#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102883.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_2102883_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                   27.3197
_cell_length_b                   27.3197
_cell_length_c                   9.2582
_exptl_crystal_F_000             3420.00
_reflns_d_resolution_high        0.8395
_[local]_cod_data_source_file    bm5045Br~Brsup2.hkl
_[local]_cod_data_source_block   Br~Br
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            684.48
_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
-4 5 0 688.44 282.77 108.76 o
-3 6 0 5167.11 4765.35 137.42 o
-5 7 0 27578.04 29545.87 1133.18 o
-2 7 0 14511.80 13361.97 622.23 o
-4 8 0 253145.25 244596.11 7152.14 o
-6 9 0 21783.17 20685.88 1009.28 o
-3 9 0 180308.19 164954.34 9860.05 o
-5 10 0 201067.84 196806.95 8260.34 o
-7 11 0 114348.67 108545.41 6429.81 o
-4 11 0 38890.71 35220.02 2679.81 o
-9 12 0 45213.25 44825.94 2140.37 o
-6 12 0 45499.95 46413.82 1840.20 o
-3 12 0 73352.02 82778.34 4163.28 o
-11 13 0 342723.28 347962.22 22656.59 o
-8 13 0 6197.32 5285.67 378.48 o
-5 13 0 32711.56 29821.61 1483.47 o
-13 14 0 27816.99 22381.20 9242.31 o
-10 14 0 154911.48 145381.42 11915.59 o
-7 14 0 34281.00 38561.45 1605.28 o
-4 14 0 2937.63 4868.03 361.08 o
-1 14 0 76751.60 73151.02 2792.92 o
-9 15 0 83952.72 84484.48 2689.59 o
-6 15 0 40255.96 38430.93 1861.95 o
0 15 0 2845.65 2238.85 345.85 o
-14 16 0 6261.28 5284.86 1722.74 o
-11 16 0 7402.67 7137.73 303.51 o
-8 16 0 71279.97 34652.69 32692.84 o
-2 16 0 1728.79 1905.45 321.93 o
-16 17 0 21294.82 11487.81 4162.72 o
-13 17 0 3432.96 3453.53 261.47 o
-1 17 0 107976.81 121257.13 4789.73 o
-15 18 0 106.63 60.90 461.14 o
-12 18 0 22.10 139.21 282.77 o
-9 18 0 28921.31 31927.17 1518.27 o
-6 18 0 6612.30 6064.38 556.84 o
-3 18 0 28760.68 31322.47 1261.60 o
0 18 0 44142.00 47518.82 1539.28 o
-17 19 0 37503.81 22622.10 6799.41 o
-14 19 0 47106.37 51186.50 6880.07 o
-11 19 0 45962.88 50764.16 2466.65 o
-8 19 0 4838.12 4798.43 413.28 o
-5 19 0 14504.08 16231.13 1118.04 o
-2 19 0 20602.82 16421.23 4641.21 o
-19 20 0 5340.05 3356.29 1366.01 o
-16 20 0 40678.88 34122.96 11004.19 o
-13 20 0 83210.97 90120.18 13118.46 o
-10 20 0 6979.67 7806.29 478.54 o
-7 20 0 7074.16 9279.28 700.41 o
-1 20 0 21120.82 17162.11 1013.63 o
-18 21 0 23572.73 11092.20 9381.52 o
-15 21 0 5541.04 4782.87 937.50 o
-12 21 0 13508.51 11049.12 1848.90 o
-9 21 0 41930.63 42068.55 1576.16 o
-6 21 0 124.67 551.93 209.86 o
-3 21 0 94360.20 89460.47 5015.95 o
0 21 0 2246.81 793.35 376.30 o
-20 22 0 14119.35 7734.91 522.04 o
-17 22 0 3217.24 3288.86 508.99 o
-14 22 0 86530.19 103899.26 6673.43 o
-11 22 0 469.18 1035.02 199.08 o
-8 22 0 1607.58 1888.05 400.23 o
-5 22 0 66888.62 69139.47 5076.85 o
-2 22 0 3501.08 1038.64 129.44 o
-19 23 0 1956.73 786.42 349.89 o
-16 23 0 25906.27 30696.02 2310.03 o
-13 23 0 9573.39 9405.44 761.31 o
-10 23 0 1044.86 1151.73 193.18 o
-7 23 0 22920.21 24308.02 2088.16 o
-4 23 0 54643.09 56499.26 3057.38 o
-1 23 0 24753.42 13554.55 5503.51 o
-21 24 0 30861.33 12115.71 683.00 o
-18 24 0 41984.68 47565.73 2194.48 o
-15 24 0 830.04 298.71 268.10 o
-12 24 0 12103.80 10649.64 965.78 o
-9 24 0 52638.76 57952.54 2403.93 o
-6 24 0 28160.88 31500.06 1017.02 o
-3 24 0 17687.08 7776.65 3544.15 o
0 24 0 930.07 1292.45 240.84 o
-23 25 0 18134.52 9327.71 3117.31 o
-20 25 0 40.60 69.61 91.36 o
-17 25 0 56547.91 60974.41 5337.87 o
-14 25 0 11078.93 13119.17 641.68 o
-8 25 0 12729.03 13986.68 2677.64 o
-5 25 0 4567.19 3449.82 482.89 o
-2 25 0 6666.55 2349.65 2542.78 o
-25 26 0 9124.04 3389.37 1851.07 o
-22 26 0 57574.32 13660.25 29686.93 o
-19 26 0 11152.32 12657.43 1969.23 o
-16 26 0 6835.31 6644.92 476.06 o
-13 26 0 112.33 251.30 365.43 o
-10 26 0 47686.55 52004.05 2658.52 o
-7 26 0 15582.23 18416.00 1115.03 o
-4 26 0 5680.50 2869.49 2016.32 o
-1 26 0 109.10 0.00 113.29 o
-24 27 0 2585.76 1374.91 571.19 o
-21 27 0 22244.21 9565.61 10164.58 o
-18 27 0 5099.36 3815.62 426.39 o
-15 27 0 5475.56 6126.74 559.02 o
-12 27 0 22321.90 23864.20 2575.40 o
-9 27 0 8474.63 10315.46 711.17 o
-6 27 0 12112.38 15243.53 1070.18 o
-3 27 0 18476.30 5523.55 7802.34 o
0 27 0 9099.50 1578.69 930.97 o
-26 28 0 457.09 424.92 192.04 o
-23 28 0 9013.33 5251.71 1930.85 o
-20 28 0 9298.90 9735.94 679.19 o
-17 28 0 12987.45 14557.51 916.64 o
-14 28 0 105.52 238.90 201.71 o
-11 28 0 4320.52 3641.24 569.90 o
-8 28 0 2750.03 2301.33 482.89 o
-5 28 0 300.77 0.00 326.28 o
-2 28 0 8985.58 3634.86 3049.59 o
-25 29 0 3120.35 1222.45 191.42 o
-22 29 0 24.02 20.87 86.56 o
-19 29 0 39656.91 48471.09 3028.30 o
-16 29 0 12949.15 13794.21 877.92 o
-13 29 0 916.32 1256.02 276.95 o
-10 29 0 321.52 208.82 382.83 o
-7 29 0 845.19 1596.58 356.73 o
-4 29 0 394.16 233.13 301.04 o
-24 30 0 2222.45 500.29 108.76 o
-21 30 0 25054.21 26115.11 2975.64 o
-15 30 0 28153.30 37051.88 2962.58 o
-12 30 0 4524.76 6316.70 587.30 o
-9 30 0 10760.17 10727.95 1091.94 o
-23 31 0 550.37 239.27 91.36 o
-17 31 0 1127.08 735.21 452.44 o
-14 31 0 5214.34 5568.44 535.09 o
-11 31 0 3372.79 3510.73 491.59 o
-19 32 0 1180.62 1196.34 465.49 o
-13 32 0 2733.24 3971.86 469.84 o
-5 3 1 45856.30 47649.31 2888.63 o
-7 4 1 125829.42 116219.43 5329.17 o
2 4 1 3759.90 2801.74 181.82 o
-9 5 1 119065.50 107792.81 5603.24 o
0 5 1 80777.37 81830.65 2577.32 o
-11 6 1 3117.14 1622.68 247.97 o
-5 6 1 113115.09 108024.80 3269.16 o
-2 6 1 140077.88 141732.13 6566.66 o
1 6 1 2749.55 2923.43 261.02 o
4 6 1 18841.47 18954.45 1004.93 o
-13 7 1 583.17 891.82 261.02 o
-10 7 1 184998.70 194599.58 10732.30 o
-7 7 1 1120.22 1022.33 156.61 o
-4 7 1 3540.71 3779.55 802.64 o
-1 7 1 5755.83 5203.01 334.98 o
2 7 1 760.36 1577.21 282.77 o
-12 8 1 110348.23 108632.44 5920.82 o
-9 8 1 1509.85 2501.45 230.57 o
-3 8 1 41929.91 40534.76 1574.17 o
3 8 1 18772.37 18719.53 1144.14 o
6 8 1 1747.88 922.27 308.87 o
-17 9 1 30790.89 33362.79 1265.95 o
-11 9 1 130786.72 129018.15 5894.72 o
-5 9 1 29155.20 31857.57 1361.66 o
-2 9 1 255879.67 240664.88 9982.11 o
-19 10 1 100090.27 82896.33 10812.78 o
-10 10 1 34652.64 37164.98 1844.55 o
-7 10 1 772.02 395.57 130.71 o
-4 10 1 4928.13 4854.78 585.12 o
8 10 1 321.11 182.64 189.53 o
-21 11 1 13352.64 11742.17 861.37 o
-6 11 1 333938.50 324341.09 11569.71 o
-3 11 1 60546.83 62014.15 3275.81 o
6 11 1 19327.90 19794.06 1009.28 o
9 11 1 72507.64 70450.01 10723.60 o
-23 12 1 20452.95 19011.95 1827.46 o
-20 12 1 73.33 286.21 256.73 o
-5 12 1 5036.36 6104.19 261.26 o
4 12 1 5957.46 4039.39 1768.41 o
7 12 1 74416.01 68832.22 16668.34 o
10 12 1 7306.05 4939.02 387.18 o
-25 13 1 28401.35 27285.40 2022.91 o
-22 13 1 136165.00 127204.05 8931.26 o
-13 13 1 7066.16 7357.69 441.56 o
-10 13 1 75679.59 76030.96 3615.14 o
-7 13 1 825.51 800.98 152.50 o
-4 13 1 575.99 565.54 204.47 o
-1 13 1 73307.44 80711.92 3401.97 o
2 13 1 12038.31 16061.47 748.26 o
5 13 1 46162.62 32429.53 16483.45 o
8 13 1 66332.18 61650.18 15548.13 o
11 13 1 53818.77 48481.24 7318.97 o
-27 14 1 42.20 111.03 230.54 o
-24 14 1 30256.58 31379.03 3423.72 o
-21 14 1 6582.22 5328.07 376.74 o
-15 14 1 3403.26 2745.07 300.17 o
-12 14 1 222845.59 230307.20 12655.15 o
-6 14 1 271231.25 275259.25 11780.73 o
-3 14 1 3.34 0.00 300.17 o
0 14 1 10398.81 10101.50 648.20 o
3 14 1 511.30 598.79 500.29 o
6 14 1 42.98 0.00 232.74 o
9 14 1 48725.73 34731.71 3066.99 o
12 14 1 5391.30 5899.46 487.39 o
-29 15 1 2122.56 1427.33 687.35 o
-26 15 1 10.80 0.00 214.18 o
-23 15 1 6124.13 7737.18 536.62 o
-20 15 1 22.91 0.00 172.94 o
-17 15 1 1453.50 1326.85 352.38 o
-14 15 1 19516.12 10494.95 5138.78 o
-11 15 1 2263.93 3832.65 387.18 o
-5 15 1 25417.65 23430.95 1139.79 o
-2 15 1 128984.15 144888.17 6377.60 o
1 15 1 3302.30 5459.68 448.09 o
4 15 1 87264.38 48009.49 31337.70 o
7 15 1 11293.24 8942.55 3723.89 o
10 15 1 2942.41 2749.42 408.93 o
13 15 1 38916.88 46069.05 2321.19 o
-31 16 1 4678.47 5363.97 648.20 o
-28 16 1 467.36 108.76 300.17 o
-25 16 1 43998.30 47562.31 4415.60 o
-22 16 1 6030.84 5496.87 416.02 o
-19 16 1 359.49 357.32 140.62 o
-16 16 1 42309.25 28471.54 10761.77 o
-13 16 1 12341.08 8176.60 4213.31 o
-10 16 1 34890.47 37513.02 1635.73 o
-7 16 1 1402.02 1766.24 247.97 o
-4 16 1 247388.73 271396.19 11158.63 o
-1 16 1 3171.71 2257.83 391.53 o
2 16 1 4596.73 2423.29 2012.03 o
5 16 1 4047.97 1665.29 991.88 o
8 16 1 8400.15 11197.78 996.23 o
11 16 1 7445.72 5411.83 761.31 o
14 16 1 4882.65 4292.12 387.09 o
-30 17 1 27472.19 32083.79 2544.95 o
-27 17 1 1235.48 1835.84 408.93 o
-24 17 1 470.46 252.21 398.06 o
-21 17 1 9693.79 6042.94 2768.47 o
-18 17 1 3161.12 2732.02 491.59 o
-15 17 1 45926.28 47446.15 7769.71 o
-12 17 1 109.60 254.75 184.49 o
-6 17 1 150337.36 160898.02 4666.87 o
-3 17 1 68091.59 74234.27 2714.61 o
0 17 1 37314.96 43468.49 1890.96 o
3 17 1 8935.50 6556.88 3045.24 o
6 17 1 27505.22 33532.45 2227.38 o
9 17 1 4870.70 5684.31 442.71 o
12 17 1 4462.22 4193.06 859.19 o
-32 18 1 3055.63 3280.16 587.30 o
-29 18 1 6122.59 5398.74 715.63 o
-26 18 1 1212.22 809.38 321.93 o
-23 18 1 13313.42 7424.81 4279.23 o
-20 18 1 26508.40 18466.29 1148.49 o
-17 18 1 159759.11 124768.76 35173.20 o
-14 18 1 2415.38 2258.44 517.96 o
-11 18 1 520.40 752.18 264.50 o
-8 18 1 77406.43 80274.06 2790.57 o
-5 18 1 11150.85 14547.55 765.66 o
-2 18 1 2922.48 3397.91 232.88 o
1 18 1 4820.27 3775.35 282.07 o
4 18 1 12054.09 5916.47 321.93 o
7 18 1 23634.98 28481.70 2357.89 o
10 18 1 936.35 1187.77 314.59 o
-31 19 1 15164.80 17066.40 1466.07 o
-28 19 1 2112.67 1627.03 435.03 o
-25 19 1 378.65 83.69 176.61 o
-22 19 1 41757.11 33104.19 8192.38 o
-19 19 1 3698.24 1879.36 709.11 o
-16 19 1 83690.40 86800.73 6029.58 o
-13 19 1 1727.44 1593.87 219.19 o
-10 19 1 157.04 658.91 245.57 o
-7 19 1 6806.73 6036.09 370.59 o
-1 19 1 1488.67 930.97 343.68 o
2 19 1 106799.45 44077.71 21107.87 o
5 19 1 1064.46 995.86 928.80 o
8 19 1 3138.66 2892.79 946.47 o
-30 20 1 10168.05 11110.78 896.17 o
-27 20 1 2536.41 1517.63 837.89 o
-24 20 1 80.18 145.40 224.13 o
-18 20 1 102619.44 71593.48 31232.26 o
-15 20 1 754.38 302.35 279.01 o
-12 20 1 28497.20 32114.24 1757.54 o
-9 20 1 6146.26 7001.28 748.26 o
-6 20 1 3014.48 3584.68 461.14 o
-3 20 1 451.02 346.70 199.04 o
0 20 1 320.07 235.02 253.75 o
3 20 1 2750.61 2235.42 385.01 o
6 20 1 441.70 0.00 138.10 o
9 20 1 36056.18 41515.33 3732.59 o
-29 21 1 3391.98 960.97 970.13 o
-26 21 1 14925.50 8580.27 3283.98 o
-23 21 1 7027.42 6980.51 1963.01 o
-20 21 1 5385.30 1927.20 191.42 o
-17 21 1 4868.07 1891.98 1185.47 o
-14 21 1 1379.99 575.31 395.88 o
-11 21 1 56991.23 51648.81 14460.54 o
-8 21 1 1700.91 1910.18 202.48 o
-5 21 1 7617.15 6457.71 459.80 o
-2 21 1 557.22 874.42 334.98 o
1 21 1 303.63 96.97 184.89 o
4 21 1 21324.09 13830.68 6936.62 o
7 21 1 759.13 246.69 281.68 o
10 21 1 382.66 47.85 69.61 o
-31 22 1 15345.56 4119.78 439.38 o
-28 22 1 64.52 0.00 195.77 o
-25 22 1 718.41 351.09 210.99 o
-22 22 1 18404.98 11597.69 3750.94 o
-19 22 1 7460.49 3276.36 3145.30 o
-16 22 1 13250.62 13468.55 909.22 o
-13 22 1 40688.12 46129.23 2153.21 o
-10 22 1 10394.40 11693.66 504.19 o
-7 22 1 763.35 719.82 178.63 o
-4 22 1 153798.02 171695.06 5903.90 o
-1 22 1 2088.59 1842.02 246.93 o
2 22 1 7728.09 4733.17 313.22 o
5 22 1 1215.65 660.10 186.02 o
8 22 1 542.65 330.63 139.21 o
-27 23 1 17104.52 6960.55 596.00 o
-24 23 1 59389.63 38870.73 11358.30 o
-21 23 1 4722.79 3335.22 393.71 o
-18 23 1 29354.97 30182.68 2175.17 o
-15 23 1 839.66 860.38 210.71 o
-12 23 1 60054.34 65169.16 2248.39 o
-9 23 1 6533.46 7118.26 396.86 o
-6 23 1 8214.84 8384.72 809.16 o
-3 23 1 129.29 292.46 225.54 o
0 23 1 13605.88 5087.97 5253.04 o
3 23 1 554.67 78.29 81.17 o
6 23 1 82.84 0.00 165.90 o
-29 24 1 9904.59 7017.10 661.25 o
-26 24 1 20522.20 14582.36 3717.27 o
-23 24 1 74.98 156.61 382.83 o
-20 24 1 8988.58 2551.93 3804.38 o
-17 24 1 37191.80 41658.27 1962.05 o
-14 24 1 11791.46 12955.17 562.08 o
-11 24 1 5036.32 5284.86 399.89 o
-8 24 1 41732.26 45838.71 2136.80 o
-5 24 1 5359.23 6601.29 364.17 o
-2 24 1 8914.66 10741.00 696.05 o
1 24 1 24377.00 25196.72 3344.92 o
4 24 1 1799.64 2267.43 959.25 o
-28 25 1 194.06 0.00 90.11 o
-25 25 1 1086.61 473.48 218.24 o
-22 25 1 105.59 252.32 365.43 o
-19 25 1 5210.76 4011.02 626.45 o
-16 25 1 1247.06 1221.29 237.68 o
-13 25 1 19989.50 23245.38 993.02 o
-10 25 1 11809.18 12171.21 826.57 o
-7 25 1 17.69 74.72 175.56 o
-4 25 1 19909.72 21065.32 1233.32 o
-1 25 1 875.11 117.85 121.81 o
2 25 1 26537.48 12709.64 8976.71 o
5 25 1 1539.60 978.83 234.92 o
-27 26 1 5983.97 3367.95 1132.76 o
-24 26 1 4748.71 2638.05 1290.50 o
-21 26 1 6081.02 2396.80 2956.24 o
-18 26 1 15341.62 17097.63 827.05 o
-15 26 1 7901.80 8148.43 506.19 o
-12 26 1 5513.23 5341.16 412.98 o
-9 26 1 24.95 0.00 204.28 o
-3 26 1 156.09 687.35 352.38 o
0 26 1 22484.03 5553.34 8645.51 o
3 26 1 11338.45 9338.23 2357.89 o
-29 27 1 12.50 159.22 339.33 o
-26 27 1 2304.77 1244.85 254.75 o
-23 27 1 38081.57 16763.73 10960.94 o
-20 27 1 345.22 0.00 304.52 o
-17 27 1 11264.68 13471.38 620.42 o
-14 27 1 8040.18 7660.96 722.16 o
-11 27 1 33302.67 35112.80 2053.98 o
-8 27 1 1893.26 2252.16 432.86 o
-5 27 1 318.61 543.79 417.63 o
1 27 1 130.99 102.33 191.47 o
-28 28 1 12862.98 6672.29 3543.36 o
-25 28 1 2886.67 1561.09 453.55 o
-22 28 1 2479.12 926.23 697.36 o
-19 28 1 24425.47 25706.18 2762.47 o
-16 28 1 2774.09 4054.52 552.49 o
-13 28 1 45149.68 48193.11 3767.40 o
-10 28 1 9531.06 10892.77 648.20 o
-7 28 1 36563.90 38939.93 3106.15 o
-4 28 1 15909.74 17897.31 1962.01 o
-1 28 1 40037.82 15210.59 16400.79 o
-27 29 1 2131.70 774.36 134.86 o
-24 29 1 3128.22 1859.95 752.20 o
-21 29 1 12807.55 5859.91 4879.81 o
-18 29 1 893.21 1035.38 404.58 o
-15 29 1 29527.42 28438.25 1839.67 o
-12 29 1 153.39 0.00 330.63 o
-9 29 1 33.10 178.36 374.13 o
-3 29 1 1797.91 556.84 295.82 o
-23 30 1 10242.73 3018.46 3882.68 o
-20 30 1 8972.62 9150.60 1007.10 o
-17 30 1 2211.79 1714.30 430.68 o
-5 30 1 4767.44 6033.93 722.16 o
-22 31 1 9.98 0.00 261.02 o
-19 31 1 1101.70 1465.24 281.24 o
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