#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102896.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_2102896_Fobs
loop_
_publ_author_name
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Threlfall, Terence L.'
_publ_section_title
;
 Structural systematics of 4,4'-disubstituted
 benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures
;
_journal_coeditor_code           BM5045
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              621
_journal_page_last               632
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   26.5333
_cell_length_b                   26.5333
_cell_length_c                   9.2014
_exptl_crystal_F_000             2952.00
_reflns_d_resolution_high        0.8110
_[local]_cod_data_source_file    bm5045F~Brsup15.hkl
_[local]_cod_data_source_block   F~Br
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            605.48
_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 4 0 3994.39 3946.01 122.89 o
-4 5 0 431.86 356.15 177.55 o
-1 5 0 5438.16 4642.97 120.07 o
-3 6 0 96450.28 82226.68 1294.52 o
0 6 0 136926.81 124658.59 3028.73 o
-5 7 0 755.91 891.29 102.92 o
-2 7 0 6799.07 6639.56 248.50 o
-7 8 0 46126.03 39394.64 956.29 o
-4 8 0 130663.29 113663.10 3490.29 o
-1 8 0 38758.62 34542.91 1298.80 o
-6 9 0 48880.46 43058.45 1252.61 o
-3 9 0 1283.93 1498.84 124.42 o
0 9 0 715.82 631.89 124.80 o
-8 10 0 3265.43 2525.77 96.63 o
-5 10 0 62143.82 54823.32 857.37 o
-2 10 0 167.55 235.61 101.86 o
-10 11 0 8041.64 6597.30 144.49 o
-7 11 0 2088.81 1629.66 78.85 o
-4 11 0 65327.40 55169.47 1006.79 o
-1 11 0 9903.86 9150.19 305.14 o
-9 12 0 62167.21 63043.15 1708.21 o
-6 12 0 17425.51 15673.03 321.62 o
-3 12 0 75152.72 64732.56 1351.18 o
0 12 0 10287.32 9209.45 237.08 o
-11 13 0 47352.54 43826.54 1420.82 o
-8 13 0 6449.34 6519.89 158.22 o
-5 13 0 69905.43 61187.64 1702.01 o
-2 13 0 27971.80 25666.69 671.89 o
-13 14 0 53771.70 48495.68 800.80 o
-10 14 0 57743.44 56868.80 1573.08 o
-7 14 0 126475.38 116467.98 1989.00 o
-4 14 0 149311.30 137246.19 2531.97 o
-1 14 0 4106.64 4020.28 143.26 o
-12 15 0 13670.20 13237.61 304.67 o
-9 15 0 43.48 0.00 74.87 o
-6 15 0 103495.75 97548.65 1620.84 o
-3 15 0 18605.00 17399.71 330.12 o
0 15 0 20559.97 19129.83 379.64 o
-14 16 0 1427.62 1208.11 142.90 o
-11 16 0 2996.70 2695.16 108.44 o
-8 16 0 7715.67 7127.42 247.07 o
-5 16 0 52288.01 48901.43 851.68 o
-2 16 0 21.72 0.00 76.11 o
-16 17 0 8329.38 9236.08 366.81 o
-13 17 0 61132.00 61156.02 827.62 o
-10 17 0 12882.86 12409.95 292.87 o
-7 17 0 44007.66 41159.87 850.70 o
-4 17 0 20.48 87.09 71.10 o
-1 17 0 16240.00 15415.81 509.16 o
-15 18 0 305.72 262.06 100.65 o
-12 18 0 3245.47 2948.64 107.40 o
-9 18 0 17798.36 17550.36 393.61 o
-6 18 0 1593.31 1639.73 83.82 o
-3 18 0 2752.52 2840.69 197.22 o
0 18 0 13414.76 12922.95 314.91 o
-17 19 0 423.04 313.26 81.82 o
-14 19 0 1265.42 1073.54 80.33 o
-11 19 0 407.80 510.39 63.83 o
-8 19 0 10676.57 10153.71 280.92 o
-5 19 0 1580.71 1226.22 122.37 o
-2 19 0 4538.07 4402.97 179.01 o
-19 20 0 7870.84 7540.54 241.72 o
-16 20 0 20674.23 20604.17 509.41 o
-13 20 0 10841.28 10674.45 211.46 o
-10 20 0 9899.89 9862.74 205.16 o
-7 20 0 36310.98 37579.73 671.96 o
-4 20 0 52631.70 51469.20 931.90 o
-1 20 0 15536.74 14828.53 386.59 o
-18 21 0 44599.47 43733.80 891.16 o
-15 21 0 557.28 452.27 87.18 o
-12 21 0 17214.69 18235.16 341.94 o
-9 21 0 248.08 332.84 79.73 o
-6 21 0 473.16 407.57 123.94 o
-3 21 0 35271.06 34386.26 752.66 o
0 21 0 14397.38 14350.86 426.03 o
-20 22 0 4419.28 4750.00 213.03 o
-17 22 0 50596.27 51341.96 918.73 o
-14 22 0 959.66 968.03 116.38 o
-11 22 0 34230.29 33714.65 800.96 o
-8 22 0 24567.49 24167.36 426.87 o
-5 22 0 179.86 86.92 122.74 o
-2 22 0 536.94 271.87 115.36 o
-22 23 0 1443.15 1147.34 176.08 o
-19 23 0 23107.82 23130.54 583.60 o
-16 23 0 16058.33 16181.94 422.52 o
-13 23 0 654.43 682.81 72.90 o
-10 23 0 5019.77 5410.85 171.31 o
-7 23 0 5617.86 5167.39 209.75 o
-4 23 0 618.86 663.18 141.31 o
-1 23 0 3026.93 3566.09 211.92 o
-21 24 0 62373.65 64792.66 1398.12 o
-18 24 0 34288.32 35596.47 672.20 o
-15 24 0 1948.70 2081.14 110.08 o
-12 24 0 625.31 567.02 88.97 o
-9 24 0 13807.59 14905.43 524.23 o
-6 24 0 9837.23 10135.57 340.16 o
-3 24 0 27443.75 27657.10 774.39 o
0 24 0 1442.01 1558.48 186.44 o
-23 25 0 83.69 217.14 173.70 o
-20 25 0 13437.14 13720.21 483.89 o
-17 25 0 92.53 105.22 87.69 o
-14 25 0 20369.62 21725.42 465.84 o
-11 25 0 19.37 57.85 66.72 o
-8 25 0 19088.53 19783.70 544.79 o
-5 25 0 1603.61 1833.95 194.35 o
-2 25 0 13724.49 14015.02 539.02 o
-25 26 0 2274.29 2337.65 275.84 o
-22 26 0 109.99 0.00 174.90 o
-19 26 0 6403.42 7044.68 350.18 o
-16 26 0 2372.38 2344.11 132.99 o
-13 26 0 19.72 26.79 72.54 o
-10 26 0 13792.44 13650.82 433.06 o
-7 26 0 17061.36 18808.54 922.89 o
-4 26 0 391.69 259.41 172.94 o
-1 26 0 2428.96 2380.52 259.91 o
-24 27 0 4539.95 4412.57 359.00 o
-21 27 0 1485.11 1101.55 174.92 o
-18 27 0 4779.07 5314.54 179.29 o
-15 27 0 7663.51 7818.08 339.05 o
-12 27 0 80.20 81.91 127.16 o
-9 27 0 28903.36 29123.05 959.42 o
-6 27 0 5538.87 5582.28 347.12 o
-3 27 0 12564.09 11608.82 559.12 o
0 27 0 1990.90 1692.96 300.25 o
-26 28 0 957.09 1121.05 262.50 o
-23 28 0 35.06 0.00 245.67 o
-20 28 0 568.82 458.66 223.39 o
-17 28 0 10230.05 10484.60 411.18 o
-14 28 0 32.43 144.08 73.48 o
-11 28 0 55509.09 63277.98 1544.25 o
-8 28 0 2819.62 2667.46 205.18 o
-5 28 0 2175.42 1759.40 204.27 o
-2 28 0 754.57 347.03 368.45 o
-25 29 0 4651.62 5091.77 1148.61 o
-22 29 0 3115.69 3269.96 788.60 o
-19 29 0 45.00 0.00 110.30 o
-16 29 0 195.51 193.63 92.03 o
-13 29 0 573.46 365.92 89.46 o
-10 29 0 12831.40 12361.21 689.04 o
-7 29 0 486.56 302.48 221.32 o
-4 29 0 111.70 21.97 402.63 o
-24 30 0 6071.34 6798.35 620.59 o
-21 30 0 945.31 700.70 525.27 o
-18 30 0 6400.86 7016.34 547.54 o
-15 30 0 5191.95 4825.65 219.63 o
-12 30 0 263.47 0.00 289.65 o
-9 30 0 2082.09 2096.46 367.75 o
-6 30 0 20.24 69.58 517.91 o
-23 31 0 140.71 0.00 288.72 o
-20 31 0 219.29 356.86 146.05 o
-17 31 0 2529.45 2166.53 186.52 o
-14 31 0 858.98 868.82 695.48 o
-11 31 0 5627.34 6562.20 864.02 o
-8 31 0 454.36 519.16 288.15 o
-19 32 0 1250.86 1236.33 283.04 o
-16 32 0 5930.37 5744.28 696.88 o
-13 32 0 372.82 345.63 692.31 o
-3 2 1 63051.59 58047.91 2472.93 o
-5 3 1 251693.45 252189.84 3220.25 o
-2 3 1 9748.96 8810.46 438.99 o
1 3 1 65538.45 58269.55 3662.55 o
-7 4 1 9499.78 9148.21 147.95 o
-4 4 1 491.24 636.21 77.70 o
-1 4 1 3007.20 2857.91 337.67 o
2 4 1 56501.97 53030.40 874.19 o
-9 5 1 12032.09 10972.14 322.17 o
-6 5 1 54113.09 48572.35 731.13 o
-3 5 1 238198.09 237676.94 4397.35 o
0 5 1 201833.16 192668.75 3320.63 o
3 5 1 307.63 347.52 77.70 o
-11 6 1 44207.01 41033.71 836.58 o
-8 6 1 67712.41 61904.21 1474.51 o
-5 6 1 164587.00 157497.81 4673.11 o
-2 6 1 9060.78 8734.00 176.24 o
1 6 1 7220.81 6804.14 195.48 o
4 6 1 2760.96 2408.68 98.05 o
-13 7 1 13685.91 12576.93 281.00 o
-10 7 1 5869.53 5455.26 179.14 o
-7 7 1 39409.23 35122.75 1189.09 o
-4 7 1 145466.00 140258.27 3363.84 o
-1 7 1 4057.14 4822.55 138.64 o
2 7 1 202692.14 195233.66 2624.21 o
5 7 1 18250.40 15780.80 253.47 o
-15 8 1 28986.93 27432.45 466.51 o
-12 8 1 11194.67 8715.83 262.79 o
-9 8 1 97354.18 87247.07 2958.11 o
-6 8 1 366606.66 367492.69 9585.30 o
-3 8 1 33930.97 30433.11 672.08 o
0 8 1 68977.86 64500.20 1453.21 o
3 8 1 32706.99 31174.32 544.85 o
6 8 1 38505.75 36550.53 521.68 o
-17 9 1 13961.42 13040.54 240.88 o
-14 9 1 61133.71 56672.54 795.15 o
-11 9 1 10869.57 9892.20 384.08 o
-8 9 1 88918.50 86459.37 2932.52 o
-5 9 1 74265.07 72053.97 2018.50 o
-2 9 1 14608.24 12793.05 468.30 o
1 9 1 9239.95 8580.54 219.55 o
4 9 1 922.43 608.81 77.80 o
7 9 1 3572.49 3360.83 128.13 o
-19 10 1 12392.42 12299.78 283.92 o
-16 10 1 42277.28 37801.39 814.55 o
-13 10 1 16247.40 14809.13 318.73 o
-10 10 1 24132.07 25203.55 1111.07 o
-7 10 1 49921.68 46076.19 846.33 o
-4 10 1 9715.17 10922.10 291.07 o
-1 10 1 5850.31 5993.15 203.19 o
2 10 1 20217.01 18485.99 363.65 o
5 10 1 12454.24 11314.72 235.05 o
8 10 1 2949.14 2944.40 144.27 o
-21 11 1 1022.21 1136.42 73.94 o
-18 11 1 89.04 104.10 77.59 o
-15 11 1 949.65 914.56 70.97 o
-12 11 1 27743.79 26350.56 487.93 o
-9 11 1 48548.63 48438.98 1576.77 o
-6 11 1 8811.26 8348.20 257.90 o
-3 11 1 63191.02 60379.79 1841.71 o
0 11 1 1680.94 1696.73 90.24 o
3 11 1 83817.30 78567.00 2134.74 o
6 11 1 60822.39 61804.44 1156.21 o
9 11 1 11305.50 12141.01 274.87 o
-23 12 1 22336.14 22674.52 411.50 o
-20 12 1 17884.84 17365.18 387.29 o
-17 12 1 2912.37 2669.56 117.56 o
-14 12 1 47945.50 44110.62 1090.76 o
-11 12 1 9862.63 9519.79 331.90 o
-8 12 1 20673.73 21100.29 655.31 o
-5 12 1 51492.95 47662.04 841.97 o
-2 12 1 24934.33 23235.04 623.56 o
1 12 1 79295.05 72639.75 1248.08 o
4 12 1 122832.35 117196.95 3137.54 o
7 12 1 1587.06 1615.41 115.11 o
10 12 1 16334.40 16507.86 409.48 o
-25 13 1 3401.28 3545.37 252.24 o
-22 13 1 12485.39 11987.88 267.53 o
-19 13 1 17357.03 16848.43 312.82 o
-16 13 1 9917.56 8874.20 178.47 o
-13 13 1 5444.13 5564.96 164.12 o
-10 13 1 56880.45 57380.46 1604.32 o
-7 13 1 6434.07 6409.08 165.89 o
-4 13 1 334.79 217.28 127.21 o
-1 13 1 9856.24 10961.24 311.85 o
2 13 1 96688.87 89816.80 1507.99 o
5 13 1 26886.85 27076.89 504.53 o
8 13 1 3548.66 3368.00 111.06 o
11 13 1 4311.69 4661.66 159.00 o
-27 14 1 120.75 145.13 74.31 o
-24 14 1 16588.30 17054.02 358.26 o
-21 14 1 308.28 441.03 72.37 o
-18 14 1 55241.68 52613.34 920.40 o
-15 14 1 1536.03 1341.49 71.53 o
-12 14 1 24624.67 23442.32 444.58 o
-9 14 1 42334.39 38113.70 798.24 o
-6 14 1 38491.51 35191.19 506.62 o
-3 14 1 49491.74 47757.61 949.19 o
0 14 1 17385.04 15261.70 326.77 o
3 14 1 13137.12 11707.23 351.71 o
6 14 1 563.28 707.87 79.90 o
9 14 1 36.55 13.51 99.70 o
12 14 1 257.21 233.37 73.45 o
-29 15 1 3138.98 2954.39 164.86 o
-26 15 1 10348.47 10055.10 384.13 o
-23 15 1 11.83 174.53 93.23 o
-20 15 1 60358.48 58950.37 1244.69 o
-17 15 1 13809.55 12989.81 350.99 o
-14 15 1 30147.55 28336.85 461.37 o
-11 15 1 6910.80 6357.79 124.08 o
-8 15 1 2304.85 3039.15 123.27 o
-5 15 1 58266.68 57175.13 1687.02 o
-2 15 1 12416.87 12732.41 349.70 o
1 15 1 43826.16 40780.72 850.36 o
4 15 1 6746.92 6728.47 249.15 o
7 15 1 9693.63 10288.83 270.70 o
10 15 1 5156.60 5242.40 243.66 o
13 15 1 27715.91 30314.76 806.69 o
-31 16 1 267.21 140.04 275.68 o
-28 16 1 224.94 239.34 71.88 o
-25 16 1 129.25 239.36 109.91 o
-22 16 1 20648.77 21596.35 336.29 o
-19 16 1 71428.44 69192.96 1431.94 o
-16 16 1 804.09 877.22 77.61 o
-13 16 1 6421.85 5760.04 128.72 o
-10 16 1 2633.23 2549.23 108.46 o
-7 16 1 60.68 145.37 71.38 o
-4 16 1 24115.36 23458.68 539.15 o
-1 16 1 1656.12 1696.05 164.62 o
2 16 1 2485.65 2679.12 205.95 o
5 16 1 33716.43 32791.36 796.95 o
8 16 1 5368.09 5333.40 175.48 o
11 16 1 31319.24 33213.35 1244.05 o
14 16 1 11734.83 12268.25 472.78 o
-30 17 1 1138.32 1032.44 125.87 o
-27 17 1 4080.21 4396.29 184.29 o
-24 17 1 917.19 1057.31 142.11 o
-21 17 1 3152.72 3162.77 141.86 o
-18 17 1 68484.84 66397.60 928.92 o
-15 17 1 98.98 191.89 82.28 o
-12 17 1 52117.90 51689.77 1270.96 o
-9 17 1 540.26 905.07 131.88 o
-6 17 1 402.60 232.88 144.00 o
-3 17 1 1753.27 1680.48 122.20 o
0 17 1 259.91 678.52 174.53 o
3 17 1 776.45 723.30 123.22 o
6 17 1 235.48 125.12 116.87 o
9 17 1 6366.75 6669.80 251.64 o
12 17 1 12396.08 13008.25 436.71 o
15 17 1 3073.51 2182.45 309.96 o
-32 18 1 23.04 347.71 522.08 o
-29 18 1 2998.19 2708.74 216.77 o
-26 18 1 8639.32 9222.48 353.58 o
-23 18 1 13253.06 13462.27 398.15 o
-20 18 1 63678.86 61763.64 1170.47 o
-17 18 1 2417.34 2144.39 93.20 o
-14 18 1 5758.62 5621.04 147.46 o
-11 18 1 9348.27 8862.28 192.74 o
-8 18 1 130.11 130.64 74.14 o
-5 18 1 9615.11 9134.16 372.80 o
-2 18 1 18460.51 17542.89 433.08 o
1 18 1 11013.64 10114.68 366.70 o
4 18 1 46469.97 46594.90 996.47 o
7 18 1 84.14 136.51 90.87 o
10 18 1 14006.77 14974.95 515.39 o
13 18 1 4087.84 4281.85 344.95 o
-31 19 1 2659.32 1912.39 521.18 o
-28 19 1 13760.82 13821.54 513.19 o
-25 19 1 4931.44 4672.81 232.76 o
-22 19 1 21019.44 20874.17 529.77 o
-19 19 1 7010.17 6747.67 213.34 o
-16 19 1 36213.15 34782.45 596.16 o
-13 19 1 39.67 49.85 68.46 o
-10 19 1 71737.84 72532.44 1403.09 o
-7 19 1 1857.41 1815.05 125.81 o
-4 19 1 28897.95 27345.86 734.37 o
-1 19 1 3584.51 3611.87 189.88 o
2 19 1 4469.45 4596.60 213.24 o
5 19 1 9114.93 9706.09 328.98 o
8 19 1 22.90 250.54 166.53 o
11 19 1 21828.20 23572.16 1602.74 o
-30 20 1 71.19 433.72 260.00 o
-27 20 1 2705.83 2590.23 260.85 o
-24 20 1 170.34 162.77 148.34 o
-21 20 1 210.96 367.93 100.05 o
-18 20 1 2719.18 2512.07 101.90 o
-15 20 1 546.98 544.80 79.63 o
-12 20 1 10073.98 10370.42 270.34 o
-9 20 1 70289.35 70322.73 1310.04 o
-6 20 1 807.31 829.77 100.52 o
-3 20 1 16681.96 15256.66 416.35 o
0 20 1 524.32 371.41 115.51 o
3 20 1 104.37 92.87 103.98 o
6 20 1 2015.33 2205.90 236.70 o
9 20 1 1764.61 1833.48 313.46 o
12 20 1 1063.40 1818.58 283.99 o
-32 21 1 715.56 0.00 518.99 o
-29 21 1 4191.95 3668.26 414.28 o
-26 21 1 342.50 315.15 186.79 o
-23 21 1 2672.42 2342.07 148.13 o
-20 21 1 484.77 368.36 100.13 o
-17 21 1 10552.87 10319.76 234.67 o
-14 21 1 153.56 134.11 83.08 o
-11 21 1 46910.11 46523.09 928.72 o
-8 21 1 10351.90 10472.27 364.46 o
-5 21 1 10285.59 9766.22 360.46 o
-2 21 1 4995.58 5287.23 246.01 o
1 21 1 9074.14 8871.50 309.43 o
4 21 1 3125.11 3588.75 251.16 o
7 21 1 1381.50 1174.92 613.02 o
10 21 1 427.26 623.43 514.80 o
-31 22 1 777.91 485.11 288.28 o
-28 22 1 2953.67 3065.17 300.10 o
-25 22 1 313.80 216.34 173.07 o
-22 22 1 202.01 317.37 141.30 o
-19 22 1 18838.98 18772.21 355.38 o
-16 22 1 11006.38 11271.21 272.55 o
-13 22 1 94023.07 94990.70 1510.15 o
-10 22 1 56704.35 58846.88 1579.84 o
-7 22 1 1650.11 1555.55 175.20 o
-4 22 1 368.56 222.23 114.93 o
-1 22 1 17378.86 16492.59 878.74 o
2 22 1 1038.18 1184.05 176.70 o
5 22 1 3343.81 3510.72 392.00 o
8 22 1 1316.86 1418.71 371.42 o
-30 23 1 3201.68 2702.39 468.69 o
-27 23 1 2451.07 2172.50 226.91 o
-24 23 1 7137.75 7149.76 402.23 o
-21 23 1 2558.23 2504.29 167.00 o
-18 23 1 6558.95 7077.57 261.75 o
-15 23 1 359.61 413.92 80.33 o
-12 23 1 25357.45 27062.83 558.17 o
-9 23 1 2047.29 1935.02 156.56 o
-6 23 1 16178.69 16058.92 512.57 o
-3 23 1 276.34 140.60 159.53 o
0 23 1 9276.01 9164.05 446.44 o
3 23 1 7646.59 7297.30 411.88 o
6 23 1 16250.39 17940.45 1276.05 o
-29 24 1 1563.16 1458.97 266.28 o
-26 24 1 22382.15 22517.14 845.92 o
-23 24 1 8335.93 7976.73 323.35 o
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