#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102900.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_2102900_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                   27.3131
_cell_length_b                   27.3131
_cell_length_c                   9.1331
_exptl_crystal_F_000             3276.00
_reflns_d_resolution_high        0.8110
_[local]_cod_data_source_file    bm5045F~Isup19.hkl
_[local]_cod_data_source_block   F~I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            816.33
_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 4716.21 5132.70 178.83 o
-4 5 0 15624.12 13507.15 657.44 o
-1 5 0 27284.95 25471.69 461.10 o
-3 6 0 202929.27 206444.11 2116.48 o
0 6 0 278789.25 285755.22 3119.02 o
-5 7 0 5690.80 4108.05 180.72 o
-2 7 0 29046.98 27484.10 362.45 o
-7 8 0 110346.48 107505.42 1173.94 o
-4 8 0 125906.71 125421.14 1265.97 o
-1 8 0 59256.25 61230.64 1498.87 o
-6 9 0 50229.07 48083.92 516.55 o
-3 9 0 20224.88 22261.03 270.97 o
0 9 0 7933.83 9078.97 210.91 o
-8 10 0 15724.17 13132.02 252.38 o
-5 10 0 171567.91 174225.38 1631.21 o
-2 10 0 4401.22 2951.87 156.44 o
-10 11 0 50490.24 47938.30 527.30 o
-7 11 0 1896.92 2434.31 118.79 o
-4 11 0 237163.11 225069.59 2293.23 o
-1 11 0 11775.39 10731.36 267.07 o
-9 12 0 103125.70 119546.04 1479.37 o
-6 12 0 139345.41 128240.49 1512.59 o
-3 12 0 204995.05 192240.06 2197.11 o
0 12 0 1149.73 1632.43 68.11 o
-11 13 0 126397.37 125460.91 1184.04 o
-8 13 0 46135.93 44952.07 679.66 o
-5 13 0 278111.50 251973.61 2710.12 o
-2 13 0 14293.52 14101.51 265.11 o
-13 14 0 125068.62 123025.79 1329.17 o
-10 14 0 60693.30 69347.25 812.95 o
-7 14 0 334963.41 334997.03 2896.46 o
-4 14 0 243484.00 237163.34 1951.27 o
-1 14 0 7792.74 6675.42 144.89 o
-12 15 0 36514.64 35469.34 929.22 o
-9 15 0 209.30 804.60 88.38 o
-6 15 0 215836.69 215576.91 1930.76 o
-3 15 0 3300.76 4542.01 181.09 o
0 15 0 37329.42 36330.27 442.29 o
-11 16 0 11060.69 10261.30 493.84 o
-8 16 0 1661.52 2079.35 132.43 o
-5 16 0 27897.83 28693.36 342.35 o
-2 16 0 13451.76 11676.96 209.21 o
-16 17 0 27222.07 29711.07 449.08 o
-13 17 0 62161.11 69473.25 1628.19 o
-10 17 0 14863.93 14598.26 241.16 o
-7 17 0 17140.21 18558.46 256.57 o
-4 17 0 26431.44 25642.84 433.68 o
-1 17 0 23369.95 22882.81 319.07 o
-15 18 0 12667.36 11661.58 191.94 o
-12 18 0 14369.27 13940.02 334.08 o
-9 18 0 39902.71 39557.63 422.38 o
-6 18 0 6961.82 6576.85 183.97 o
-3 18 0 36059.64 34202.43 508.25 o
0 18 0 290.40 859.88 112.65 o
-17 19 0 65285.98 61090.88 726.30 o
-14 19 0 11029.34 11196.14 218.81 o
-11 19 0 11994.64 9887.77 369.03 o
-8 19 0 43042.52 42044.37 454.55 o
-5 19 0 25311.80 24593.96 311.96 o
-2 19 0 10651.23 10687.72 223.07 o
-19 20 0 96213.57 96817.66 1158.00 o
-16 20 0 110086.13 106922.62 1265.41 o
-13 20 0 32855.46 33605.28 659.09 o
-10 20 0 35326.42 34214.08 434.34 o
-7 20 0 63667.54 67214.37 884.45 o
-4 20 0 100987.98 101760.46 1582.02 o
-1 20 0 165.66 288.81 97.59 o
-18 21 0 162732.34 165103.30 2073.31 o
-15 21 0 2823.12 2535.60 255.75 o
-12 21 0 43082.54 42074.51 561.33 o
-9 21 0 739.57 1785.03 403.48 o
-6 21 0 424.46 700.23 87.90 o
-3 21 0 39148.68 39058.60 614.44 o
0 21 0 41376.68 42197.11 672.92 o
-20 22 0 37045.21 37454.20 537.78 o
-17 22 0 83367.38 83367.38 1102.72 o
-14 22 0 2202.29 2092.11 181.81 o
-11 22 0 35073.11 35520.58 483.95 o
-8 22 0 114.51 350.77 154.31 o
-5 22 0 74.59 783.22 123.16 o
-2 22 0 4431.29 4222.21 170.11 o
-22 23 0 2163.71 2468.11 164.47 o
-19 23 0 55792.97 56888.69 775.45 o
-16 23 0 8640.38 9289.40 271.29 o
-13 23 0 6602.55 6458.69 397.98 o
-10 23 0 3293.91 3414.32 189.45 o
-7 23 0 37090.02 38773.53 739.56 o
-4 23 0 8766.30 8689.56 238.03 o
-1 23 0 14770.47 15714.25 427.31 o
-21 24 0 70260.77 71067.61 1180.89 o
-18 24 0 12575.69 11697.62 423.04 o
-15 24 0 28113.40 28384.74 482.24 o
-12 24 0 8217.22 8645.42 223.89 o
-9 24 0 111114.43 116047.83 1682.30 o
-6 24 0 491.05 776.51 121.27 o
-3 24 0 74499.15 75411.89 1353.94 o
0 24 0 2708.76 2782.01 175.94 o
-23 25 0 5240.24 5272.89 184.51 o
-20 25 0 180.35 443.34 124.01 o
-17 25 0 19410.46 19154.72 479.23 o
-14 25 0 31201.62 31397.75 913.80 o
-11 25 0 39030.97 40363.73 694.46 o
-8 25 0 57975.24 60243.68 983.17 o
-5 25 0 14771.71 14521.19 346.22 o
-2 25 0 18082.36 18706.51 398.38 o
-25 26 0 6077.49 5654.75 247.06 o
-22 26 0 14645.80 14453.93 418.09 o
-19 26 0 688.79 804.60 133.16 o
-16 26 0 1479.65 1591.88 174.40 o
-13 26 0 5162.90 4719.61 249.51 o
-10 26 0 94727.64 98689.74 1762.79 o
-7 26 0 8625.32 9396.85 273.52 o
-4 26 0 2441.97 2558.05 185.12 o
-1 26 0 1136.54 1380.76 160.77 o
-24 27 0 25669.21 24562.96 654.29 o
-21 27 0 18421.24 17637.16 566.24 o
-18 27 0 27191.79 28337.85 620.39 o
-15 27 0 8925.65 8890.63 343.50 o
-12 27 0 16470.53 18505.84 585.24 o
-9 27 0 47332.29 50922.49 968.82 o
-6 27 0 654.54 684.58 157.75 o
-3 27 0 16417.50 16225.22 374.79 o
0 27 0 59.28 186.57 176.39 o
-26 28 0 143.11 461.48 303.42 o
-23 28 0 1543.68 1775.44 273.67 o
-20 28 0 4204.22 5105.16 228.59 o
-17 28 0 25455.72 24595.35 602.66 o
-14 28 0 3542.09 3847.17 304.21 o
-11 28 0 106416.27 110907.88 2736.81 o
-8 28 0 2421.45 2253.07 181.50 o
-5 28 0 5655.18 5657.29 215.96 o
-2 28 0 8490.32 8120.47 336.34 o
-28 29 0 10920.21 9837.56 363.21 o
-25 29 0 18847.26 18463.17 529.48 o
-22 29 0 2290.30 2444.46 228.39 o
-19 29 0 32.18 106.64 148.06 o
-16 29 0 5036.30 4282.19 254.80 o
-13 29 0 35.46 344.33 233.19 o
-10 29 0 3360.16 3674.96 249.01 o
-7 29 0 4520.96 4279.82 214.20 o
-4 29 0 9488.37 8912.32 312.81 o
-1 29 0 11871.86 10408.20 441.99 o
-27 30 0 8525.66 7977.18 372.98 o
-24 30 0 9657.82 9327.39 342.89 o
-21 30 0 2594.60 1886.25 223.44 o
-18 30 0 7401.39 6866.50 407.60 o
-15 30 0 14585.16 13387.79 392.21 o
-12 30 0 22.76 44.81 202.78 o
-9 30 0 1261.50 938.66 151.55 o
-6 30 0 995.82 922.67 232.80 o
-3 30 0 21783.63 20914.38 1008.26 o
-26 31 0 157.29 152.73 206.81 o
-23 31 0 4802.95 4645.28 264.96 o
-20 31 0 4569.03 4667.39 268.42 o
-17 31 0 6042.22 5458.37 303.55 o
-14 31 0 944.30 590.11 192.46 o
-11 31 0 7.46 346.97 187.72 o
-8 31 0 16971.13 17104.40 503.81 o
-5 31 0 2603.12 2515.30 281.26 o
-25 32 0 3147.76 2318.33 286.61 o
-22 32 0 16975.33 16724.64 632.16 o
-19 32 0 3.82 0.00 316.49 o
-16 32 0 20232.54 18425.02 1348.55 o
-13 32 0 484.24 0.00 689.92 o
-10 32 0 13226.41 13034.98 499.73 o
-7 32 0 14938.01 13899.49 861.07 o
-21 33 0 52994.52 52055.65 2257.76 o
-18 33 0 1426.52 1362.84 267.84 o
-15 33 0 12343.88 12193.97 679.36 o
-12 33 0 3411.85 3357.00 718.50 o
-3 2 1 84240.45 82615.64 1690.36 o
-5 3 1 198534.17 224236.20 2613.76 o
1 3 1 20872.01 28116.03 1647.91 o
-7 4 1 27027.42 27975.38 647.24 o
-4 4 1 19589.51 16933.66 444.05 o
-1 4 1 12132.00 12077.08 419.08 o
2 4 1 88733.45 92428.92 954.76 o
-9 5 1 25041.08 27542.06 387.47 o
-6 5 1 261394.48 259089.70 2922.64 o
-3 5 1 415804.53 439259.81 7984.39 o
0 5 1 369721.47 375228.31 5506.02 o
3 5 1 8896.86 8294.81 311.39 o
-11 6 1 107035.31 112982.88 1196.00 o
-8 6 1 146334.58 144872.39 1771.57 o
-5 6 1 500280.38 494385.41 8264.61 o
-2 6 1 4917.81 5325.58 138.66 o
1 6 1 51572.63 46390.55 511.64 o
4 6 1 19433.77 18016.44 297.06 o
-13 7 1 57070.42 54265.64 655.93 o
-10 7 1 16055.35 18707.38 245.56 o
-7 7 1 201976.11 188556.17 3977.21 o
-4 7 1 276288.50 274402.59 3135.88 o
-1 7 1 36486.26 37873.79 493.97 o
2 7 1 265507.41 279834.97 2958.14 o
5 7 1 26971.09 27004.91 273.86 o
-15 8 1 75729.02 74983.49 769.44 o
-12 8 1 38890.10 33850.43 429.96 o
-9 8 1 168002.20 160675.73 1731.56 o
-6 8 1 666402.81 662299.31 10957.79 o
-3 8 1 7558.67 8565.33 294.87 o
0 8 1 109133.95 104608.34 1077.92 o
3 8 1 64137.37 67623.85 810.18 o
6 8 1 13183.08 17067.36 413.28 o
-17 9 1 23788.46 22395.98 431.18 o
-14 9 1 137525.92 134836.98 1177.01 o
-11 9 1 42101.32 45991.55 655.88 o
-8 9 1 185572.72 180538.28 1824.16 o
-5 9 1 71273.57 70173.53 823.95 o
-2 9 1 78401.84 70610.59 836.80 o
1 9 1 419.34 878.29 68.49 o
4 9 1 7679.12 5114.90 216.39 o
7 9 1 26817.53 26856.56 352.69 o
-19 10 1 28977.39 29063.62 390.33 o
-16 10 1 22804.09 23184.77 419.69 o
-13 10 1 28416.67 26652.96 300.55 o
-10 10 1 10913.25 13329.88 329.22 o
-7 10 1 70650.06 72968.66 726.69 o
-4 10 1 50333.22 52703.99 548.35 o
-1 10 1 4705.87 4527.65 168.38 o
2 10 1 126212.63 109860.95 1186.48 o
5 10 1 29422.78 25754.62 369.72 o
8 10 1 10707.10 10155.08 181.27 o
-21 11 1 10377.07 9858.79 188.21 o
-18 11 1 4151.64 4690.37 153.25 o
-15 11 1 4446.44 6176.01 119.23 o
-12 11 1 69605.13 72739.05 1081.65 o
-9 11 1 11383.76 13442.92 160.65 o
-6 11 1 167.47 947.18 70.94 o
-3 11 1 112641.90 110106.56 1191.70 o
0 11 1 71995.25 68446.39 977.94 o
3 11 1 291536.88 274076.03 3597.85 o
6 11 1 34640.54 41544.91 578.94 o
9 11 1 66527.92 68411.39 851.78 o
-23 12 1 45218.18 43975.57 697.26 o
-20 12 1 10184.71 10961.27 211.09 o
-17 12 1 28176.32 27522.13 359.14 o
-14 12 1 29187.03 30385.04 778.32 o
-11 12 1 60538.32 60842.28 642.69 o
-5 12 1 137413.36 134273.34 1337.59 o
-2 12 1 13217.10 13289.12 220.54 o
1 12 1 284028.50 262012.86 3171.61 o
4 12 1 154337.88 146553.34 1509.86 o
7 12 1 40222.62 38805.14 446.24 o
10 12 1 26094.58 26401.44 456.04 o
-25 13 1 2550.34 3481.99 162.97 o
-22 13 1 8164.83 7419.92 219.65 o
-19 13 1 100659.83 98138.89 1121.98 o
-16 13 1 77809.09 73732.56 838.83 o
-13 13 1 25233.36 24393.66 314.75 o
-10 13 1 137378.83 139842.42 1221.33 o
-7 13 1 32597.58 27296.29 391.13 o
-4 13 1 8610.67 7436.50 255.64 o
-1 13 1 85523.98 86542.08 785.89 o
2 13 1 205965.69 190051.95 2198.03 o
5 13 1 2876.00 3277.46 232.49 o
8 13 1 10926.37 10926.43 252.69 o
11 13 1 297.47 422.27 118.68 o
-27 14 1 3665.96 3457.92 176.79 o
-24 14 1 33213.36 32428.04 551.96 o
-21 14 1 2009.62 2543.57 131.61 o
-18 14 1 244067.52 241744.38 2853.59 o
-15 14 1 4788.92 4549.58 134.39 o
-12 14 1 75499.20 71636.08 683.03 o
-9 14 1 76413.45 69819.90 653.04 o
-6 14 1 74446.70 69717.64 1081.84 o
-3 14 1 41750.86 47026.24 608.39 o
0 14 1 82558.00 72369.46 952.33 o
3 14 1 9910.36 9561.81 195.71 o
6 14 1 11326.29 10596.30 280.29 o
9 14 1 2519.43 2155.85 174.26 o
12 14 1 4639.02 4859.05 319.39 o
-29 15 1 860.73 1112.35 197.11 o
-26 15 1 33267.54 33146.00 672.06 o
-23 15 1 996.19 1443.79 113.17 o
-20 15 1 178768.16 181128.67 2528.94 o
-17 15 1 79060.89 77497.80 1089.43 o
-14 15 1 56969.16 57121.39 829.60 o
-11 15 1 9718.43 8137.19 139.54 o
-8 15 1 3811.71 6425.38 310.00 o
-5 15 1 102634.91 107112.39 979.81 o
-2 15 1 28268.14 30827.66 442.73 o
1 15 1 69251.61 66814.95 737.61 o
4 15 1 1940.32 1683.98 166.09 o
7 15 1 4540.47 4980.03 217.10 o
10 15 1 75892.80 78225.97 1358.25 o
13 15 1 30548.85 31887.51 806.27 o
-31 16 1 13849.44 12539.95 451.57 o
-28 16 1 3691.92 3610.15 172.57 o
-25 16 1 7874.00 8158.52 227.48 o
-22 16 1 43199.25 44480.41 689.86 o
-19 16 1 128619.73 127778.48 1817.91 o
-16 16 1 870.22 1361.08 100.64 o
-13 16 1 16822.61 15211.46 287.23 o
-10 16 1 2685.32 3016.02 170.23 o
-7 16 1 886.20 2088.43 105.22 o
-4 16 1 42841.00 44406.00 531.28 o
-1 16 1 5909.10 8304.82 175.91 o
2 16 1 1087.29 1183.87 134.61 o
5 16 1 81556.71 82555.34 1432.58 o
8 16 1 7281.24 7035.71 227.32 o
11 16 1 103947.09 105023.72 1986.72 o
14 16 1 175.46 210.28 221.83 o
-33 17 1 26823.56 24280.85 921.50 o
-30 17 1 6669.86 6569.53 298.53 o
-27 17 1 8812.72 9075.80 265.67 o
-24 17 1 2445.60 2317.67 140.17 o
-21 17 1 7786.39 8589.17 237.23 o
-18 17 1 73591.82 74629.73 944.51 o
-15 17 1 7888.17 7512.02 237.38 o
-12 17 1 30223.04 36069.38 733.86 o
-9 17 1 18528.74 16328.95 384.53 o
-6 17 1 61.82 648.15 97.50 o
-3 17 1 23252.47 22499.71 354.04 o
0 17 1 4448.93 4780.45 153.46 o
3 17 1 25290.06 24095.03 389.23 o
6 17 1 8402.27 7947.27 391.71 o
9 17 1 68077.61 69756.91 1381.12 o
12 17 1 16426.63 17088.57 572.57 o
15 17 1 298.07 485.11 290.56 o
-32 18 1 1393.88 1842.64 360.61 o
-29 18 1 2916.11 2959.07 284.17 o
-26 18 1 26571.17 27522.13 651.48 o
-23 18 1 6187.69 6638.75 227.11 o
-20 18 1 46952.34 49108.75 830.22 o
-17 18 1 1947.30 2157.80 109.91 o
-14 18 1 7197.66 7726.42 154.87 o
-11 18 1 105360.63 100499.88 1822.73 o
-8 18 1 8456.08 6753.87 173.93 o
-5 18 1 36186.25 34278.00 379.85 o
-2 18 1 42987.52 43705.94 617.69 o
1 18 1 40341.64 39628.36 528.06 o
4 18 1 50945.55 50533.19 754.91 o
7 18 1 14255.26 13854.70 460.72 o
10 18 1 59064.02 58549.15 1250.57 o
13 18 1 37.19 45.21 188.02 o
-31 19 1 753.63 508.45 206.28 o
-28 19 1 7987.55 7567.36 316.10 o
-25 19 1 21053.18 20728.32 457.88 o
-22 19 1 7582.78 7477.20 241.66 o
-19 19 1 60743.03 63975.87 777.65 o
-16 19 1 88047.31 91238.70 1073.63 o
-13 19 1 47176.55 46633.17 651.82 o
-10 19 1 268842.91 269899.16 2674.10 o
-7 19 1 210.53 520.76 105.19 o
-4 19 1 72916.73 74370.92 964.95 o
-1 19 1 3999.58 4172.92 206.74 o
2 19 1 24830.60 24871.16 363.96 o
5 19 1 6154.11 6009.83 204.92 o
8 19 1 29411.94 29820.07 624.68 o
11 19 1 21361.57 21562.89 582.78 o
14 19 1 5682.73 5241.21 403.19 o
-33 20 1 63.01 300.75 315.41 o
-30 20 1 25393.08 24871.00 716.37 o
-27 20 1 395.14 605.40 212.39 o
-24 20 1 14702.14 14446.35 323.82 o
-21 20 1 1205.81 1265.17 115.66 o
-18 20 1 3068.90 3178.76 129.74 o
-15 20 1 1866.89 2356.70 119.98 o
-12 20 1 109800.90 109408.48 1772.48 o
-9 20 1 136429.02 139151.64 1501.75 o
-6 20 1 20612.86 20535.64 445.91 o
-3 20 1 15150.08 15816.51 242.79 o
0 20 1 27.23 247.18 90.64 o
3 20 1 1439.35 1490.49 165.78 o
6 20 1 262.78 474.19 288.38 o
9 20 1 11963.56 11903.58 375.72 o
12 20 1 449.79 490.96 218.94 o
-32 21 1 7098.61 7133.43 388.66 o
-29 21 1 6669.35 6703.94 280.14 o
-26 21 1 4702.17 4922.90 261.96 o
-23 21 1 4853.59 5091.29 168.65 o
-20 21 1 2075.03 2021.87 105.80 o
-17 21 1 24871.04 26755.70 383.25 o
-14 21 1 9718.27 10052.18 233.63 o
-11 21 1 123448.02 122265.08 1657.94 o
-8 21 1 761.19 1224.66 219.11 o
-5 21 1 23010.91 23420.30 392.06 o
-2 21 1 293.51 185.76 84.44 o
1 21 1 8630.45 9213.03 216.03 o
4 21 1 22219.03 22206.79 507.16 o
7 21 1 733.25 1004.52 199.44 o
10 21 1 4139.55 3943.55 260.79 o
-31 22 1 41369.36 41120.30 1197.17 o
-28 22 1 32.98 0.00 143.92 o
-25 22 1 6904.49 6862.49 216.71 o
-22 22 1 5613.66 5483.71 205.11 o
-19 22 1 44611.69 46890.60 685.65 o
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