#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102891.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_2102891_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                   27.0722
_cell_length_b                   27.0722
_cell_length_c                   9.4838
_exptl_crystal_F_000             3024.00
_reflns_d_resolution_high        0.8111
_[local]_cod_data_source_file    bm5045CN~Brsup10.hkl
_[local]_cod_data_source_block   CN~Br
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            636.39
_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
-4 5 0 72.02 92.19 45.13 o
-1 5 0 13324.06 12553.81 1131.51 o
-3 6 0 85912.26 86163.59 4063.57 o
0 6 0 159238.89 161676.05 11610.89 o
-5 7 0 1078.79 1067.02 209.22 o
-2 7 0 16367.88 17317.94 904.10 o
-7 8 0 51432.99 46812.55 2799.62 o
-4 8 0 120860.25 16262.58 63948.62 o
-1 8 0 6079.45 5040.01 336.49 o
-6 9 0 61605.43 48481.15 10814.02 o
0 9 0 2365.73 2229.73 325.40 o
-8 10 0 8361.62 7423.72 645.25 o
-5 10 0 58114.59 52799.95 3205.94 o
-7 11 0 4802.46 4307.86 299.52 o
-4 11 0 39693.13 36496.46 1368.40 o
-1 11 0 22879.86 23058.61 864.74 o
-9 12 0 71997.40 77439.32 2851.71 o
-6 12 0 6455.95 2750.66 3102.40 o
-3 12 0 120118.02 110658.41 7913.15 o
0 12 0 15425.94 14965.57 777.73 o
-8 13 0 2587.13 2506.45 187.08 o
-5 13 0 45461.50 43792.64 2455.30 o
-2 13 0 55063.07 54119.71 1841.23 o
-13 14 0 30147.77 32029.78 2007.87 o
-10 14 0 68769.52 73877.91 3860.13 o
-7 14 0 115041.36 115107.76 4949.69 o
-4 14 0 186922.63 185588.19 6523.08 o
-1 14 0 7240.57 6917.26 626.94 o
-12 15 0 23208.86 24107.23 1254.73 o
-9 15 0 5489.95 5195.75 383.59 o
-6 15 0 75591.66 79940.84 2780.70 o
-3 15 0 38510.63 32763.74 9288.71 o
0 15 0 8668.05 9083.96 458.52 o
-14 16 0 186.76 109.49 245.90 o
-11 16 0 11287.70 8523.26 3273.60 o
-5 16 0 43233.14 41428.45 1523.65 o
-2 16 0 4234.65 4334.15 224.26 o
-16 17 0 729.08 1337.57 161.43 o
-13 17 0 39883.52 41771.88 1949.83 o
-10 17 0 2062.25 2171.69 152.71 o
-7 17 0 13152.60 14211.90 761.58 o
-4 17 0 1492.07 1423.21 217.73 o
-1 17 0 16764.54 17322.24 687.28 o
-15 18 0 2038.35 2118.46 195.48 o
-12 18 0 8533.77 8176.60 325.16 o
-9 18 0 8788.35 9683.64 839.39 o
-6 18 0 10282.96 10672.92 401.93 o
-3 18 0 4550.69 3745.48 528.24 o
0 18 0 14323.70 16135.64 698.25 o
-17 19 0 724.59 565.26 137.78 o
-14 19 0 15513.86 14768.76 701.48 o
-11 19 0 1542.21 1237.60 541.72 o
-8 19 0 24098.59 24470.09 818.54 o
-5 19 0 121.41 382.74 246.88 o
-2 19 0 22102.60 22623.76 902.40 o
-19 20 0 160.12 157.93 143.19 o
-16 20 0 12559.85 8893.21 3551.59 o
-13 20 0 4230.14 4810.30 286.32 o
-10 20 0 9796.07 7975.73 2671.61 o
-7 20 0 51052.51 53535.45 2272.30 o
-4 20 0 19265.92 19966.36 779.06 o
-1 20 0 14780.70 15210.32 692.68 o
-18 21 0 38523.32 33199.59 5614.31 o
-15 21 0 5422.62 4924.74 333.96 o
-12 21 0 2063.56 2369.72 178.87 o
-9 21 0 155.79 224.96 151.61 o
-6 21 0 11307.06 11671.56 574.00 o
-3 21 0 22741.88 25093.95 1152.81 o
0 21 0 10419.85 10620.19 717.86 o
-20 22 0 154.20 231.30 120.30 o
-17 22 0 26750.87 27313.37 1187.52 o
-14 22 0 1861.65 2151.61 216.56 o
-11 22 0 28697.41 30727.33 923.16 o
-8 22 0 7495.22 8187.76 426.80 o
-5 22 0 2312.15 2420.05 168.76 o
-2 22 0 8909.27 9682.02 517.57 o
-22 23 0 14228.65 14141.54 737.38 o
-19 23 0 20007.75 21056.86 889.42 o
-16 23 0 71282.01 75665.20 3068.83 o
-13 23 0 375.19 274.67 175.43 o
-10 23 0 20312.79 21116.20 1505.70 o
-7 23 0 14570.98 14037.13 627.12 o
-4 23 0 10131.40 10391.04 443.58 o
-1 23 0 10216.31 11666.46 691.17 o
-21 24 0 30924.42 33671.75 1194.48 o
-18 24 0 34293.48 36368.46 1255.44 o
-15 24 0 675.39 577.91 140.31 o
-12 24 0 1148.43 397.03 376.19 o
-9 24 0 2894.73 2990.74 207.40 o
-6 24 0 4097.28 4168.52 234.11 o
-3 24 0 20788.79 22664.53 911.78 o
0 24 0 627.69 757.04 139.30 o
-23 25 0 334.61 448.23 145.71 o
-20 25 0 14881.03 16064.61 698.06 o
-17 25 0 543.32 687.70 154.27 o
-14 25 0 11872.45 12367.00 450.14 o
-11 25 0 68.31 0.00 117.72 o
-8 25 0 26558.58 27338.15 1017.49 o
-5 25 0 6234.53 6852.37 290.11 o
-2 25 0 820.74 972.26 137.09 o
-25 26 0 2325.77 2363.90 277.93 o
-22 26 0 519.78 500.38 86.76 o
-19 26 0 11437.54 12877.58 909.53 o
-16 26 0 6023.65 5531.33 420.85 o
-13 26 0 1872.48 1660.77 280.20 o
-10 26 0 2013.57 2118.78 207.23 o
-7 26 0 18546.59 19108.76 690.68 o
-4 26 0 982.59 996.88 108.56 o
-1 26 0 8636.47 9308.80 574.76 o
-24 27 0 16944.99 18678.99 831.54 o
-21 27 0 5294.21 5172.13 325.30 o
-18 27 0 199.29 274.97 110.41 o
-15 27 0 6498.32 6222.48 437.73 o
-12 27 0 11624.60 12600.26 516.04 o
-9 27 0 29215.29 31526.86 1104.43 o
-6 27 0 13916.16 14433.91 731.32 o
-3 27 0 16629.61 16838.92 828.69 o
0 27 0 7370.37 7420.98 782.07 o
-26 28 0 4378.24 5030.14 520.64 o
-23 28 0 5583.99 6428.37 354.38 o
-20 28 0 712.54 905.96 183.76 o
-17 28 0 3255.10 3242.11 215.45 o
-14 28 0 1897.09 1990.63 191.25 o
-11 28 0 20754.35 22332.39 935.87 o
-8 28 0 2880.82 2717.77 235.92 o
-5 28 0 3215.40 3052.82 227.97 o
-2 28 0 296.98 439.59 302.72 o
-28 29 0 2587.07 2333.37 427.53 o
-25 29 0 8318.99 8706.20 750.49 o
-22 29 0 5859.51 6965.17 477.42 o
-19 29 0 56.87 294.06 168.84 o
-16 29 0 6865.69 7836.43 462.54 o
-13 29 0 8643.41 9145.21 640.15 o
-10 29 0 9414.31 9227.16 532.54 o
-7 29 0 1010.63 1092.28 345.32 o
-4 29 0 1320.80 430.08 414.26 o
-1 29 0 1618.80 1564.14 312.14 o
-27 30 0 301.72 281.53 315.71 o
-24 30 0 2463.95 2224.58 517.68 o
-21 30 0 33.67 265.35 174.52 o
-18 30 0 836.49 1013.67 182.38 o
-15 30 0 6102.89 6918.48 361.30 o
-12 30 0 89.43 189.00 145.17 o
-9 30 0 8262.03 8197.27 574.83 o
-6 30 0 521.80 173.58 239.73 o
-3 30 0 254.03 713.40 539.87 o
-26 31 0 252.87 453.55 224.96 o
-23 31 0 2387.91 1714.53 307.23 o
-20 31 0 1970.52 2252.35 447.43 o
-17 31 0 575.38 555.61 234.23 o
-14 31 0 202.41 89.21 180.40 o
-11 31 0 222.96 0.00 231.63 o
-8 31 0 443.58 413.31 229.90 o
-5 31 0 3636.36 3302.63 456.84 o
-22 32 0 3242.07 3237.62 435.33 o
-19 32 0 390.93 572.72 273.63 o
-16 32 0 2770.06 2540.56 418.30 o
-13 32 0 43.41 0.00 202.00 o
-10 32 0 1396.39 970.08 246.26 o
-18 33 0 540.34 0.00 354.98 o
-15 33 0 4481.61 4341.36 401.83 o
-5 3 1 318262.72 266310.84 15948.33 o
1 3 1 55192.89 50633.35 2112.08 o
-7 4 1 1942.33 1892.91 131.53 o
-4 4 1 3347.23 3502.43 151.34 o
-1 4 1 1331.02 1289.55 94.58 o
2 4 1 94611.06 97975.16 5217.50 o
-9 5 1 21344.91 19902.46 1610.36 o
-6 5 1 104338.01 99288.62 5573.12 o
-3 5 1 231993.56 216022.34 8520.81 o
3 5 1 543.46 606.33 142.36 o
-11 6 1 68051.04 73687.80 2725.64 o
-8 6 1 27300.55 25218.55 1930.22 o
-5 6 1 114126.27 113424.30 8641.61 o
-2 6 1 23513.64 21497.09 2018.96 o
1 6 1 9487.98 5860.38 2813.53 o
4 6 1 18556.36 18261.91 916.46 o
-13 7 1 1651.44 1701.38 197.06 o
-10 7 1 553.15 356.79 89.13 o
-7 7 1 25401.84 23043.70 1477.44 o
-4 7 1 190350.81 165734.09 14086.71 o
-1 7 1 6119.52 8249.65 806.11 o
2 7 1 194819.98 186532.22 11773.59 o
5 7 1 831.39 798.22 168.90 o
-15 8 1 8655.31 9427.40 315.79 o
-12 8 1 3825.85 3089.60 160.19 o
-6 8 1 404998.50 48848.88 183130.30 o
-3 8 1 48571.04 12842.56 17526.21 o
0 8 1 70136.38 71831.63 3690.94 o
3 8 1 54880.69 57459.09 2788.09 o
6 8 1 56845.37 58760.42 2764.88 o
-17 9 1 8234.44 7881.34 419.85 o
-14 9 1 81213.91 75953.02 2592.54 o
-11 9 1 24890.03 26039.45 1641.79 o
-8 9 1 80148.13 62456.07 12398.50 o
-5 9 1 63743.43 64569.84 4378.12 o
-2 9 1 21734.53 18777.10 1852.57 o
1 9 1 29215.24 29141.84 2573.62 o
4 9 1 419.13 315.67 126.09 o
7 9 1 2202.77 2259.86 193.21 o
-19 10 1 7496.46 7048.00 265.26 o
-16 10 1 10830.48 10990.42 520.91 o
-7 10 1 90845.22 98289.48 7617.33 o
-1 10 1 4158.71 4551.91 369.77 o
2 10 1 9383.79 10294.09 413.84 o
5 10 1 48398.41 46005.27 1721.14 o
8 10 1 16146.87 15914.44 837.23 o
-21 11 1 7587.52 6126.99 1325.28 o
-18 11 1 5232.10 3740.81 583.38 o
-15 11 1 3669.53 2689.67 246.95 o
-9 11 1 36366.14 38493.41 2721.53 o
-6 11 1 3714.22 3782.39 268.93 o
0 11 1 2113.23 2401.18 177.28 o
3 11 1 99818.16 95612.32 5631.65 o
6 11 1 127442.00 40233.14 53153.67 o
9 11 1 17662.41 14743.81 2664.30 o
-23 12 1 28484.72 28939.62 892.04 o
-20 12 1 18317.06 19474.70 870.86 o
-17 12 1 2982.99 2439.25 384.66 o
-8 12 1 18261.74 20278.38 1209.16 o
-5 12 1 29754.75 26076.09 2681.01 o
-2 12 1 31398.04 30203.98 1583.53 o
1 12 1 49156.91 20379.63 23090.50 o
4 12 1 116943.88 115939.07 5497.84 o
7 12 1 56.06 129.35 131.07 o
10 12 1 4578.08 5079.26 242.38 o
-25 13 1 13137.26 12135.17 585.57 o
-22 13 1 3607.31 4268.79 439.65 o
-19 13 1 396.21 320.16 77.93 o
-16 13 1 6604.73 5076.75 1027.63 o
-13 13 1 1782.58 1710.72 206.87 o
-10 13 1 86843.36 95027.66 4492.02 o
-7 13 1 1381.57 1405.14 255.14 o
-4 13 1 1909.84 1452.45 329.10 o
-1 13 1 907.29 1498.82 344.85 o
2 13 1 55300.23 53861.53 1543.85 o
5 13 1 10771.00 10978.72 1113.02 o
8 13 1 621.83 370.85 432.63 o
11 13 1 4160.08 4563.39 254.51 o
-27 14 1 1066.63 1187.32 202.81 o
-24 14 1 18958.61 18719.89 1148.15 o
-21 14 1 31839.80 31248.11 1222.78 o
-18 14 1 22249.51 21859.86 674.69 o
-15 14 1 2193.33 2277.58 246.75 o
-9 14 1 29777.58 27777.60 1393.37 o
-6 14 1 13008.23 11706.92 1138.29 o
-3 14 1 72343.06 47609.40 20111.98 o
0 14 1 5493.79 4166.14 764.81 o
3 14 1 14046.34 13729.40 931.83 o
6 14 1 796.85 411.35 163.64 o
9 14 1 5757.93 5869.29 366.29 o
12 14 1 403.14 499.69 106.51 o
-29 15 1 28099.07 29387.61 1615.01 o
-26 15 1 21.17 33.30 161.23 o
-23 15 1 3513.84 3462.26 265.82 o
-20 15 1 66235.69 38863.36 18561.67 o
-17 15 1 38516.82 38372.73 1852.07 o
-14 15 1 13854.31 14322.80 503.50 o
-11 15 1 4015.72 3734.53 201.28 o
-8 15 1 91.52 12.83 118.99 o
-5 15 1 33260.41 32739.74 2274.11 o
-2 15 1 11420.34 14384.28 615.04 o
1 15 1 21455.56 21285.58 739.03 o
4 15 1 3060.72 2838.84 259.06 o
7 15 1 9768.55 10119.00 920.74 o
10 15 1 16497.64 16990.38 658.69 o
13 15 1 25218.74 26668.87 1170.87 o
-31 16 1 110.85 83.80 218.81 o
-28 16 1 37.78 73.96 96.10 o
-25 16 1 1610.19 1735.42 128.01 o
-22 16 1 9290.42 9599.49 376.21 o
-19 16 1 38932.05 41256.39 1977.21 o
-16 16 1 2244.93 2446.46 197.50 o
-13 16 1 1678.02 1441.39 345.31 o
-10 16 1 7094.34 6655.25 360.11 o
-7 16 1 1341.34 1541.85 186.54 o
-4 16 1 24892.15 26574.26 1248.81 o
-1 16 1 23149.79 23757.42 833.84 o
2 16 1 2145.20 2471.39 229.53 o
5 16 1 31741.83 25287.97 4755.71 o
8 16 1 5710.15 5105.01 413.49 o
11 16 1 37940.05 37904.69 1709.52 o
14 16 1 7559.54 7233.57 616.35 o
-33 17 1 2066.68 1990.43 325.92 o
-30 17 1 2168.82 1905.82 194.94 o
-27 17 1 1821.36 1692.89 199.24 o
-24 17 1 565.79 450.35 116.35 o
-21 17 1 377.10 72.83 336.49 o
-18 17 1 132819.98 141075.97 8811.70 o
-15 17 1 3842.42 4183.89 183.98 o
-12 17 1 96194.22 97258.06 3898.11 o
-9 17 1 1732.81 2140.88 662.42 o
-6 17 1 8206.14 8295.67 490.54 o
-3 17 1 1994.88 2113.19 207.76 o
0 17 1 3464.74 3236.78 250.32 o
3 17 1 143.88 106.28 132.34 o
6 17 1 212.49 429.30 197.48 o
9 17 1 3348.83 3471.83 228.97 o
12 17 1 13257.52 14293.59 650.79 o
15 17 1 10148.25 9080.38 951.54 o
-32 18 1 406.74 211.54 171.79 o
-29 18 1 1386.82 1356.67 126.34 o
-26 18 1 16620.05 18858.08 1507.72 o
-23 18 1 7865.71 7106.34 911.49 o
-20 18 1 54222.18 27061.31 20041.72 o
-17 18 1 18682.71 18641.64 689.28 o
-14 18 1 9292.76 6210.64 2181.02 o
-11 18 1 20.99 93.89 105.65 o
-8 18 1 734.81 582.14 203.40 o
-5 18 1 4456.24 3953.64 273.98 o
-2 18 1 32450.41 33088.62 1077.23 o
1 18 1 19486.58 19607.03 858.70 o
4 18 1 25750.21 27136.76 1280.99 o
7 18 1 2075.95 2144.69 259.68 o
10 18 1 286.83 342.46 134.30 o
13 18 1 1278.81 1496.26 204.34 o
-31 19 1 2600.57 2437.49 299.10 o
-28 19 1 11467.29 11260.70 734.85 o
-25 19 1 6193.05 5830.32 425.13 o
-22 19 1 6891.05 7552.50 431.03 o
-19 19 1 5237.37 6012.20 269.72 o
-16 19 1 22857.56 23968.70 718.72 o
-13 19 1 93.72 61.99 102.63 o
-10 19 1 69767.52 74829.44 3926.96 o
-7 19 1 8563.14 7860.72 383.12 o
-4 19 1 7835.98 8758.60 323.10 o
-1 19 1 1570.21 1692.59 232.17 o
2 19 1 9052.68 9579.04 585.47 o
5 19 1 4168.14 4071.75 351.37 o
8 19 1 1745.22 1983.91 234.30 o
11 19 1 5232.54 5083.01 305.70 o
14 19 1 1653.20 1401.44 469.61 o
-33 20 1 1452.43 1200.79 218.16 o
-30 20 1 441.88 318.62 239.43 o
-27 20 1 4605.53 4694.30 362.15 o
-24 20 1 209.77 260.65 256.67 o
-21 20 1 24789.65 26052.68 1196.15 o
-18 20 1 11433.01 12187.97 368.87 o
-15 20 1 8508.95 9105.53 410.04 o
-12 20 1 2287.52 2294.58 214.40 o
-9 20 1 91627.65 94127.50 3865.13 o
-6 20 1 782.49 917.34 195.04 o
-3 20 1 28772.22 29042.41 1073.35 o
0 20 1 400.23 524.40 171.66 o
3 20 1 1935.69 2526.42 352.32 o
6 20 1 5662.97 5631.42 373.89 o
9 20 1 90.04 68.32 121.56 o
12 20 1 1524.58 1365.52 327.25 o
-32 21 1 4826.58 4089.23 461.37 o
-29 21 1 6052.88 6674.79 527.39 o
-26 21 1 4151.41 4301.71 357.97 o
-23 21 1 1738.55 1790.05 291.99 o
-20 21 1 1306.05 1647.14 170.96 o
-17 21 1 1232.11 1390.60 165.89 o
-14 21 1 7939.41 8726.79 383.17 o
-11 21 1 20562.09 21074.21 821.43 o
-8 21 1 65400.62 68432.73 2591.73 o
-5 21 1 4107.14 4600.99 274.35 o
-2 21 1 5440.56 5317.65 498.85 o
1 21 1 2217.18 2524.61 396.34 o
4 21 1 1596.45 1671.67 191.57 o
7 21 1 12286.77 13213.10 638.63 o
10 21 1 240.69 511.51 222.76 o
-31 22 1 369.28 369.91 270.51 o
-28 22 1 379.89 678.64 301.15 o
-25 22 1 1156.65 1213.24 318.03 o
-22 22 1 1875.61 2301.14 469.17 o
-19 22 1 4611.13 5584.17 258.90 o
-16 22 1 10738.52 12492.46 439.82 o
-13 22 1 52985.10 50793.23 3122.62 o
-10 22 1 35310.01 38117.97 1213.89 o
-7 22 1 2574.85 3018.45 645.25 o
-4 22 1 147.91 113.06 145.32 o
-1 22 1 11600.25 12662.38 700.10 o
2 22 1 8087.12 7931.77 409.05 o
5 22 1 118.97 111.51 152.85 o
8 22 1 422.32 166.98 174.33 o
-30 23 1 129.16 0.00 219.97 o
-27 23 1 1320.37 1173.52 240.65 o
-24 23 1 12452.85 13136.10 805.98 o
-21 23 1 7116.59 7591.85 332.83 o
-18 23 1 7978.04 9587.29 407.62 o
-15 23 1 2113.62 2401.01 189.25 o
-12 23 1 19091.74 17290.98 1972.00 o
-9 23 1 1808.00 1996.71 256.26 o
-6 23 1 11429.25 12637.47 727.48 o
-3 23 1 1263.74 1302.35 176.46 o
0 23 1 2098.91 2448.71 228.92 o
3 23 1 610.59 685.02 152.08 o
6 23 1 9538.39 11451.04 796.41 o
9 23 1 1779.85 2042.63 320.06 o
-29 24 1 3187.63 3033.56 361.86 o
-26 24 1 17167.38 19182.52 1256.48 o
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