#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:59:25 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180888 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102885.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_2102885_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                   28.1341
_cell_length_b                   28.1341
_cell_length_c                   9.0240
_exptl_crystal_F_000             3744.00
_reflns_d_resolution_high        0.8394
_cod_data_source_file            bm5045Br~Isup6.hkl
_cod_data_source_block           Br~I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            920.37
_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 15368.27 16007.63 758.91 o
-3 6 0 5759.66 6212.20 263.23 o
-5 7 0 64881.38 61222.22 2257.39 o
-7 8 0 8510.16 8755.53 282.19 o
-4 8 0 305832.97 315913.97 21637.41 o
-1 8 0 13216.58 14343.36 667.95 o
-6 9 0 219301.31 211393.30 12626.36 o
-3 9 0 3598.53 3048.35 192.71 o
0 9 0 22521.77 24568.33 1232.82 o
-8 10 0 58160.47 53489.17 2225.36 o
-5 10 0 369656.69 379157.94 24708.78 o
-2 10 0 4843.03 6215.52 823.57 o
-10 11 0 103690.59 95709.37 6664.81 o
-7 11 0 28752.69 27032.04 1375.41 o
-4 11 0 282434.56 330597.38 23681.17 o
-1 11 0 24116.96 22830.37 1020.94 o
-9 12 0 101017.93 106022.30 5715.92 o
-6 12 0 127560.40 132378.83 9474.97 o
-3 12 0 224641.06 210015.08 30648.57 o
0 12 0 55.78 332.48 70.00 o
-11 13 0 25601.69 26078.90 783.51 o
-8 13 0 7254.63 6678.10 403.14 o
-5 13 0 104761.70 106908.78 5248.71 o
-2 13 0 424356.00 466169.84 47199.26 o
-13 14 0 180607.59 170028.94 7022.70 o
-10 14 0 7870.17 8868.92 350.55 o
-7 14 0 201543.06 190564.91 10835.22 o
-4 14 0 319346.38 323462.38 40463.12 o
-1 14 0 26.09 227.49 65.78 o
-12 15 0 56557.45 51502.37 2369.96 o
-9 15 0 31821.36 27964.18 1162.24 o
-6 15 0 283055.47 310937.38 19477.43 o
-3 15 0 49728.71 55713.28 4839.86 o
0 15 0 7856.54 7580.37 604.54 o
-11 16 0 48518.40 42742.93 2030.33 o
-8 16 0 101558.71 100409.30 5706.09 o
-5 16 0 9533.18 10748.03 981.66 o
-2 16 0 50757.38 54222.86 1986.97 o
-16 17 0 80260.15 58004.11 2551.97 o
-13 17 0 135826.86 156325.58 6981.22 o
-10 17 0 87573.11 85360.92 3322.75 o
-7 17 0 76125.78 80670.44 3777.27 o
-4 17 0 1930.47 2062.42 109.60 o
-1 17 0 62356.30 65382.16 3525.66 o
-12 18 0 16466.16 17142.99 736.96 o
-9 18 0 75761.98 74358.88 3721.49 o
-6 18 0 4535.71 5272.15 411.53 o
-3 18 0 22556.19 24821.67 849.46 o
0 18 0 45026.06 38452.99 1532.48 o
-17 19 0 286.75 244.99 157.50 o
-14 19 0 27036.58 27640.85 1247.62 o
-11 19 0 24874.36 25105.04 1141.94 o
-8 19 0 81199.63 79654.34 3030.91 o
-5 19 0 10962.88 13116.77 981.60 o
-2 19 0 66485.06 74279.40 1875.85 o
-19 20 0 1072.06 1610.12 280.02 o
-16 20 0 67642.97 73541.82 2544.46 o
-13 20 0 182.76 349.98 139.99 o
-10 20 0 17497.43 18142.12 929.92 o
-7 20 0 124923.90 130176.22 9599.16 o
-4 20 0 134371.23 160098.00 5419.30 o
-1 20 0 997.23 857.56 245.02 o
-18 21 0 329287.69 176853.80 7233.43 o
-15 21 0 2532.96 2713.29 227.57 o
-12 21 0 91987.62 104051.05 4574.84 o
-9 21 0 6735.26 6270.71 560.51 o
-6 21 0 5065.96 6331.77 252.16 o
-3 21 0 31305.79 36978.79 1019.24 o
0 21 0 2019.99 2257.93 280.05 o
-20 22 0 3273.99 1960.68 210.07 o
-17 22 0 204810.25 220120.64 9831.47 o
-14 22 0 2509.90 2625.73 210.06 o
-11 22 0 18039.88 16244.78 806.98 o
-8 22 0 41950.53 41380.70 2279.23 o
-5 22 0 986.10 1353.93 131.58 o
-2 22 0 429.85 1032.48 367.49 o
-22 23 0 4032.74 3326.38 262.61 o
-16 23 0 34675.11 46899.24 1722.69 o
-13 23 0 14989.15 17165.73 999.43 o
-10 23 0 12878.23 13742.73 631.04 o
-7 23 0 125439.55 137003.78 6295.98 o
-4 23 0 18542.61 21153.07 1034.85 o
-1 23 0 47916.07 39247.12 1935.96 o
-21 24 0 47249.95 22806.62 1161.45 o
-18 24 0 37100.29 21187.27 14854.85 o
-15 24 0 25422.01 29230.33 1369.35 o
-12 24 0 17440.15 18327.47 789.22 o
-9 24 0 29796.91 29421.71 2661.18 o
-6 24 0 42771.73 46879.15 3096.20 o
-3 24 0 78961.07 80476.17 4274.63 o
0 24 0 3753.65 2941.05 350.13 o
-23 25 0 3445.06 2468.29 280.09 o
-20 25 0 4055.78 1365.56 175.07 o
-17 25 0 127.22 402.48 104.99 o
-14 25 0 55858.91 64542.57 3559.27 o
-11 25 0 2043.37 2467.95 210.04 o
-8 25 0 105127.98 120518.05 6220.69 o
-5 25 0 51.58 384.98 332.48 o
-2 25 0 32106.73 35142.79 2493.89 o
-25 26 0 10431.78 5413.22 473.00 o
-22 26 0 13949.42 6572.38 297.95 o
-16 26 0 624.09 822.50 157.50 o
-13 26 0 1183.91 1102.58 227.52 o
-10 26 0 15642.03 15991.53 1472.65 o
-7 26 0 21141.12 25505.81 1196.73 o
-4 26 0 31769.40 35562.09 1949.33 o
-1 26 0 15611.86 12269.83 946.53 o
-24 27 0 27808.09 15041.37 1000.42 o
-21 27 0 4174.57 1610.64 157.56 o
-18 27 0 37610.10 12762.79 21862.32 o
-15 27 0 51889.16 62230.92 3749.70 o
-12 27 0 36212.03 40170.57 2899.45 o
-9 27 0 52977.01 61278.19 2614.44 o
-6 27 0 10693.55 12474.02 893.50 o
-3 27 0 29639.51 26015.97 1913.46 o
0 27 0 1041.47 962.54 192.51 o
-26 28 0 4570.33 2678.57 280.11 o
-23 28 0 6841.24 2871.90 227.65 o
-20 28 0 1033.40 280.01 87.50 o
-17 28 0 16386.68 4383.81 7625.97 o
-14 28 0 5886.49 7161.76 787.97 o
-11 28 0 78168.65 78451.76 6425.25 o
-8 28 0 25533.12 30832.38 1212.87 o
-5 28 0 2958.05 3185.78 402.60 o
-2 28 0 962.89 1015.03 245.01 o
-28 29 0 7659.31 4990.93 507.85 o
-25 29 0 60.15 35.00 122.49 o
-19 29 0 2732.24 1970.50 1636.62 o
-16 29 0 5411.23 6110.69 490.26 o
-13 29 0 10428.01 15037.85 32663.72 o
-10 29 0 81390.57 86838.35 4493.84 o
-7 29 0 3659.81 4533.94 595.19 o
-4 29 0 10022.19 9914.49 1015.97 o
-1 29 0 27583.82 21792.69 1193.16 o
-27 30 0 138.12 0.00 157.49 o
-18 30 0 580.27 320.49 280.00 o
-15 30 0 33452.97 45694.01 2160.02 o
-12 30 0 1508.68 1714.85 184.90 o
-9 30 0 6050.02 7371.63 682.88 o
-6 30 0 19.00 524.96 297.48 o
-3 30 0 61.53 384.98 209.99 o
-26 31 0 4117.35 1575.52 262.59 o
-23 31 0 92.91 0.00 87.49 o
-20 31 0 629.64 856.67 638.75 o
-17 31 0 11030.83 5330.44 6622.10 o
-14 31 0 10399.34 14691.45 6446.49 o
-11 31 0 560.44 1556.48 283.80 o
-8 31 0 14701.69 16963.87 1349.40 o
-5 31 0 1865.14 1890.21 332.54 o
-19 32 0 73.85 52.50 52.50 o
-16 32 0 7673.12 3635.55 4561.97 o
-13 32 0 6167.31 8439.64 437.74 o
-10 32 0 5555.07 7966.33 490.24 o
-18 33 0 182.02 139.99 52.50 o
-15 33 0 3487.26 645.02 1654.20 o
-12 33 0 4012.70 870.47 2030.65 o
1 3 1 43012.45 21483.47 20620.60 o
-4 4 1 53449.41 34796.29 9651.76 o
-1 4 1 7022.26 3972.98 2872.49 o
2 4 1 179117.28 179647.17 5649.77 o
-9 5 1 67748.24 68729.30 2635.99 o
-6 5 1 325130.09 238062.72 90070.89 o
-3 5 1 122640.06 125363.90 4425.63 o
0 5 1 204806.45 186232.81 7978.44 o
3 5 1 8397.82 8687.86 241.83 o
-11 6 1 426208.81 412437.19 36919.04 o
-8 6 1 184374.73 185775.34 7264.36 o
-5 6 1 847080.31 1007788.19 65100.41 o
-2 6 1 2785.51 2884.73 227.76 o
1 6 1 68989.56 65733.09 1763.24 o
4 6 1 28323.68 26294.71 1040.69 o
-13 7 1 10487.83 11141.64 482.35 o
-7 7 1 51093.56 51725.50 1913.41 o
-4 7 1 294586.38 325388.41 21331.86 o
-1 7 1 6649.41 6704.19 257.16 o
2 7 1 341710.94 356277.72 15829.16 o
5 7 1 2307.31 3451.50 577.78 o
-15 8 1 168160.13 173443.70 10064.40 o
-12 8 1 5932.04 3965.03 955.03 o
-9 8 1 105639.24 111878.88 4920.72 o
-3 8 1 227383.20 230141.14 8561.43 o
0 8 1 590610.38 571846.44 31853.58 o
3 8 1 81046.97 79936.41 3586.30 o
6 8 1 233580.63 242584.34 10806.42 o
-17 9 1 86404.83 85222.85 3836.63 o
-14 9 1 60936.37 57717.88 4978.91 o
-11 9 1 2304.82 2852.50 157.58 o
-5 9 1 141226.47 146223.75 8287.84 o
-2 9 1 16732.02 13242.54 597.94 o
1 9 1 1553.43 2122.57 166.31 o
4 9 1 4726.89 3848.90 151.51 o
7 9 1 936.89 862.63 201.27 o
-19 10 1 28261.26 31040.97 1300.70 o
-16 10 1 51361.73 46767.57 5254.83 o
-13 10 1 145114.63 135502.23 14547.32 o
-10 10 1 42512.77 46933.74 1927.57 o
-7 10 1 300989.88 347883.84 27078.85 o
-4 10 1 86009.82 88581.06 5985.45 o
-1 10 1 2875.08 2399.13 175.12 o
2 10 1 38995.23 34470.23 1156.00 o
5 10 1 84505.43 85070.10 3557.54 o
8 10 1 23176.91 23222.37 1036.40 o
-21 11 1 154880.56 141938.73 29915.71 o
-18 11 1 48.59 166.24 209.99 o
-15 11 1 16895.12 17355.88 1676.51 o
-12 11 1 145785.97 165220.50 9332.35 o
-9 11 1 85763.06 99995.19 5681.34 o
-6 11 1 9065.52 6560.03 473.59 o
-3 11 1 46015.65 40750.29 1646.30 o
0 11 1 121546.45 119027.09 9880.30 o
3 11 1 94646.20 94589.72 4119.00 o
6 11 1 114858.10 125149.44 4908.13 o
9 11 1 12155.36 13796.80 631.11 o
-23 12 1 41370.54 42246.77 10601.05 o
-20 12 1 49221.54 43309.11 6584.01 o
-17 12 1 6231.49 6572.74 1392.64 o
-14 12 1 161173.83 177544.02 8641.76 o
-11 12 1 25001.58 30051.74 1565.93 o
-8 12 1 41254.29 45422.69 1222.55 o
-2 12 1 152191.31 149396.89 7870.61 o
1 12 1 254986.41 244470.69 14827.73 o
4 12 1 444183.59 456357.25 20932.90 o
7 12 1 55520.38 55069.86 2930.00 o
10 12 1 27547.01 31126.07 1545.76 o
-25 13 1 11180.12 9518.00 1945.05 o
-22 13 1 43060.91 37980.75 4928.73 o
-19 13 1 10094.14 9550.56 557.39 o
-16 13 1 55277.80 58179.82 2561.82 o
-13 13 1 2328.38 2223.36 297.62 o
-10 13 1 461822.97 534841.25 31136.64 o
-7 13 1 2938.68 2729.88 166.35 o
-4 13 1 3467.66 4220.42 245.17 o
-1 13 1 1581.96 2608.16 192.55 o
2 13 1 347995.97 362805.91 15404.78 o
5 13 1 1556.63 2052.53 280.05 o
8 13 1 14125.90 16113.95 613.70 o
11 13 1 20854.58 18863.95 7693.73 o
-27 14 1 2713.38 2979.94 323.83 o
-24 14 1 13060.40 12864.12 902.69 o
-21 14 1 21823.74 20656.68 484.57 o
-18 14 1 24599.36 26456.23 1036.47 o
-15 14 1 23307.45 27902.96 983.98 o
-12 14 1 75409.80 86074.55 3515.42 o
-9 14 1 83281.31 77060.65 4636.50 o
-3 14 1 219476.30 205348.33 10111.37 o
0 14 1 47500.36 48381.35 2524.09 o
3 14 1 100415.43 105967.15 4220.45 o
6 14 1 9589.58 10952.22 490.66 o
9 14 1 14358.26 16532.71 736.35 o
12 14 1 27784.91 24455.76 8945.24 o
-29 15 1 25897.87 27963.07 1991.72 o
-26 15 1 29390.58 35040.99 1246.77 o
-23 15 1 786.18 876.08 67.91 o
-20 15 1 71052.11 81943.66 3005.49 o
-17 15 1 161858.23 200192.92 7683.16 o
-14 15 1 35567.56 43917.04 1778.52 o
-11 15 1 78547.22 76594.88 3640.61 o
-8 15 1 7240.75 6502.38 1270.47 o
-5 15 1 41097.21 37479.84 1534.47 o
-2 15 1 39514.93 42880.67 2062.08 o
1 15 1 363.70 769.99 122.50 o
4 15 1 12446.23 13275.98 451.34 o
7 15 1 71.83 139.99 139.99 o
10 15 1 7058.36 4824.53 2250.55 o
13 15 1 104303.09 90681.98 26633.80 o
-31 16 1 3753.23 4418.35 302.83 o
-28 16 1 450.43 951.56 138.71 o
-25 16 1 6.74 155.23 54.15 o
-22 16 1 31792.28 34145.52 1370.74 o
-19 16 1 255513.48 310500.53 12905.00 o
-16 16 1 27589.11 35470.68 1599.52 o
-13 16 1 7120.63 6517.67 402.97 o
-10 16 1 23335.33 18517.61 2750.29 o
-7 16 1 57924.43 58486.05 3041.91 o
-4 16 1 19676.43 18174.89 790.21 o
-1 16 1 8653.09 10461.87 613.34 o
2 16 1 225.80 577.48 139.99 o
5 16 1 34626.90 39456.09 1705.54 o
8 16 1 26396.73 28179.14 1369.45 o
11 16 1 132199.28 91480.87 45049.18 o
14 16 1 57771.32 59876.70 11998.32 o
-33 17 1 22556.08 28761.59 2595.56 o
-30 17 1 4146.94 5232.40 253.06 o
-27 17 1 49.38 183.74 59.81 o
-24 17 1 63820.64 9621.06 31898.78 o
-21 17 1 43714.21 55045.86 1830.75 o
-18 17 1 269678.72 351849.19 17318.67 o
-15 17 1 14830.20 15383.21 701.63 o
-12 17 1 102816.76 90651.20 13379.84 o
-9 17 1 169.20 495.89 104.63 o
-6 17 1 25787.92 23691.87 764.59 o
-3 17 1 18277.69 21167.21 982.89 o
0 17 1 23854.03 24588.07 948.40 o
3 17 1 23701.14 24258.09 956.87 o
6 17 1 1854.86 2537.93 262.54 o
9 17 1 53787.21 34121.13 21932.91 o
12 17 1 2699.67 4283.73 1452.82 o
15 17 1 7693.76 8817.58 1059.50 o
-32 18 1 13880.10 14404.06 1489.47 o
-29 18 1 3160.46 3888.23 174.39 o
-26 18 1 27940.28 32566.51 2054.06 o
-23 18 1 37116.05 46133.77 2162.52 o
-20 18 1 96474.59 125130.44 4876.13 o
-17 18 1 5226.03 6619.71 542.89 o
-14 18 1 6650.70 6761.68 490.48 o
-11 18 1 21386.65 16445.24 5004.76 o
-8 18 1 46746.79 24695.99 15262.48 o
-5 18 1 123952.16 117982.22 6103.45 o
-2 18 1 25644.13 27633.51 1299.99 o
1 18 1 2574.04 2730.81 157.55 o
4 18 1 189621.80 208837.23 11940.73 o
7 18 1 131.16 454.98 157.49 o
10 18 1 54979.10 34911.19 23529.69 o
13 18 1 2054.05 1430.71 192.53 o
-31 19 1 295.94 507.48 279.99 o
-28 19 1 67596.05 77620.66 4777.47 o
-25 19 1 12834.09 13389.54 771.13 o
-22 19 1 23444.66 27942.29 1421.69 o
-19 19 1 709.52 1435.04 350.01 o
-16 19 1 7667.91 7603.11 543.08 o
-13 19 1 58487.55 42077.33 12333.50 o
-10 19 1 311884.88 187948.92 97110.82 o
-7 19 1 76803.95 84013.83 2662.82 o
-4 19 1 161754.05 173336.19 10268.98 o
-1 19 1 20769.71 23482.53 1228.53 o
2 19 1 11277.69 12670.51 648.42 o
8 19 1 813.82 488.08 315.01 o
11 19 1 23078.22 23103.78 10515.95 o
14 19 1 2539.08 1750.31 245.04 o
-33 20 1 2875.68 3378.21 472.60 o
-30 20 1 1029.70 787.53 210.01 o
-27 20 1 140.34 594.97 384.98 o
-24 20 1 500.99 1907.48 350.00 o
-21 20 1 10690.12 11109.63 735.97 o
-18 20 1 721.18 507.51 262.51 o
-15 20 1 2182.86 1312.83 315.08 o
-12 20 1 64881.99 41251.60 16670.47 o
-9 20 1 140645.88 140701.45 7075.27 o
-6 20 1 928.50 1033.93 126.01 o
-3 20 1 27449.64 30846.83 1932.32 o
0 20 1 528.60 437.50 140.00 o
9 20 1 7721.76 4737.38 3406.32 o
12 20 1 8617.00 5604.43 280.22 o
-32 21 1 33.22 314.98 262.48 o
-29 21 1 280.09 524.98 244.99 o
-26 21 1 21601.34 28733.42 1385.80 o
-23 21 1 641.14 945.01 490.00 o
-20 21 1 30417.61 32289.68 1616.24 o
-17 21 1 73205.79 56997.53 2279.90 o
-14 21 1 4563.67 4005.48 1523.38 o
-11 21 1 103839.09 54067.25 32651.53 o
-8 21 1 48227.55 23942.03 16188.95 o
-5 21 1 839.40 770.04 111.01 o
-2 21 1 98281.87 85528.48 26871.51 o
1 21 1 285.12 577.48 105.00 o
10 21 1 4444.10 1733.34 1576.23 o
-31 22 1 19027.78 19759.00 1893.50 o
-28 22 1 1918.59 1767.74 385.05 o
-25 22 1 19974.96 24887.69 1490.81 o
-22 22 1 425.46 105.00 262.50 o
-19 22 1 90707.90 80370.06 3292.69 o
-16 22 1 10261.26 6168.08 350.46 o
-13 22 1 215344.03 115575.22 70535.09 o
-10 22 1 35172.23 20588.43 15201.31 o
-7 22 1 1000.08 1217.70 132.49 o
-4 22 1 6971.13 7213.67 1085.92 o
-1 22 1 42728.58 36873.66 13756.75 o
8 22 1 9.87 70.00 87.49 o
-30 23 1 35201.61 46450.74 4214.81 o
-27 23 1 26996.94 34170.01 2070.91 o
-24 23 1 16238.23 17619.21 1122.02 o
-21 23 1 12.63 314.98 244.98 o
-18 23 1 18932.24 13015.42 719.18 o
-15 23 1 15254.98 8257.64 5058.52 o
-12 23 1 67763.91 32757.30 22864.89 o
-9 23 1 31096.75 19202.01 10296.35 o
-6 23 1 107084.34 114868.05 3370.45 o
-3 23 1 3764.18 3622.66 428.92 o
0 23 1 62063.34 32554.92 21829.94 o
3 23 1 3289.03 1053.44 288.84 o
-32 24 1 27677.73 36513.26 1421.23 o
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