#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211643.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_2211643_Fobs
loop_
_publ_author_name
'Kishbaugh, Tara'
'Pelkey, Erin T.'
'Gribble, Gordon W.'
'Jasinski, Jerry P.'
_publ_section_title
;
 6-Nitro-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           TK2100
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5760
_journal_page_last               o5762
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             06-11-05
_audit_creation_method           CRYSTALS
_cell_angle_alpha                81.200(10)
_cell_angle_beta                 91.080(8)
_cell_angle_gamma                109.782(10)
_cell_length_a                   7.8846(10)
_cell_length_b                   7.9971(16)
_cell_length_c                   11.5181(8)
_[local]_cod_data_source_file    tk2100IIsup2.hkl
_[local]_cod_data_source_block   II
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
1 0 0 567.26 0.00 10.62 x
2 0 0 7622.79 7399.58 40.41 o
3 0 0 114.30 133.58 10.83 o
4 0 0 5135.73 4904.25 49.27 o
5 0 0 401.67 361.42 23.70 o
6 0 0 120.95 119.45 11.97 o
7 0 0 296.94 313.11 26.68 o
8 0 0 76.34 87.58 24.88 o
9 0 0 55.50 38.69 35.37 <
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-8 1 0 39.80 37.95 30.04 <
-7 1 0 49.72 49.34 12.23 o
-6 1 0 32.31 17.59 10.50 o
-5 1 0 1021.52 1154.59 29.36 o
-4 1 0 403.91 423.30 20.04 o
-3 1 0 4679.44 4264.86 39.11 o
-2 1 0 3067.25 2853.32 26.56 o
-1 1 0 22672.64 0.00 50.81 x
0 1 0 13580.08 0.00 36.93 x
1 1 0 83.61 57.45 7.64 o
2 1 0 -34.21 16.10 12.77 <
3 1 0 4786.22 4493.98 44.01 o
4 1 0 11.99 0.01 16.07 <
5 1 0 1925.43 2014.92 41.75 o
6 1 0 16.85 24.28 24.29 <
7 1 0 32.55 53.13 29.63 <
8 1 0 78.40 82.64 17.16 o
9 1 0 170.89 174.82 20.11 o
-10 2 0 176.14 174.25 20.07 o
-9 2 0 107.69 88.56 17.34 o
-8 2 0 29.31 16.87 15.78 <
-7 2 0 110.73 117.96 12.48 o
-6 2 0 33.55 31.52 20.15 <
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-4 2 0 4220.38 4132.50 43.99 o
-3 2 0 4.17 0.03 12.48 <
-2 2 0 1511.00 1316.65 22.00 o
-1 2 0 3263.49 2973.53 26.90 o
0 2 0 26797.57 27403.77 73.46 o
1 2 0 1937.26 1906.92 25.60 o
2 2 0 129.67 98.80 10.41 o
3 2 0 343.31 348.55 19.54 o
4 2 0 1283.70 1280.21 33.16 o
5 2 0 199.61 240.13 19.31 o
6 2 0 33.31 29.69 24.23 <
7 2 0 39.73 40.24 31.28 <
8 2 0 204.02 177.45 19.44 o
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-5 3 0 -20.02 3.87 16.73 <
-4 3 0 286.63 248.51 18.19 o
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0 3 0 1901.16 2206.68 27.25 o
1 3 0 13.91 2.03 13.09 <
2 3 0 104.49 95.29 9.31 o
3 3 0 1.55 29.22 18.34 <
4 3 0 24.83 19.90 10.76 <
5 3 0 1161.17 1224.33 42.11 o
6 3 0 37.53 16.31 27.59 <
7 3 0 -34.70 7.55 32.99 <
8 3 0 2.37 15.51 38.95 <
-10 4 0 97.00 82.91 18.74 o
-9 4 0 121.63 99.93 17.00 o
-8 4 0 130.44 136.18 14.45 o
-7 4 0 35.71 30.19 12.09 o
-6 4 0 74.81 82.99 10.89 o
-5 4 0 815.48 796.90 28.92 o
-4 4 0 2102.75 1989.22 36.69 o
-3 4 0 3510.36 3500.21 42.02 o
-2 4 0 16.55 1.83 15.73 <
-1 4 0 278.97 254.70 19.06 o
0 4 0 6.37 22.05 15.92 <
1 4 0 125.12 146.73 12.34 o
2 4 0 1.34 1.58 17.07 <
3 4 0 121.92 125.70 11.38 o
4 4 0 1601.62 1590.86 45.56 o
5 4 0 -17.01 17.07 29.23 <
6 4 0 36.18 2.00 30.91 <
7 4 0 -42.73 12.38 36.65 <
-10 5 0 359.98 301.35 30.48 o
-9 5 0 37.26 30.30 31.14 <
-8 5 0 33.68 63.91 31.69 <
-7 5 0 393.57 442.99 32.29 o
-6 5 0 240.79 204.50 18.90 o
-5 5 0 4.97 26.01 20.54 <
-4 5 0 1037.76 916.50 31.68 o
-3 5 0 2906.43 2842.77 43.91 o
-2 5 0 112.74 104.36 10.11 o
-1 5 0 173.81 161.38 14.12 o
0 5 0 3852.58 3672.62 50.74 o
1 5 0 85.04 89.71 10.37 o
2 5 0 27.57 23.27 22.00 <
3 5 0 504.91 551.48 35.14 o
4 5 0 150.67 178.48 16.38 o
5 5 0 16.42 10.36 32.46 <
6 5 0 107.24 114.65 18.82 o
-9 6 0 9.23 16.92 30.91 <
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-7 6 0 -15.13 2.91 28.15 <
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-4 6 0 75.25 78.32 11.55 o
-3 6 0 276.05 293.02 25.84 o
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0 6 0 154.16 185.33 14.44 o
1 6 0 61.67 49.35 12.00 o
2 6 0 238.56 217.05 21.57 o
3 6 0 615.98 632.95 41.67 o
4 6 0 5.61 2.14 33.50 <
5 6 0 136.54 130.55 19.60 o
-9 7 0 77.25 26.26 17.32 o
-8 7 0 -34.43 19.45 34.39 <
-7 7 0 967.25 1036.20 49.52 o
-6 7 0 420.58 385.36 34.44 o
-5 7 0 17.72 38.23 27.91 <
-4 7 0 129.59 139.39 13.82 o
-3 7 0 1298.21 1281.43 43.05 o
-2 7 0 499.82 503.70 32.89 o
-1 7 0 170.85 197.44 15.77 o
0 7 0 22.69 50.94 27.14 <
1 7 0 17.82 5.56 12.98 <
2 7 0 38.61 12.53 29.47 <
3 7 0 -11.07 0.13 31.96 <
4 7 0 -63.28 3.32 34.50 <
-8 8 0 57.88 44.40 34.83 <
-7 8 0 142.14 130.75 17.67 o
-6 8 0 135.98 88.64 15.53 o
-5 8 0 319.40 371.18 24.30 o
-4 8 0 158.95 167.41 15.51 o
-3 8 0 117.07 140.62 15.18 o
-2 8 0 355.72 285.35 32.82 o
-1 8 0 164.18 151.80 15.46 o
0 8 0 19.17 34.56 28.77 <
1 8 0 -8.45 27.51 31.67 <
2 8 0 134.97 142.85 18.12 o
3 8 0 -13.16 6.52 35.43 <
-7 9 0 279.09 210.96 27.79 o
-6 9 0 57.97 80.09 33.38 <
-5 9 0 -26.96 0.00 30.09 <
-4 9 0 69.58 26.97 15.35 o
-3 9 0 393.46 347.72 38.57 o
-2 9 0 169.50 171.70 17.62 o
-1 9 0 6.55 6.50 32.12 <
0 9 0 1.63 15.52 32.22 <
1 9 0 -29.93 39.24 37.08 <
-5 10 0 48.33 29.55 17.60 <
-4 10 0 79.67 80.38 18.45 o
-3 10 0 2.43 15.79 35.33 <
-2 10 0 119.36 111.56 18.33 o
2 -10 1 -20.47 15.42 37.64 <
3 -10 1 180.19 123.99 19.96 o
4 -10 1 37.56 29.26 20.77 <
5 -10 1 19.86 2.61 32.66 <
-1 -9 1 -52.41 11.62 37.02 <
0 -9 1 -66.23 15.05 34.74 <
1 -9 1 153.56 102.57 17.29 o
2 -9 1 162.59 160.99 18.41 o
3 -9 1 49.63 32.38 33.36 <
4 -9 1 110.44 143.56 17.40 o
5 -9 1 43.89 56.15 33.92 <
6 -9 1 112.18 143.55 17.58 o
7 -9 1 -0.85 33.73 63.85 <
-3 -8 1 51.03 70.78 38.73 <
-2 -8 1 52.79 37.07 33.49 <
-1 -8 1 72.65 70.68 16.40 o
0 -8 1 147.08 141.40 16.87 o
1 -8 1 497.24 511.78 38.88 o
2 -8 1 -15.50 0.30 28.31 <
3 -8 1 349.39 394.27 24.99 o
4 -8 1 313.58 273.88 24.64 o
5 -8 1 51.26 25.37 28.89 <
6 -8 1 11.77 9.31 30.75 <
7 -8 1 149.54 95.84 16.82 o
8 -8 1 8.57 0.23 32.21 <
-4 -7 1 23.77 4.65 32.98 <
-3 -7 1 21.60 79.77 32.64 <
-2 -7 1 8.46 5.94 27.78 <
-1 -7 1 -23.22 22.84 26.47 <
0 -7 1 18.11 6.83 24.49 <
1 -7 1 211.02 204.56 20.27 o
2 -7 1 254.97 260.31 20.36 o
3 -7 1 525.04 450.97 32.38 o
4 -7 1 555.49 590.11 32.95 o
5 -7 1 659.78 596.14 36.33 o
6 -7 1 290.67 356.48 23.78 o
7 -7 1 -31.96 0.06 31.68 <
8 -7 1 353.36 337.32 27.46 o
9 -7 1 245.42 223.51 24.15 o
-5 -6 1 117.78 112.96 18.11 o
-4 -6 1 51.15 54.54 30.80 <
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-2 -6 1 32.21 40.44 17.88 <
-1 -6 1 769.62 691.95 34.32 o
0 -6 1 492.66 498.16 30.54 o
1 -6 1 570.86 575.73 30.53 o
2 -6 1 26.08 30.60 22.90 <
3 -6 1 716.39 785.95 31.85 o
4 -6 1 622.38 669.31 31.45 o
5 -6 1 766.74 891.12 35.63 o
6 -6 1 4.24 14.54 26.10 <
7 -6 1 219.99 190.26 21.80 o
8 -6 1 194.38 148.26 17.44 o
9 -6 1 4.58 21.69 33.43 <
-6 -5 1 64.18 28.23 34.62 <
-5 -5 1 134.81 127.12 16.92 o
-4 -5 1 261.09 272.10 23.36 o
-3 -5 1 132.25 116.77 13.75 o
-2 -5 1 654.24 710.54 31.58 o
-1 -5 1 35.55 36.53 20.50 <
0 -5 1 840.94 758.12 30.00 o
1 -5 1 179.10 171.14 14.72 o
2 -5 1 2083.73 1831.28 38.15 o
3 -5 1 217.16 284.22 15.77 o
4 -5 1 -24.66 0.77 18.94 <
5 -5 1 130.63 133.29 11.20 o
6 -5 1 185.20 193.16 18.51 o
7 -5 1 -21.60 2.21 24.85 <
8 -5 1 395.00 424.47 37.61 o
9 -5 1 26.44 31.36 33.55 <
10 -5 1 45.58 39.65 36.94 <
-7 -4 1 32.79 21.31 36.52 <
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-5 -4 1 4.98 20.01 27.51 <
-4 -4 1 349.88 415.44 32.45 o
-3 -4 1 313.98 283.77 25.80 o
-2 -4 1 371.00 399.69 23.74 o
-1 -4 1 1168.25 1121.25 30.42 o
0 -4 1 107.60 80.20 9.17 o
1 -4 1 10606.46 9917.63 68.22 o
2 -4 1 1173.66 1049.31 27.52 o
3 -4 1 -21.32 1.86 15.68 <
4 -4 1 107.18 97.13 8.93 o
5 -4 1 1345.32 1338.00 35.18 o
6 -4 1 -50.51 1.20 21.85 <
7 -4 1 150.86 142.17 13.49 o
8 -4 1 561.67 548.11 37.57 o
9 -4 1 61.37 25.48 31.37 <
10 -4 1 -34.31 24.88 38.16 <
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1 -3 1 13640.38 12869.97 65.61 o
2 -3 1 2427.76 2046.13 31.02 o
3 -3 1 9.76 7.14 13.91 <
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5 -3 1 62.52 59.00 9.04 o
6 -3 1 32.54 33.16 20.38 <
7 -3 1 33.25 50.66 24.60 <
8 -3 1 51.16 50.51 26.92 <
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10 -3 1 110.19 85.09 17.94 o
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0 -2 1 14597.27 14256.27 57.51 o
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3 -2 1 1087.93 1088.06 22.92 o
4 -2 1 1868.63 1810.87 31.49 o
5 -2 1 535.16 517.62 24.34 o
6 -2 1 378.17 417.86 26.42 o
7 -2 1 0.06 6.65 11.73 <
8 -2 1 676.77 738.20 39.77 o
9 -2 1 491.50 463.41 40.37 o
10 -2 1 -25.39 0.26 37.15 <
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-8 -1 1 -8.32 30.76 33.25 <
-7 -1 1 143.41 141.57 14.87 o
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0 -1 1 1109.56 0.00 14.70 x
1 -1 1 881.99 0.00 14.21 x
2 -1 1 10096.35 9647.06 46.43 o
3 -1 1 725.87 887.98 19.17 o
4 -1 1 2354.93 2193.48 34.60 o
5 -1 1 6.37 8.08 17.08 <
6 -1 1 307.75 315.51 26.48 o
7 -1 1 259.75 270.41 20.61 o
8 -1 1 728.04 632.18 40.42 o
9 -1 1 90.40 69.83 17.59 o
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-7 0 1 27.03 25.98 24.67 <
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1 0 1 5885.74 0.00 27.13 x
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3 0 1 5810.36 5965.12 44.31 o
4 0 1 4.16 3.74 15.67 <
5 0 1 819.13 851.00 28.58 o
6 0 1 285.37 289.57 25.55 o
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8 0 1 -27.76 0.28 31.51 <
9 0 1 116.85 91.36 18.35 o
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0 1 1 15365.66 0.00 41.27 x
1 1 1 6153.98 6318.32 33.43 o
2 1 1 1773.80 1965.62 24.26 o
3 1 1 430.95 478.18 18.58 o
4 1 1 -8.97 11.28 16.84 <
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8 1 1 265.97 159.63 24.58 o
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4 3 1 0.47 10.90 29.64 <
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-1 7 1 273.70 340.66 21.68 o
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-5 8 1 -17.38 0.00 28.17 <
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