76 1702.17 61.62 o
4 4 -21 2288.04 2197.98 207.42 o
-3 5 -21 993.90 949.60 56.42 o
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1 5 -21 6850.56 6889.41 296.56 o
3 5 -21 6032.34 5748.06 244.76 o
-2 6 -21 172.20 146.99 16.21 o
0 6 -21 31.88 39.88 12.68 o
2 6 -21 376.09 323.22 44.28 o
-1 7 -21 2967.31 2922.20 120.60 o
1 7 -21 3642.73 3537.36 132.69 o
3 7 -21 4027.16 3894.01 180.73 o
-2 8 -21 2821.62 2770.70 129.28 o
0 8 -21 1368.07 1462.45 68.24 o
2 8 -21 2614.36 2563.26 126.39 o
-1 9 -21 599.95 562.14 32.49 o
1 9 -21 51.41 35.54 24.16 o
0 10 -21 1751.07 1809.37 87.79 o
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0 0 -20 4208.29 3976.40 221.80 o
2 0 -20 4291.88 4134.10 158.88 o
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1 1 -20 1899.28 1857.05 47.22 o
3 1 -20 1126.44 1025.82 61.28 o
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-2 2 -20 238.06 209.50 13.47 o
0 2 -20 117.69 124.27 13.63 o
2 2 -20 2648.15 2393.98 75.98 o
4 2 -20 960.49 911.22 62.97 o
-3 3 -20 2187.27 2244.14 91.75 o
-1 3 -20 2971.23 2958.83 85.62 o
1 3 -20 8179.82 7885.85 169.20 o
3 3 -20 4782.65 4355.05 172.82 o
-2 4 -20 2709.76 2647.21 136.94 o
0 4 -20 2022.31 2000.61 81.18 o
2 4 -20 2701.48 2531.99 96.43 o
4 4 -20 454.05 469.23 75.82 o
-3 5 -20 468.54 443.41 44.17 o
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1 5 -20 1004.15 992.42 41.02 o
3 5 -20 524.72 493.43 43.50 o
-2 6 -20 5390.97 5346.94 271.06 o
0 6 -20 7675.06 8285.91 351.97 o
2 6 -20 5576.73 5371.05 408.17 o
4 6 -20 1708.51 1390.77 84.00 o
-3 7 -20 804.41 865.52 63.09 o
-1 7 -20 870.40 829.01 43.57 o
1 7 -20 1433.50 1308.73 104.73 o
3 7 -20 1599.27 1501.71 81.52 o
-2 8 -20 1466.29 1395.90 113.00 o
0 8 -20 2460.99 2570.37 111.80 o
2 8 -20 1965.61 1858.06 167.41 o
-1 9 -20 3576.36 3539.51 167.13 o
1 9 -20 4730.02 4500.00 384.02 o
3 9 -20 1095.32 858.32 75.75 o
0 10 -20 376.05 375.21 46.38 o
2 10 -20 939.12 917.35 164.30 o
1 11 -20 1048.35 1079.16 185.15 o
-3 1 -19 2180.16 2270.99 72.76 o
-1 1 -19 6139.12 6059.53 157.99 o
1 1 -19 10907.42 10610.59 230.08 o
3 1 -19 5660.84 5599.80 195.43 o
-4 2 -19 1068.14 1008.35 61.82 o
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0 2 -19 7605.40 7448.60 268.70 o
2 2 -19 9040.81 8669.84 225.99 o
4 2 -19 2322.83 2258.28 110.60 o
-3 3 -19 265.03 239.51 27.94 o
-1 3 -19 84.96 70.75 9.69 o
1 3 -19 75.04 65.86 16.63 o
3 3 -19 943.52 851.24 58.18 o
-4 4 -19 1706.96 1556.41 90.66 o
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0 6 -19 44.44 43.64 11.39 o
2 6 -19 0.50 24.31 20.58 o
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-3 7 -19 2390.14 2256.49 169.97 o
-1 7 -19 2751.23 2687.07 110.25 o
1 7 -19 2870.17 2833.06 280.90 o
3 7 -19 1308.19 1280.70 68.57 o
-2 8 -19 2039.57 1949.67 93.21 o
0 8 -19 7099.33 7216.79 579.37 o
2 8 -19 1981.06 1970.17 97.29 o
-1 9 -19 846.97 859.19 48.58 o
1 9 -19 1709.48 1506.11 226.94 o
3 9 -19 393.37 356.67 42.67 o
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0 10 -19 1576.87 1627.56 143.13 o
2 10 -19 1304.44 1264.31 168.49 o
-1 11 -19 2369.08 2438.76 158.46 o
1 11 -19 2955.63 2915.75 395.41 o
0 12 -19 341.80 353.94 39.60 o
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1 7 -18 648.63 569.18 39.33 o
3 7 -18 967.17 817.89 108.77 o
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1 11 -18 362.77 325.53 37.72 o
0 12 -18 2862.72 2832.96 179.27 o
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1 1 -17 6626.38 6313.99 126.71 o
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0 2 -17 6440.15 6413.33 263.49 o
2 2 -17 3478.90 3335.71 77.93 o
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0 8 -17 6262.13 6333.05 455.04 o
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