#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102890.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_2102890_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                   27.8121
_cell_length_b                   27.8121
_cell_length_c                   9.0055
_exptl_crystal_F_000             3420.00
_reflns_d_resolution_high        0.8394
_[local]_cod_data_source_file    bm5045Cl~Isup9.hkl
_[local]_cod_data_source_block   Cl~I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            894.69
_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 18723.18 14043.76 629.76 o
-1 5 0 9630.19 9349.71 496.80 o
-3 6 0 97988.16 96502.72 2767.23 o
-5 7 0 37895.04 38600.91 833.61 o
-2 7 0 20263.34 18680.83 938.27 o
-7 8 0 46097.06 44616.68 1916.65 o
-4 8 0 196517.22 183191.05 5089.14 o
-1 8 0 76868.61 74821.72 2033.12 o
-6 9 0 1123.42 1354.64 74.17 o
-3 9 0 117552.47 116477.05 2396.16 o
0 9 0 155.47 261.76 36.27 o
-8 10 0 431.20 386.04 145.20 o
-5 10 0 196568.02 185464.92 7922.83 o
-2 10 0 29124.48 26921.36 631.28 o
-10 11 0 21588.65 21816.84 661.21 o
-7 11 0 251287.31 235340.05 5025.79 o
-4 11 0 4943.67 4763.65 122.48 o
-1 11 0 61573.40 53183.65 2815.45 o
-9 12 0 234411.50 224613.88 4800.28 o
-6 12 0 129323.53 121174.87 3468.91 o
-3 12 0 124510.00 132837.70 4272.45 o
0 12 0 27.92 90.67 36.27 o
-11 13 0 131821.69 132114.69 3759.29 o
-8 13 0 230517.23 218182.34 5709.04 o
-5 13 0 6392.47 6819.15 180.50 o
-2 13 0 92123.98 88838.37 4609.89 o
-13 14 0 178.92 256.12 61.72 o
-10 14 0 327009.44 313295.22 6490.74 o
-7 14 0 294348.44 149727.08 123878.89 o
-4 14 0 44596.86 46471.92 1297.74 o
-1 14 0 147127.64 142848.55 4250.24 o
-12 15 0 34404.64 35052.27 697.15 o
-9 15 0 278398.09 279818.13 11442.34 o
-6 15 0 2671.95 2273.78 189.55 o
-3 15 0 50187.79 48827.63 1658.84 o
0 15 0 35117.34 35545.85 1353.82 o
-14 16 0 24534.26 23247.92 584.32 o
-11 16 0 42733.29 30271.42 9195.94 o
-8 16 0 24807.43 24310.29 578.94 o
-5 16 0 17814.05 16793.88 534.16 o
-2 16 0 1917.96 1472.77 201.84 o
-16 17 0 59589.74 58798.95 1244.76 o
-13 17 0 3963.16 4053.27 132.33 o
-7 17 0 41092.11 42801.57 1014.41 o
-4 17 0 121880.30 128334.25 5574.92 o
-1 17 0 33799.97 33608.91 807.61 o
-15 18 0 29981.86 27803.87 1034.59 o
-12 18 0 5130.95 5065.48 177.09 o
-9 18 0 53772.03 56444.43 1995.33 o
-6 18 0 1048.17 1978.93 354.79 o
-3 18 0 56.84 16.00 138.12 o
0 18 0 13571.50 13720.72 490.17 o
-17 19 0 38533.27 39765.15 777.42 o
-14 19 0 5185.88 5031.71 270.82 o
-8 19 0 13302.86 11244.91 1433.59 o
-5 19 0 10743.49 9888.36 562.93 o
-2 19 0 20998.82 21065.91 1131.38 o
-19 20 0 387.00 518.43 187.77 o
-16 20 0 125881.94 126922.16 3760.66 o
-13 20 0 108097.57 111539.95 3130.73 o
-10 20 0 37716.98 38090.62 1015.56 o
-7 20 0 10755.26 12852.82 749.00 o
-4 20 0 107787.53 101307.93 9328.19 o
-1 20 0 37845.93 38761.93 1000.34 o
-18 21 0 66689.56 66832.10 1556.65 o
-15 21 0 2156.97 2319.89 166.70 o
-12 21 0 637.77 811.17 164.73 o
-9 21 0 77347.17 77759.07 1752.57 o
-6 21 0 5846.48 5687.66 439.94 o
-3 21 0 257642.03 261128.95 7718.14 o
0 21 0 32844.25 34110.57 1195.71 o
-20 22 0 2098.62 1424.49 292.74 o
-17 22 0 23.30 446.35 100.08 o
-14 22 0 13787.91 14524.92 541.29 o
-11 22 0 56816.42 57042.67 1297.84 o
-8 22 0 21.01 161.61 136.05 o
-5 22 0 207807.06 207563.53 5394.83 o
-2 22 0 24507.13 25118.62 718.67 o
-22 23 0 32070.74 34174.03 2161.06 o
-19 23 0 16237.45 16699.38 589.19 o
-16 23 0 60867.91 60668.03 1451.56 o
-13 23 0 1533.20 1984.91 175.31 o
-10 23 0 12826.37 12899.57 919.07 o
-7 23 0 26740.02 26988.75 1001.84 o
-4 23 0 117562.32 112092.90 14068.04 o
-1 23 0 4761.67 4495.15 342.98 o
-21 24 0 99282.23 100508.13 3769.52 o
-18 24 0 23302.73 22821.70 811.28 o
-15 24 0 74349.87 70182.66 2093.09 o
-12 24 0 1416.79 1451.40 116.22 o
-9 24 0 1427.86 1316.36 235.01 o
-6 24 0 52946.90 53491.76 1639.45 o
-3 24 0 106253.95 111259.32 3835.31 o
0 24 0 11973.02 12067.51 570.82 o
-23 25 0 33206.90 34661.04 1869.34 o
-20 25 0 3057.19 2561.17 711.27 o
-17 25 0 90618.82 90558.80 3185.79 o
-14 25 0 15102.86 15011.39 349.10 o
-11 25 0 47404.04 47940.39 1109.88 o
-8 25 0 5148.46 4598.56 244.05 o
-5 25 0 5923.47 6802.56 278.76 o
-2 25 0 435.14 689.60 303.94 o
-25 26 0 9071.77 9659.40 457.96 o
-22 26 0 1153.30 1218.14 213.66 o
-19 26 0 32642.75 27058.12 4566.92 o
-16 26 0 78317.53 80503.80 1562.09 o
-13 26 0 9.72 88.51 42.18 o
-10 26 0 83.75 43.25 119.17 o
-7 26 0 5921.35 6214.83 256.26 o
-4 26 0 10432.75 10525.28 367.71 o
-1 26 0 12479.01 12701.11 584.40 o
-24 27 0 29831.58 29134.43 1332.49 o
-21 27 0 1864.89 1928.10 184.11 o
-18 27 0 79426.66 80965.96 2000.49 o
-15 27 0 34425.28 35275.91 816.52 o
-12 27 0 31537.08 31837.53 897.25 o
-9 27 0 40298.49 41013.93 1209.31 o
-6 27 0 6040.15 5843.56 464.35 o
-3 27 0 31728.58 31581.22 1293.99 o
0 27 0 281.67 513.26 421.80 o
-26 28 0 333.79 413.92 397.36 o
-23 28 0 11628.39 7068.74 2874.58 o
-20 28 0 11695.95 11475.73 443.91 o
-17 28 0 161845.86 167948.39 3520.91 o
-14 28 0 528.34 558.20 107.50 o
-11 28 0 44416.63 45482.27 1121.09 o
-8 28 0 2026.02 2082.46 194.31 o
-5 28 0 5795.88 5663.80 941.37 o
-2 28 0 4735.14 5029.51 403.04 o
-28 29 0 21936.57 14641.15 5875.31 o
-25 29 0 370.86 1022.99 745.45 o
-22 29 0 2639.98 2585.05 165.02 o
-19 29 0 41815.57 43427.88 1193.02 o
-16 29 0 1066.99 827.64 73.89 o
-13 29 0 3276.63 3457.08 254.45 o
-10 29 0 3362.87 3344.03 228.90 o
-7 29 0 15058.24 15878.81 708.77 o
-4 29 0 10095.42 10668.80 587.43 o
-1 29 0 24450.51 26262.27 1907.98 o
-27 30 0 4246.42 4313.95 360.60 o
-24 30 0 1303.34 1714.48 258.68 o
-21 30 0 4703.18 4529.91 242.04 o
-18 30 0 206.24 265.93 80.94 o
-15 30 0 33211.12 32896.33 1013.78 o
-12 30 0 7565.10 6414.25 804.44 o
-9 30 0 1214.05 1314.50 211.04 o
-6 30 0 28588.50 30656.67 1448.33 o
-3 30 0 7260.82 7382.76 899.59 o
-23 31 0 28063.04 27314.70 1095.72 o
-20 31 0 792.60 993.40 121.47 o
-17 31 0 6199.60 6172.92 236.55 o
-14 31 0 6985.17 7294.77 392.50 o
-11 31 0 141.11 4.65 224.40 o
-8 31 0 238.24 248.35 450.19 o
-22 32 0 8057.42 7281.44 382.87 o
-19 32 0 714.38 680.97 178.86 o
-16 32 0 28914.99 27025.22 956.81 o
-13 32 0 77.96 271.67 197.73 o
-10 32 0 15672.27 15271.69 1347.41 o
-18 33 0 14230.84 14260.09 622.16 o
-15 33 0 25.04 22.45 173.94 o
-3 2 1 4654.76 1440.97 1593.40 o
-5 3 1 295243.16 270394.06 21909.00 o
-2 3 1 62845.39 55827.75 5298.24 o
1 3 1 7943.66 7690.48 320.28 o
-7 4 1 288665.56 286698.38 6622.93 o
-4 4 1 23032.86 21988.68 715.42 o
-1 4 1 27935.58 26745.43 647.60 o
2 4 1 1422.61 1464.58 55.88 o
-9 5 1 121338.00 119125.69 2822.15 o
-6 5 1 604420.38 564796.13 30000.16 o
-3 5 1 390480.31 363800.03 21309.64 o
0 5 1 319378.38 204086.72 81969.27 o
3 5 1 64446.40 64304.82 1423.82 o
-11 6 1 110.35 260.32 210.95 o
-8 6 1 800475.00 757830.19 28681.16 o
-2 6 1 129697.55 126983.05 2843.56 o
1 6 1 27431.55 28852.14 639.48 o
4 6 1 39415.09 42143.67 1214.80 o
-13 7 1 14971.90 14543.64 349.94 o
-10 7 1 151324.06 150161.59 4135.83 o
-4 7 1 6234.02 6194.18 147.64 o
-1 7 1 67047.39 67668.50 2622.28 o
2 7 1 47164.66 42632.25 910.64 o
5 7 1 110376.02 105381.56 5870.18 o
-15 8 1 202.85 159.11 135.61 o
-12 8 1 13042.13 9190.64 3934.81 o
-9 8 1 161952.97 158094.20 5090.43 o
-6 8 1 162068.66 156108.11 4559.45 o
-3 8 1 3286.47 3168.63 178.55 o
0 8 1 264755.69 259626.14 14069.74 o
3 8 1 94327.93 91365.43 2078.87 o
6 8 1 57114.74 44202.66 13320.75 o
-17 9 1 4923.44 4529.47 197.89 o
-14 9 1 96514.41 65711.80 30059.69 o
-11 9 1 39490.36 39406.12 1056.13 o
-5 9 1 39371.27 40025.93 717.49 o
-2 9 1 333263.44 323501.28 10415.03 o
1 9 1 7439.75 7888.50 225.55 o
4 9 1 1052.19 772.51 96.83 o
7 9 1 6163.13 5269.74 332.71 o
-19 10 1 319534.63 325150.03 12789.85 o
-16 10 1 2227.18 2301.69 234.16 o
-13 10 1 238758.59 230388.73 14042.54 o
-7 10 1 4577.94 3843.26 173.85 o
-4 10 1 20386.34 19443.76 399.33 o
-1 10 1 3459.29 3495.85 216.82 o
2 10 1 56447.98 53238.53 1125.30 o
5 10 1 79914.41 79904.38 1677.33 o
8 10 1 18804.95 16871.62 580.12 o
-21 11 1 174785.28 174052.28 4541.23 o
-18 11 1 54019.95 54286.49 1650.31 o
-15 11 1 51995.59 51094.73 1442.88 o
-6 11 1 193861.78 178830.72 11475.79 o
-3 11 1 58346.48 60073.18 1531.13 o
0 11 1 71738.24 73960.09 3122.93 o
3 11 1 98543.23 100481.52 2990.46 o
6 11 1 2699.69 2407.85 485.67 o
9 11 1 186008.45 185169.39 5064.54 o
-23 12 1 70885.89 73799.55 2299.38 o
-20 12 1 85945.95 44733.89 31260.06 o
-17 12 1 80017.66 80178.36 3017.28 o
-14 12 1 87588.73 84912.82 4040.65 o
-11 12 1 93211.51 71400.23 15482.99 o
-8 12 1 21159.16 18776.65 709.58 o
-5 12 1 17388.50 16836.85 367.73 o
-2 12 1 76199.86 73524.09 3353.94 o
1 12 1 30763.00 33287.00 936.77 o
4 12 1 41031.63 41209.14 1028.00 o
7 12 1 16487.85 16724.20 419.70 o
10 12 1 65350.54 63528.44 2049.81 o
-25 13 1 16719.97 16719.35 469.11 o
-22 13 1 223745.13 227178.80 8291.72 o
-19 13 1 409.43 330.27 122.59 o
-16 13 1 20997.90 20598.98 629.97 o
-13 13 1 11367.09 1384.16 4978.71 o
-10 13 1 59779.86 58534.66 3244.35 o
-7 13 1 37971.63 38904.78 683.37 o
-4 13 1 10725.72 9288.63 256.03 o
-1 13 1 281000.81 277273.88 10713.05 o
2 13 1 24468.62 25949.55 608.05 o
5 13 1 62253.01 62690.77 1490.54 o
8 13 1 21332.35 21744.75 570.91 o
11 13 1 19003.64 19393.80 418.51 o
-27 14 1 3964.63 3859.58 190.24 o
-24 14 1 25484.80 20086.46 2748.12 o
-21 14 1 7213.85 8566.18 620.49 o
-12 14 1 88350.06 81773.34 4117.13 o
-9 14 1 117836.63 117429.70 4492.41 o
-6 14 1 87492.02 91181.94 1629.65 o
-3 14 1 249133.30 248447.66 9355.39 o
0 14 1 66132.29 61588.77 1630.50 o
3 14 1 27683.15 27120.37 589.45 o
6 14 1 7735.48 7899.09 242.53 o
9 14 1 1729.99 1846.56 136.33 o
12 14 1 25493.00 25913.60 546.59 o
-29 15 1 378.73 423.73 122.98 o
-26 15 1 4247.59 4032.09 202.91 o
-23 15 1 118.47 189.77 150.36 o
-20 15 1 2688.16 3181.27 340.60 o
-17 15 1 14454.84 15205.92 545.49 o
-14 15 1 9774.85 9033.28 235.57 o
-11 15 1 4145.41 4491.25 205.96 o
-8 15 1 95177.60 93693.33 2470.34 o
-5 15 1 52965.79 50971.88 1410.09 o
-2 15 1 311015.63 303401.13 7614.68 o
1 15 1 4594.24 4705.37 203.15 o
4 15 1 140034.08 142524.70 3046.52 o
7 15 1 6767.09 6850.07 256.94 o
10 15 1 49679.73 49291.07 1230.01 o
13 15 1 22106.81 22348.18 519.23 o
-31 16 1 2076.17 1821.26 218.62 o
-28 16 1 30692.61 30971.69 848.06 o
-25 16 1 11746.21 11574.93 381.11 o
-22 16 1 18130.77 19353.48 747.90 o
-19 16 1 56545.99 59370.38 1971.05 o
-16 16 1 4395.86 4910.63 253.87 o
-13 16 1 58955.95 54259.99 1569.04 o
-10 16 1 54881.78 55992.00 1893.00 o
-7 16 1 6131.56 5666.85 398.35 o
-4 16 1 316092.34 309489.09 6681.29 o
-1 16 1 41949.24 42115.68 802.33 o
2 16 1 47688.68 47330.36 1173.65 o
5 16 1 23870.55 24446.14 509.11 o
8 16 1 1850.08 1945.15 206.12 o
11 16 1 21376.44 21847.15 533.69 o
14 16 1 684.24 586.36 194.10 o
-30 17 1 29263.90 28057.98 955.90 o
-27 17 1 29004.99 29681.80 878.28 o
-24 17 1 12087.51 12279.56 405.45 o
-21 17 1 50440.57 48445.00 4339.06 o
-18 17 1 306.01 820.37 514.84 o
-15 17 1 120578.96 111314.41 14776.17 o
-12 17 1 11332.49 11491.33 325.94 o
-9 17 1 51043.66 50761.04 1373.66 o
-6 17 1 85541.77 90540.02 2709.01 o
-3 17 1 54196.77 47164.32 7386.78 o
0 17 1 7494.93 7147.03 370.56 o
3 17 1 32847.43 34259.60 860.52 o
6 17 1 81314.89 83319.66 1917.99 o
9 17 1 38944.20 40217.05 1073.79 o
12 17 1 1548.67 1253.48 125.41 o
15 17 1 45312.43 44044.11 1539.65 o
-32 18 1 7160.77 6651.00 381.59 o
-29 18 1 17375.87 17029.84 718.37 o
-26 18 1 12513.54 12036.65 598.75 o
-23 18 1 26871.26 27959.48 905.70 o
-20 18 1 53.65 216.77 320.89 o
-17 18 1 189498.97 187477.72 5624.39 o
-14 18 1 134442.16 132124.69 3955.58 o
-11 18 1 10.67 80.08 78.61 o
-8 18 1 33.61 53.19 69.77 o
-5 18 1 15465.04 16288.18 532.23 o
-2 18 1 129.46 261.65 121.74 o
1 18 1 18627.48 18722.75 497.65 o
4 18 1 7015.70 7076.86 240.99 o
7 18 1 19983.08 20024.66 522.20 o
10 18 1 8610.75 8483.24 287.81 o
13 18 1 23744.28 23932.89 1091.90 o
-31 19 1 31172.67 30061.22 1128.41 o
-28 19 1 8266.58 7809.08 334.50 o
-25 19 1 3505.75 3539.44 206.46 o
-22 19 1 60713.86 54235.21 11879.52 o
-19 19 1 18508.06 18913.36 526.12 o
-16 19 1 204497.94 195446.02 4980.34 o
-13 19 1 63900.34 64894.85 1407.02 o
-10 19 1 39534.09 39485.17 1455.28 o
-7 19 1 47201.70 47313.39 1555.39 o
-4 19 1 2154.62 2419.66 149.97 o
-1 19 1 8308.69 8377.82 371.65 o
2 19 1 22201.24 22681.48 578.14 o
5 19 1 415.23 561.35 343.05 o
8 19 1 1002.57 898.77 134.84 o
11 19 1 417.74 294.24 89.21 o
-30 20 1 4403.13 3721.37 349.98 o
-27 20 1 1904.33 1868.05 193.96 o
-24 20 1 109.31 239.75 176.27 o
-21 20 1 1975.43 2359.28 221.62 o
-18 20 1 137569.83 137014.97 3831.49 o
-15 20 1 146851.72 145493.64 3987.07 o
-12 20 1 41794.68 43143.38 1048.29 o
-9 20 1 49456.54 34320.06 13837.23 o
-6 20 1 9463.95 8561.86 808.84 o
-3 20 1 17582.62 16972.96 943.34 o
0 20 1 1293.42 1497.29 105.81 o
3 20 1 10799.00 11104.93 384.46 o
6 20 1 13285.66 13146.73 504.02 o
9 20 1 46734.69 48503.30 1358.79 o
12 20 1 18674.58 17303.93 1157.66 o
-32 21 1 4804.77 5009.61 479.32 o
-29 21 1 3255.88 3265.64 465.17 o
-26 21 1 486.33 551.28 158.64 o
-23 21 1 2695.34 1908.66 742.69 o
-20 21 1 4144.49 4198.34 421.02 o
-17 21 1 35116.69 35889.41 739.83 o
-14 21 1 9261.81 6403.81 2496.60 o
-11 21 1 54435.67 55099.41 1706.00 o
-8 21 1 26290.86 27778.50 1090.81 o
-5 21 1 76130.64 39181.32 34692.05 o
-2 21 1 12616.08 12596.92 440.27 o
1 21 1 52336.89 53309.74 1389.00 o
4 21 1 12222.47 12546.09 438.02 o
7 21 1 11395.09 11278.60 345.54 o
10 21 1 1020.34 1001.64 132.40 o
-31 22 1 1838.97 1920.44 260.13 o
-28 22 1 76574.75 76243.40 2203.60 o
-25 22 1 2005.70 2067.90 294.39 o
-22 22 1 6687.65 6690.53 594.47 o
-19 22 1 33996.30 33376.41 754.30 o
-16 22 1 65061.81 64909.21 2232.49 o
-13 22 1 35522.75 34716.16 1028.42 o
-10 22 1 42640.48 43354.63 1302.55 o
-7 22 1 3394.06 3711.20 214.51 o
-4 22 1 123638.99 122658.69 3472.74 o
-1 22 1 7014.47 6978.69 320.33 o
2 22 1 61810.83 62572.31 2165.75 o
5 22 1 64972.47 65689.51 1891.51 o
8 22 1 10459.35 9626.91 470.76 o
-30 23 1 68138.31 69569.27 2624.02 o
-27 23 1 122130.45 126887.58 3151.71 o
-24 23 1 40836.48 42211.60 1234.90 o
-21 23 1 303.99 365.92 239.70 o
-18 23 1 24100.26 25193.15 725.00 o
-15 23 1 1015.77 1106.96 114.86 o
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