#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102886.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_2102886_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                   27.0450
_cell_length_b                   27.0450
_cell_length_c                   9.1556
_exptl_crystal_F_000             3096.00
_reflns_d_resolution_high        0.8410
_[local]_cod_data_source_file    bm5045Cl~Brsup5.hkl
_[local]_cod_data_source_block   Cl~Br
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            652.60
_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 9204.23 9653.16 657.17 o
-3 6 0 32484.88 30539.84 727.48 o
-5 7 0 9986.20 9893.05 503.28 o
-7 8 0 23038.65 21172.32 865.41 o
-4 8 0 170295.06 158107.64 2902.81 o
-1 8 0 24822.94 22816.98 1172.29 o
-6 9 0 1828.21 2195.21 632.65 o
-3 9 0 92140.91 87606.30 2006.82 o
-5 10 0 79888.41 78309.49 3137.90 o
-10 11 0 13497.41 13917.07 1084.71 o
-7 11 0 71629.13 71420.30 2598.16 o
-4 11 0 13338.30 11812.17 653.61 o
-1 11 0 8648.80 8568.28 1073.59 o
-9 12 0 68756.47 71169.96 2576.40 o
-6 12 0 20346.10 19698.05 909.44 o
-3 12 0 75365.52 76228.04 2481.79 o
0 12 0 14691.52 13441.12 997.04 o
-11 13 0 115698.64 115077.33 3272.51 o
-8 13 0 39051.20 40372.20 2239.48 o
-5 13 0 2778.58 2645.45 493.33 o
-2 13 0 20226.64 21988.26 1300.49 o
-13 14 0 19644.39 20476.74 1287.22 o
-10 14 0 164170.97 165953.81 5321.18 o
-7 14 0 82295.88 81063.82 2857.80 o
-4 14 0 39965.74 38332.84 2218.03 o
-1 14 0 48829.18 51985.58 2189.31 o
-9 15 0 83475.20 94023.27 3774.63 o
-6 15 0 9378.77 7236.02 915.21 o
-3 15 0 8589.75 6811.86 2041.89 o
0 15 0 10829.06 13199.27 1272.44 o
-14 16 0 100.16 0.00 632.44 o
-11 16 0 38784.39 39879.62 1887.91 o
-8 16 0 15539.75 15113.49 1094.65 o
-5 16 0 7021.08 5476.46 782.60 o
-2 16 0 1621.85 1090.53 726.48 o
-16 17 0 22816.66 23132.17 2272.27 o
-13 17 0 1857.86 1092.41 1034.93 o
-10 17 0 66438.73 62083.91 2759.93 o
-7 17 0 34032.84 36678.44 2270.90 o
-4 17 0 91132.66 100217.29 4275.34 o
-1 17 0 25907.74 26375.60 2314.01 o
-15 18 0 885.86 0.00 768.70 o
-12 18 0 1353.21 1113.02 1113.02 o
-6 18 0 157.10 0.00 978.02 o
-3 18 0 6514.26 5666.20 1108.53 o
0 18 0 26127.08 25097.65 1675.57 o
-17 19 0 14565.20 17782.06 1301.67 o
-14 19 0 3735.10 2926.45 632.69 o
-11 19 0 17739.93 17781.13 849.32 o
-8 19 0 180.15 1092.45 1092.45 o
-5 19 0 3215.55 3988.83 731.92 o
-2 19 0 4589.65 4381.97 1103.15 o
-19 20 0 14656.83 13214.50 1113.92 o
-16 20 0 42480.85 35589.33 3250.31 o
-13 20 0 59889.39 60509.17 2659.42 o
-10 20 0 8471.53 10163.78 1872.96 o
-7 20 0 381.10 0.00 772.49 o
-4 20 0 6227.84 5496.81 993.20 o
-1 20 0 1671.09 2729.72 768.95 o
-18 21 0 39501.03 43296.77 4795.94 o
-15 21 0 1735.49 3596.03 729.44 o
-12 21 0 1983.68 2739.20 897.66 o
-9 21 0 22666.46 18053.68 1562.89 o
-6 21 0 519.91 1097.59 1097.59 o
-3 21 0 55728.64 60472.64 3894.36 o
0 21 0 9854.07 11230.21 2258.30 o
-20 22 0 534.29 182.61 772.27 o
-17 22 0 49.49 730.37 690.66 o
-14 22 0 47236.91 50222.21 1723.09 o
-11 22 0 22851.05 22313.64 1679.32 o
-8 22 0 3012.53 3952.83 919.66 o
-5 22 0 67803.91 63706.42 4745.60 o
-2 22 0 541.93 546.24 1545.00 o
-22 23 0 6908.55 6568.00 1552.84 o
-19 23 0 591.91 220.05 837.24 o
-16 23 0 9525.94 8505.51 898.79 o
-13 23 0 8348.21 9044.87 1097.08 o
-10 23 0 218.44 0.00 2164.47 o
-7 23 0 25110.78 25081.22 3315.51 o
-4 23 0 31336.17 31542.92 3943.02 o
-1 23 0 12061.75 11128.70 1050.28 o
-21 24 0 31876.04 35935.75 3199.42 o
-18 24 0 27174.76 29189.22 2326.88 o
-15 24 0 2331.88 3091.65 772.14 o
-12 24 0 4493.79 3814.17 1091.58 o
-9 24 0 6342.61 6246.56 1264.07 o
-3 24 0 39912.96 39061.48 3616.00 o
-23 25 0 13906.54 14837.34 2337.33 o
-20 25 0 298.45 445.15 1124.40 o
-17 25 0 28087.12 26618.04 1271.80 o
-14 25 0 3819.82 3814.52 1092.77 o
-11 25 0 15858.58 20368.78 7514.37 o
-8 25 0 3472.58 3633.91 1261.77 o
-2 25 0 2178.44 0.00 2185.23 o
-22 26 0 15685.02 13950.95 3117.77 o
-19 26 0 21295.22 22213.54 1244.53 o
-16 26 0 280.72 730.51 982.51 o
-13 26 0 792.51 0.00 627.79 o
-10 26 0 22816.85 21655.98 1903.60 o
-7 26 0 18627.95 20299.13 2342.60 o
-4 26 0 519.90 0.00 2174.73 o
-21 27 0 14912.15 14885.48 2340.56 o
-18 27 0 13803.16 14148.66 922.48 o
-15 27 0 20.70 0.00 972.52 o
-9 27 0 4570.50 3271.97 1091.49 o
-6 27 0 164.60 0.00 1544.89 o
-26 28 0 1458.74 0.00 3277.62 o
-20 28 0 8864.74 8909.26 3136.48 o
-17 28 0 36575.35 34801.79 6532.38 o
-14 28 0 880.29 866.04 1171.96 o
-11 28 0 7853.04 10189.57 1811.39 o
-8 28 0 1029.13 544.93 2731.28 o
-25 29 0 931.41 3267.28 3267.28 o
-22 29 0 1579.31 0.00 1123.18 o
-16 29 0 5487.37 6080.21 1639.33 o
-13 29 0 305.43 2890.44 1251.59 o
-10 29 0 107.31 0.00 2154.24 o
-7 29 0 2559.82 2405.64 1826.39 o
-24 30 0 1140.32 2209.43 2653.58 o
-15 30 0 16998.54 15173.39 2724.30 o
-12 30 0 1096.34 772.71 2366.48 o
-9 30 0 2822.40 0.00 2164.88 o
-6 30 0 9031.06 5117.57 1901.05 o
-14 31 0 2017.04 360.41 1872.72 o
-11 31 0 2109.13 135.53 1387.17 o
-5 3 1 163541.41 159279.19 2908.50 o
-2 3 1 45253.51 35782.75 2733.12 o
-7 4 1 140113.53 135221.59 2495.98 o
-1 4 1 83600.66 69042.23 7968.21 o
2 4 1 4433.00 4395.91 493.37 o
-9 5 1 96890.29 94843.52 2266.21 o
-6 5 1 204833.39 190724.78 4290.99 o
-3 5 1 425890.09 453716.50 8251.71 o
3 5 1 98847.79 96173.27 2751.88 o
-11 6 1 5771.45 5863.92 452.69 o
-8 6 1 423587.63 429175.28 10348.61 o
-5 6 1 65408.40 62269.07 3505.69 o
-2 6 1 86355.60 85139.85 1814.92 o
4 6 1 3674.46 3753.90 451.05 o
-13 7 1 660.84 1102.75 1102.75 o
-10 7 1 89295.56 87581.53 3369.69 o
-4 7 1 211.20 548.62 783.11 o
-1 7 1 8005.44 7098.58 780.36 o
2 7 1 3806.78 3892.75 776.06 o
5 7 1 41573.45 41225.14 2272.01 o
-15 8 1 151.95 0.00 636.62 o
-12 8 1 49539.99 49483.13 1732.40 o
-6 8 1 62322.08 59131.91 2563.50 o
-3 8 1 2414.98 3096.35 725.00 o
3 8 1 45843.52 45825.69 1625.95 o
6 8 1 16911.12 15290.68 2241.40 o
-17 9 1 7337.84 8757.18 738.37 o
-14 9 1 39359.23 35362.39 1028.89 o
-11 9 1 74134.80 75744.65 4414.82 o
-8 9 1 62808.47 59546.66 3349.50 o
-5 9 1 20157.84 20535.55 560.08 o
-2 9 1 227918.77 235950.77 9360.67 o
1 9 1 4525.16 4281.34 1072.89 o
4 9 1 3277.59 4370.33 632.65 o
7 9 1 6054.34 4949.20 772.96 o
-19 10 1 77159.29 76916.58 4196.91 o
-16 10 1 513.89 1099.22 634.61 o
-13 10 1 105331.57 104962.16 3719.94 o
-10 10 1 26673.77 28873.52 2277.06 o
-7 10 1 1114.83 1465.72 634.54 o
-4 10 1 3051.07 3177.99 496.14 o
-1 10 1 23143.13 21427.86 2153.04 o
2 10 1 47544.46 49527.52 3301.83 o
5 10 1 30029.44 29981.76 1616.52 o
8 10 1 143.21 0.00 1648.87 o
-21 11 1 32987.07 33575.74 1957.64 o
-18 11 1 1698.69 2180.20 1092.64 o
-15 11 1 28331.03 27512.77 2701.19 o
-12 11 1 6129.79 8543.22 1073.01 o
-9 11 1 4688.41 4932.02 772.68 o
-6 11 1 112857.45 115221.26 3108.37 o
-3 11 1 39622.07 38282.72 1334.74 o
0 11 1 6635.29 9668.51 1083.36 o
3 11 1 100281.51 111556.96 5610.46 o
6 11 1 4314.89 3217.69 1072.56 o
9 11 1 77465.20 82953.46 3332.88 o
-23 12 1 28424.09 34282.29 2433.88 o
-20 12 1 470.24 1633.61 772.50 o
-17 12 1 71838.63 66364.13 3249.22 o
-14 12 1 30741.87 31619.59 2797.84 o
-11 12 1 40298.49 37477.98 1875.54 o
-8 12 1 3689.10 3309.36 783.54 o
-5 12 1 12375.78 11318.62 1148.63 o
-2 12 1 5673.07 6152.48 1165.44 o
1 12 1 28.34 364.06 630.49 o
4 12 1 17969.90 18628.26 1554.81 o
7 12 1 22625.47 24399.78 2231.19 o
10 12 1 39773.20 41569.89 2581.55 o
-25 13 1 23443.51 23140.59 2315.33 o
-22 13 1 93261.05 98444.10 4640.20 o
-19 13 1 20053.67 20135.58 1389.00 o
-16 13 1 2244.22 1092.66 632.78 o
-13 13 1 759.41 1457.54 632.50 o
-10 13 1 28976.74 29340.84 1315.79 o
-7 13 1 6917.92 7033.67 641.16 o
-4 13 1 683.38 272.50 550.09 o
-1 13 1 66948.45 71540.04 2718.88 o
2 13 1 7124.71 8290.21 1304.82 o
5 13 1 16166.45 19832.13 1278.79 o
8 13 1 38026.00 43237.53 1690.48 o
11 13 1 33825.09 33392.83 2278.37 o
-27 14 1 36.24 543.66 1087.31 o
-24 14 1 15770.52 14392.45 1292.37 o
-21 14 1 2799.31 4006.67 1092.73 o
-18 14 1 3165.42 3979.98 732.13 o
-15 14 1 14767.12 14781.04 1554.17 o
-12 14 1 100240.47 104629.50 3360.50 o
-3 14 1 42040.14 39966.93 5648.10 o
0 14 1 6635.72 6233.43 635.05 o
3 14 1 624.59 364.08 630.54 o
6 14 1 42.26 1457.39 684.04 o
9 14 1 19895.83 20710.17 854.90 o
12 14 1 75.32 0.00 848.76 o
-29 15 1 624.57 0.00 1251.65 o
-26 15 1 1784.26 1354.56 884.45 o
-23 15 1 1091.79 2902.08 976.27 o
-20 15 1 594.25 0.00 734.37 o
-17 15 1 81.63 0.00 696.78 o
-14 15 1 5726.63 6481.67 1544.60 o
-11 15 1 198.63 732.74 866.89 o
-8 15 1 22201.87 21174.27 2780.33 o
-5 15 1 19405.73 15830.69 861.36 o
-2 15 1 105363.88 111032.31 4645.15 o
1 15 1 4637.45 5443.47 734.63 o
4 15 1 45293.76 49618.73 3580.10 o
7 15 1 3004.53 2960.28 656.80 o
10 15 1 1268.26 870.73 823.63 o
13 15 1 14476.65 8728.89 3281.00 o
-31 16 1 5824.36 7062.90 2303.91 o
-28 16 1 3973.21 3535.50 1090.20 o
-25 16 1 6986.52 5992.73 1542.22 o
-22 16 1 12089.44 14406.43 2161.78 o
-19 16 1 12810.10 11754.16 1593.65 o
-16 16 1 6423.17 6881.82 774.07 o
-13 16 1 6758.39 7461.10 653.14 o
-10 16 1 43226.59 46094.17 3346.70 o
-7 16 1 219.76 366.37 690.94 o
-4 16 1 172674.13 166122.69 3947.81 o
-1 16 1 10906.91 10776.44 910.93 o
2 16 1 15245.35 16193.85 1476.49 o
5 16 1 2035.93 1456.60 870.43 o
8 16 1 22082.43 20505.59 1946.56 o
11 16 1 10675.89 11824.06 2193.58 o
14 16 1 4147.36 2175.31 2175.31 o
-30 17 1 17522.32 14186.18 2316.77 o
-27 17 1 3978.20 3257.87 1090.19 o
-24 17 1 3898.96 4367.79 1265.78 o
-21 17 1 9720.30 8976.71 1102.27 o
-18 17 1 4618.74 3844.76 2247.19 o
-15 17 1 27500.80 27037.69 2345.23 o
-12 17 1 3042.60 3825.24 754.45 o
-9 17 1 22497.35 22790.98 938.36 o
-6 17 1 106899.86 115711.38 3911.68 o
-3 17 1 32011.96 30970.00 2113.56 o
0 17 1 7233.65 8253.63 1552.89 o
3 17 1 19626.49 20287.28 1380.94 o
6 17 1 26639.53 27328.73 2006.25 o
9 17 1 5961.46 6222.50 731.20 o
12 17 1 81.85 0.00 2174.65 o
15 17 1 7.32 0.00 3256.86 o
-29 18 1 1000.05 0.00 1541.42 o
-26 18 1 3343.76 1092.72 2175.24 o
-23 18 1 11331.18 15085.28 1965.80 o
-20 18 1 16091.97 17973.04 3621.69 o
-17 18 1 117658.34 131800.48 5869.13 o
-11 18 1 656.94 1095.82 630.70 o
-8 18 1 26238.22 28804.56 2283.65 o
-5 18 1 30041.24 28841.79 1591.47 o
-2 18 1 33.39 0.00 632.66 o
1 18 1 6145.83 3228.19 1072.66 o
4 18 1 4758.90 3530.64 934.69 o
7 18 1 14962.78 13359.19 1301.93 o
10 18 1 2100.50 1445.41 1251.74 o
13 18 1 648.89 1082.27 3257.01 o
-31 19 1 10335.90 9748.62 2606.68 o
-28 19 1 65.80 728.29 1255.54 o
-25 19 1 2195.98 1825.57 1102.84 o
-22 19 1 18800.84 17967.40 3160.10 o
-19 19 1 394.30 0.00 687.75 o
-16 19 1 61698.95 69832.86 3571.07 o
-13 19 1 3356.95 3364.77 720.50 o
-10 19 1 6662.14 7627.35 1012.71 o
-7 19 1 1077.92 659.19 732.13 o
-4 19 1 15045.31 13544.46 1279.15 o
-1 19 1 2654.69 1651.58 776.05 o
2 19 1 35668.51 37592.54 2834.24 o
5 19 1 5250.09 6012.79 1043.46 o
8 19 1 356.11 1246.69 1033.39 o
11 19 1 1164.35 5452.38 3277.55 o
-30 20 1 1439.97 1092.54 2195.29 o
-27 20 1 164.99 2195.09 2195.09 o
-24 20 1 139.38 0.00 978.01 o
-21 20 1 13093.18 16167.31 1207.51 o
-18 20 1 110664.84 107439.93 8019.90 o
-15 20 1 19193.06 23353.93 3345.04 o
-12 20 1 31382.84 34473.74 1938.27 o
-9 20 1 374.19 0.00 2751.59 o
-6 20 1 124.90 0.00 632.67 o
-3 20 1 27.55 0.00 547.48 o
0 20 1 571.93 1088.38 725.27 o
3 20 1 289.49 551.62 780.88 o
6 20 1 215.22 1653.67 1102.35 o
9 20 1 18398.14 18522.05 1733.35 o
-29 21 1 1336.12 1092.53 2179.96 o
-26 21 1 10128.97 5527.83 2217.26 o
-23 21 1 879.98 3348.99 2236.06 o
-20 21 1 249.10 666.37 742.53 o
-17 21 1 2005.00 1712.64 606.79 o
-14 21 1 578.27 626.70 608.07 o
-11 21 1 11258.47 11376.96 1276.62 o
-8 21 1 4221.99 3895.76 776.37 o
-5 21 1 18787.88 21873.04 1857.59 o
-2 21 1 376.42 220.11 734.27 o
1 21 1 5231.98 4404.71 1271.38 o
4 21 1 12040.95 11460.10 1198.09 o
7 21 1 5265.90 3160.23 1743.94 o
-31 22 1 10719.56 9900.58 3300.19 o
-28 22 1 4426.19 3828.44 1664.72 o
-25 22 1 1487.94 731.77 1267.47 o
-22 22 1 3950.07 4809.44 1283.35 o
-19 22 1 23467.86 27176.88 1834.11 o
-16 22 1 15905.28 14585.56 947.27 o
-13 22 1 31306.55 33462.75 1646.56 o
-10 22 1 13602.00 14006.10 1276.84 o
-7 22 1 2599.80 2187.01 1263.64 o
-4 22 1 75502.45 82910.85 6070.28 o
-1 22 1 6154.98 6547.84 977.62 o
2 22 1 1854.17 0.00 1000.91 o
5 22 1 5819.14 8136.28 4509.55 o
-30 23 1 26887.73 20723.93 6996.79 o
-24 23 1 28625.29 28958.84 2283.12 o
-21 23 1 4744.37 3978.39 822.36 o
-18 23 1 19091.82 17902.70 1491.74 o
-15 23 1 732.71 880.07 521.77 o
-12 23 1 37014.06 38724.42 1886.51 o
-9 23 1 2930.00 4370.88 2185.44 o
-6 23 1 1031.87 1819.69 978.99 o
-3 23 1 286.06 0.00 731.51 o
0 23 1 16168.49 14624.76 929.66 o
3 23 1 5187.07 3864.65 1588.23 o
-29 24 1 10826.09 11024.76 3310.49 o
-23 24 1 2228.19 1097.62 1544.02 o
-20 24 1 966.32 1473.61 784.88 o
-17 24 1 2633.62 1725.37 731.39 o
-14 24 1 19250.41 18295.81 1766.96 o
-11 24 1 386.18 0.00 821.93 o
-8 24 1 15560.22 15428.36 1278.83 o
-5 24 1 11379.31 11694.66 1557.25 o
-2 24 1 4822.07 4876.80 1849.55 o
1 24 1 25253.08 24927.44 1895.45 o
-25 25 1 263.46 0.00 2215.52 o
-22 25 1 575.20 1030.00 946.11 o
-19 25 1 7288.77 5584.87 810.92 o
-16 25 1 796.24 1817.27 872.93 o
-13 25 1 12392.88 10299.60 1264.71 o
-10 25 1 462.67 0.00 977.13 o
-7 25 1 664.68 0.00 1087.38 o
-4 25 1 1472.11 0.00 2205.53 o
-1 25 1 14235.16 12346.83 2258.82 o
-24 26 1 18373.32 14548.63 3373.89 o
-21 26 1 1659.73 2218.20 1061.94 o
-18 26 1 13035.83 13645.79 1290.80 o
-15 26 1 8237.04 7828.77 985.87 o
-12 26 1 1526.18 0.00 1102.41 o
-9 26 1 874.58 317.93 940.24 o
-6 26 1 6948.34 6558.21 2196.29 o
-3 26 1 2411.91 1113.05 2226.10 o
3 26 1 13422.07 8757.91 3280.38 o
-23 27 1 12911.97 11067.82 2238.09 o
-20 27 1 2300.20 2504.25 908.76 o
-17 27 1 92.01 0.00 1740.36 o
-14 27 1 123.10 180.79 780.74 o
-11 27 1 34104.82 29562.50 5259.52 o
-8 27 1 3763.54 2731.64 1545.18 o
-5 27 1 1255.76 0.00 2205.48 o
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