#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206529.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_2206529_Fobs loop_ _publ_author_name 'Ravishankar, T.' 'Chinnakali, K.' 'Arumugam, N.' 'Srinivasan, P. C.' 'Usman, Anwar' 'Fun, Hoong-Kun' _publ_section_title ; 3-Bromo-2-(4-bromo-2,5-dimethoxybenzyl)-1-phenylsulfonyl-1H-indole ; _journal_coeditor_code RZ6098 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2455 _journal_page_last o2457 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.802 _cell_angle_gamma 90.000 _cell_length_a 33.1768 _cell_length_b 9.0850 _cell_length_c 16.1712 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file rz6098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pcs16m in C2/c (10 se, R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 700.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0 0 3298.14 3027.63 116.59 o 6 0 0 131915.36 114599.89 4541.89 o 8 0 0 10332.62 10186.83 257.13 o 10 0 0 33372.05 33591.46 1215.89 o 12 0 0 890.82 718.54 84.32 o 14 0 0 27055.94 28111.13 622.22 o 16 0 0 52824.14 53482.02 1136.78 o 18 0 0 9079.02 8485.84 273.82 o 20 0 0 125.01 -23.55 89.77 o 22 0 0 5741.19 5868.58 260.53 o 24 0 0 5159.41 5473.10 260.19 o 26 0 0 7922.11 8322.46 333.71 o 28 0 0 12822.39 12960.75 432.08 o 30 0 0 913.92 924.10 174.41 o 32 0 0 5611.06 5234.73 300.16 o 34 0 0 994.23 1656.76 291.48 o 36 0 0 1223.62 976.46 337.28 o 38 0 0 897.79 764.10 351.86 o 40 0 0 256.11 -170.72 341.45 o 1 1 0 103.51 222.77 20.82 o 3 1 0 65.73 100.93 11.86 o 5 1 0 14039.90 13275.43 230.22 o 7 1 0 631.70 834.05 48.36 o 9 1 0 9506.24 9022.52 194.39 o 11 1 0 7633.25 7416.80 210.06 o 13 1 0 1226.21 1523.67 74.32 o 15 1 0 26200.98 26690.40 425.08 o 17 1 0 4741.89 4474.78 130.43 o 19 1 0 10892.44 11847.95 259.04 o 21 1 0 12.53 -73.40 73.40 o 23 1 0 4013.32 3776.07 159.87 o 25 1 0 334.95 276.87 102.06 o 27 1 0 2702.24 2892.56 163.51 o 29 1 0 159.14 212.90 126.09 o 31 1 0 1088.36 1240.09 164.96 o 33 1 0 1158.11 1214.79 182.76 o 35 1 0 1172.56 1767.07 197.07 o 37 1 0 295.89 63.15 171.64 o 39 1 0 1.11 -164.20 164.20 o 0 2 0 418.57 549.65 47.89 o 2 2 0 132958.02 128718.48 2540.28 o 4 2 0 26823.07 28869.77 592.55 o 6 2 0 99.86 182.10 29.38 o 8 2 0 60.11 177.02 89.82 o 10 2 0 23206.29 21934.50 388.11 o 12 2 0 11220.60 12021.78 251.19 o 14 2 0 156.78 157.30 56.51 o 16 2 0 24813.08 24316.30 459.40 o 18 2 0 9384.39 9930.19 262.28 o 20 2 0 879.63 780.52 107.56 o 22 2 0 2030.54 2032.77 258.79 o 24 2 0 56.34 58.72 102.56 o 26 2 0 80.78 -19.93 118.29 o 28 2 0 101.53 84.63 118.57 o 30 2 0 433.64 560.29 150.60 o 32 2 0 35.69 -134.35 134.35 o 34 2 0 2822.60 2976.93 228.96 o 36 2 0 779.90 636.06 185.44 o 38 2 0 29.32 62.93 176.65 o 40 2 0 270.39 -187.62 187.62 o 1 3 0 182787.34 180219.13 4364.92 o 3 3 0 47894.54 48557.54 985.63 o 5 3 0 22890.85 24454.40 416.83 o 7 3 0 30834.81 29899.46 507.32 o 9 3 0 78161.23 79127.29 1286.66 o 11 3 0 3618.75 4137.07 91.63 o 13 3 0 15514.01 15289.36 349.69 o 15 3 0 13240.89 12263.20 265.09 o 17 3 0 6950.64 7061.25 193.88 o 19 3 0 4445.79 4067.06 161.65 o 21 3 0 59.07 96.30 92.06 o 23 3 0 8392.98 8221.29 254.48 o 25 3 0 19516.26 18889.48 584.83 o 27 3 0 1495.33 1475.37 159.69 o 29 3 0 6151.77 5054.09 361.92 o 31 3 0 3340.40 3411.10 216.79 o 33 3 0 45.64 188.95 154.64 o 35 3 0 282.38 511.22 182.65 o 37 3 0 180.81 173.86 190.16 o 39 3 0 950.91 894.23 199.26 o 0 4 0 438.84 709.96 85.36 o 2 4 0 3978.45 4650.21 142.06 o 4 4 0 10832.00 11546.99 277.48 o 6 4 0 13537.62 13930.29 263.69 o 8 4 0 1836.39 1967.00 84.46 o 10 4 0 33786.43 35244.02 608.24 o 12 4 0 3143.37 3358.45 90.93 o 14 4 0 5626.89 5971.53 165.02 o 16 4 0 2803.13 2629.53 125.73 o 18 4 0 107.03 144.69 81.39 o 20 4 0 14581.96 14123.89 325.84 o 22 4 0 960.79 1052.64 209.34 o 24 4 0 399.38 601.76 118.41 o 26 4 0 60.81 106.65 120.32 o 28 4 0 107.74 -93.89 124.17 o 30 4 0 1725.65 1611.77 186.10 o 32 4 0 4.89 -139.82 149.23 o 34 4 0 58.62 72.60 162.41 o 36 4 0 25.25 -23.22 172.08 o 38 4 0 65.02 -129.48 185.02 o 1 5 0 21.85 -19.90 60.38 o 3 5 0 2321.50 2072.75 111.86 o 5 5 0 12616.10 13597.04 490.31 o 7 5 0 13476.83 13352.95 358.97 o 9 5 0 709.03 778.75 104.05 o 11 5 0 4137.27 3891.37 147.24 o 13 5 0 2607.92 2601.69 120.33 o 15 5 0 2.17 -0.91 69.35 o 17 5 0 368.44 450.14 92.06 o 19 5 0 202.46 188.73 93.45 o 21 5 0 8248.59 8015.87 242.43 o 23 5 0 2229.78 2311.89 155.71 o 25 5 0 1488.94 1510.65 153.30 o 27 5 0 1924.84 2202.99 181.08 o 29 5 0 738.75 787.50 153.82 o 31 5 0 620.36 443.67 158.62 o 33 5 0 32.78 -77.75 157.32 o 35 5 0 170.71 -11.20 223.74 o 37 5 0 180.90 124.92 238.50 o 0 6 0 46211.87 44654.81 1342.89 o 2 6 0 1824.85 1883.03 151.99 o 4 6 0 2040.36 1972.66 126.83 o 6 6 0 10286.96 9464.46 270.66 o 8 6 0 2274.85 2194.95 110.58 o 10 6 0 21418.98 22283.56 426.11 o 12 6 0 71.68 84.04 74.10 o 14 6 0 50.57 102.89 82.10 o 16 6 0 16985.04 16494.69 356.68 o 18 6 0 746.01 807.59 112.33 o 20 6 0 7.34 60.23 98.33 o 22 6 0 3459.61 3283.75 174.47 o 24 6 0 21.92 2.13 114.35 o 26 6 0 394.30 369.03 129.74 o 28 6 0 564.38 359.54 149.48 o 30 6 0 0.22 -71.29 146.87 o 32 6 0 141.25 -61.52 276.91 o 34 6 0 610.84 823.53 242.09 o 1 7 0 7516.38 7530.00 264.41 o 3 7 0 66.53 1.19 86.04 o 5 7 0 28820.28 28235.73 651.42 o 7 7 0 10069.31 10166.02 244.10 o 9 7 0 1103.19 1161.38 100.51 o 11 7 0 4910.35 4991.93 172.82 o 13 7 0 490.42 474.98 97.20 o 15 7 0 2869.20 2926.31 150.14 o 17 7 0 14.23 8.74 99.17 o 19 7 0 2189.61 2208.80 152.28 o 21 7 0 7058.61 6950.80 241.15 o 23 7 0 687.54 753.20 142.02 o 25 7 0 1190.71 1332.00 161.38 o 27 7 0 833.43 636.98 208.99 o 29 7 0 359.61 129.60 200.90 o 31 7 0 163.08 -126.68 205.27 o 33 7 0 106.06 185.98 234.54 o 0 8 0 1185.54 1755.13 210.28 o 2 8 0 1668.08 2101.75 161.08 o 4 8 0 5158.06 5505.94 293.56 o 6 8 0 2.20 74.14 82.00 o 8 8 0 1038.82 1264.03 215.86 o 10 8 0 1109.49 1188.76 115.38 o 12 8 0 303.95 469.58 127.81 o 14 8 0 6688.15 6910.21 224.54 o 16 8 0 353.09 365.92 118.43 o 18 8 0 1027.64 939.40 133.93 o 20 8 0 1747.62 1879.11 163.92 o 22 8 0 50.35 -18.37 167.74 o 24 8 0 1.40 -159.53 159.53 o 26 8 0 26.87 42.08 186.12 o 28 8 0 2.09 103.06 444.51 o 30 8 0 131.14 281.87 227.28 o 1 9 0 742.30 903.01 145.73 o 3 9 0 60.35 39.72 113.10 o 5 9 0 284.99 332.32 122.17 o 7 9 0 13.49 -54.74 120.29 o 9 9 0 3047.75 3162.40 205.27 o 11 9 0 2483.84 2849.67 215.87 o 13 9 0 329.30 158.86 141.31 o 15 9 0 1942.44 2218.26 207.84 o 17 9 0 1668.30 2017.59 204.54 o 19 9 0 162.93 582.96 264.41 o 21 9 0 359.24 322.71 274.82 o 23 9 0 759.66 328.96 287.32 o 25 9 0 2.40 -24.98 243.59 o 27 9 0 1.62 212.36 314.38 o 0 10 0 4934.68 4511.70 347.69 o 2 10 0 3237.54 3237.44 222.86 o 4 10 0 2369.72 2723.47 209.78 o 6 10 0 4330.63 4434.77 250.85 o 8 10 0 623.39 501.36 157.85 o 10 10 0 240.44 215.25 159.27 o 12 10 0 1654.70 1703.74 200.66 o 14 10 0 871.65 1132.61 289.40 o 16 10 0 320.82 260.25 256.09 o 18 10 0 79.21 151.99 268.58 o 20 10 0 1553.95 1663.52 322.71 o 22 10 0 63.79 -164.48 278.99 o 1 11 0 174.03 118.53 161.36 o 3 11 0 106.81 -74.95 147.69 o 5 11 0 1083.44 1513.73 207.19 o 7 11 0 448.15 328.96 254.00 o 9 11 0 1286.51 1436.58 314.38 o 11 11 0 2320.40 2340.17 360.19 o 13 11 0 377.84 56.21 266.50 o 15 11 0 1043.64 1578.16 339.37 o 17 11 0 889.33 976.46 324.79 o 0 12 0 91.51 102.02 268.58 o 2 12 0 22.41 -85.07 175.52 o 4 12 0 10.89 -241.51 241.51 o -41 1 1 1323.98 1844.03 401.83 o -39 1 1 868.59 491.58 353.94 o -37 1 1 535.80 467.55 182.63 o -35 1 1 2922.61 3587.71 244.18 o -33 1 1 3529.13 3725.07 227.81 o -31 1 1 542.42 458.19 150.68 o -29 1 1 31.12 -20.17 154.43 o -27 1 1 9700.33 9822.03 296.53 o -25 1 1 26714.10 27254.80 557.90 o -23 1 1 28525.50 28283.37 563.64 o -21 1 1 197.01 119.06 122.28 o -19 1 1 17250.84 17462.69 314.97 o -17 1 1 18628.07 17967.35 390.05 o -15 1 1 12642.20 12380.14 267.01 o -13 1 1 8632.17 8327.38 194.23 o -11 1 1 225.16 177.42 45.89 o -9 1 1 73985.53 71886.25 1170.14 o -7 1 1 34061.63 32357.62 538.64 o -5 1 1 9768.31 9922.96 176.59 o -3 1 1 246.11 288.20 44.76 o 1 1 1 19705.64 19080.18 393.00 o 3 1 1 6426.56 5890.42 95.30 o 7 1 1 12819.77 12581.03 199.28 o 9 1 1 169170.22 158683.14 1793.89 o 11 1 1 528.35 776.74 37.03 o 13 1 1 7950.48 7986.15 125.20 o 15 1 1 43744.57 43926.71 584.34 o 17 1 1 711.86 761.00 79.03 o 19 1 1 4883.53 5295.19 161.69 o 21 1 1 4.16 -39.50 74.49 o 23 1 1 10412.44 10596.06 252.93 o 25 1 1 21268.81 21208.95 404.89 o 27 1 1 12296.71 11925.55 290.24 o 29 1 1 236.95 178.97 114.13 o 31 1 1 1720.05 2104.23 164.56 o 33 1 1 5.65 -81.99 151.31 o 35 1 1 1371.50 1565.25 303.17 o 37 1 1 165.98 152.32 165.57 o 39 1 1 296.91 128.15 178.52 o -40 2 1 8.67 -3.15 179.78 o -38 2 1 579.04 588.71 189.01 o -36 2 1 3.23 79.08 165.96 o -34 2 1 276.47 364.26 213.49 o -32 2 1 9057.21 9269.38 465.29 o -30 2 1 164.23 296.77 134.91 o -28 2 1 550.34 643.56 135.26 o -26 2 1 4218.64 4443.48 209.13 o -24 2 1 10980.63 11225.58 306.49 o -22 2 1 19450.93 18131.46 395.14 o -20 2 1 2794.53 3351.71 153.53 o -18 2 1 9394.16 10471.66 253.11 o -16 2 1 17536.94 17309.13 347.21 o -14 2 1 2707.63 2214.81 159.59 o -12 2 1 6418.94 7563.07 172.58 o -10 2 1 74467.86 75083.58 1223.02 o -8 2 1 967.31 856.09 54.38 o -6 2 1 81626.48 77324.59 1242.60 o -4 2 1 38466.48 39692.29 645.82 o -2 2 1 66.50 42.70 13.00 o 0 2 1 114419.39 105187.67 3508.18 o 2 2 1 15817.40 15567.61 272.20 o 4 2 1 81023.86 75199.55 2486.62 o 6 2 1 174878.19 163678.13 2729.43 o 10 2 1 7591.00 7038.11 216.67 o 12 2 1 6535.94 6715.69 160.62 o 14 2 1 465.59 427.46 65.51 o 16 2 1 29288.13 28230.22 522.20 o 18 2 1 32410.99 31752.49 687.55 o 20 2 1 2300.20 2597.39 147.67 o 22 2 1 6886.12 6606.15 225.17 o 24 2 1 3010.95 3055.18 178.04 o 26 2 1 3305.42 3637.06 205.10 o 28 2 1 689.70 1013.26 240.79 o 30 2 1 391.00 515.50 148.62 o 32 2 1 736.08 640.03 166.58 o 34 2 1 29.64 -150.75 150.75 o 36 2 1 45.82 179.15 162.63 o 38 2 1 135.15 138.20 178.17 o -39 3 1 1275.70 1333.11 222.01 o -37 3 1 43.61 139.31 161.52 o -35 3 1 1.10 -99.40 158.21 o -33 3 1 329.36 134.24 150.94 o -31 3 1 115.45 62.59 130.48 o -29 3 1 160.41 59.31 128.55 o -27 3 1 2413.22 2909.93 191.89 o -25 3 1 2114.65 2481.16 160.24 o -23 3 1 1097.69 1366.90 131.44 o -21 3 1 6414.01 6655.96 213.89 o -19 3 1 7.10 65.55 76.50 o -17 3 1 33.63 113.40 65.48 o -15 3 1 4145.82 4068.51 135.21 o -13 3 1 28.45 77.62 49.54 o -11 3 1 4983.30 4834.83 127.89 o -9 3 1 474.18 489.68 46.55 o -7 3 1 34340.35 36506.21 609.73 o -5 3 1 2080.09 2022.96 67.45 o -3 3 1 20905.50 21467.72 457.12 o -1 3 1 6423.49 6974.06 170.76 o 1 3 1 775.21 988.95 91.61 o 9 3 1 5835.78 5950.59 358.10 o 11 3 1 12565.50 11744.03 198.50 o 13 3 1 6489.04 6537.78 131.81 o 15 3 1 9132.53 10658.15 241.08 o 17 3 1 811.73 966.25 92.88 o 19 3 1 287.78 387.99 89.50 o 21 3 1 3480.10 3696.56 171.66 o 23 3 1 257.20 183.47 103.99 o 25 3 1 1703.37 2004.06 161.51 o 27 3 1 585.58 676.91 139.49 o 29 3 1 1618.44 1650.33 172.17 o 31 3 1 6.13 -143.45 143.45 o 33 3 1 1070.14 1151.24 187.36 o 35 3 1 254.00 124.40 176.30 o 37 3 1 248.14 87.96 174.04 o -38 4 1 24.90 -2.15 172.62 o -36 4 1 46.23 -164.95 164.95 o -34 4 1 1433.20 1960.89 207.39 o -32 4 1 923.15 1025.16 162.59 o -30 4 1 1777.90 1882.57 188.63 o -28 4 1 1689.12 1677.23 171.47 o -26 4 1 245.09 612.46 150.74 o -24 4 1 73.26 23.07 103.74 o -22 4 1 7618.92 7172.28 224.35 o -20 4 1 1079.65 898.42 108.30 o -18 4 1 1838.76 1996.57 124.07 o -16 4 1 32771.52 29125.80 1012.72 o -14 4 1 618.07 679.79 74.04 o -12 4 1 7438.38 8347.30 192.53 o -10 4 1 7960.58 6592.00 157.72 o -8 4 1 2137.01 2308.67 87.77 o -6 4 1 4633.58 4464.27 114.75 o -4 4 1 7833.61 7780.03 203.90 o -2 4 1 14496.73 14988.80 341.54 o 0 4 1 23644.62 23735.53 511.55 o 2 4 1 54717.77 55276.44 1127.68 o 4 4 1 3600.62 4396.31 137.17 o 8 4 1 44638.75 44228.23 1138.86 o 10 4 1 13249.74 12732.75 217.31 o 12 4 1 2425.58 2986.75 87.33 o 14 4 1 1148.39 1286.36 98.56 o 16 4 1 42380.13 40514.60 718.93 o 18 4 1 3057.32 3058.36 146.24 o 20 4 1 4030.31 4015.37 172.15 o 22 4 1 5458.90 5473.93 206.09 o 24 4 1 3060.40 3028.42 179.67 o 26 4 1 7.04 105.03 122.30 o 28 4 1 1380.78 1340.37 167.88 o 30 4 1 46.66 129.96 146.56 o 32 4 1 399.62 308.09 181.58 o 34 4 1 609.42 348.08 169.76 o 36 4 1 186.02 177.51 211.16 o -37 5 1 148.45 -187.13 219.42 o -35 5 1 181.91 -101.88 165.17 o -33 5 1 861.80 897.70 246.75 o -31 5 1 3119.86 3424.63 227.01 o -29 5 1 0.92 -123.28 123.28 o -27 5 1 2200.84 2391.96 220.40 o -25 5 1 15184.44 13554.38 350.59 o -23 5 1 77.05 -11.29 99.54 o -21 5 1 1004.87 1051.05 121.46 o -19 5 1 4869.15 4516.44 173.24 o -17 5 1 61.76 7.54 74.38 o -15 5 1 6099.33 6246.63 181.72 o -13 5 1 5406.12 5376.60 159.63 o -11 5 1 5933.01 6120.00 164.25 o -9 5 1 2907.53 2916.21 109.13 o -7 5 1 40230.13 40515.05 690.09 o -5 5 1 49622.32 55275.32 1146.84 o -3 5 1 754.77 773.04 200.91 o -1 5 1 41853.26 43811.12 917.17 o 1 5 1 35665.56 36473.18 774.34 o 3 5 1 2360.28 2982.48 125.03 o 5 5 1 16440.48 16478.48 390.70 o 7 5 1 14404.16 13962.75 277.42 o 9 5 1 382.09 474.82 170.31 o 11 5 1 63.11 67.23 47.63 o 13 5 1 134.23 143.71 69.48 o 15 5 1 13275.28 12391.86 280.76 o 17 5 1 561.68 573.84 97.07 o 19 5 1 5387.69 5411.77 384.39 o 21 5 1 1346.63 1666.81 135.07 o 23 5 1 270.82 231.25 109.66 o 25 5 1 7698.98 7471.08 274.12 o 27 5 1 402.84 263.92 134.93 o 29 5 1 0.79 -174.31 174.31 o 31 5 1 1940.59 2030.52 250.93 o 33 5 1 223.91 350.20 237.35 o 35 5 1 31.95 -243.52 291.48 o -36 6 1 640.74 655.61 254.68 o -34 6 1 334.23 166.88 170.10 o -32 6 1 250.52 174.85 168.13 o -30 6 1 803.46 723.29 169.36 o -28 6 1 852.58 895.72 161.65 o -26 6 1 35.04 156.04 147.19 o -24 6 1 35.02 77.07 119.97 o -22 6 1 267.23 13.22 101.16 o -20 6 1 834.40 961.22 139.53 o -18 6 1 7542.30 6863.60 220.16 o -16 6 1 1001.31 1078.82 109.45 o -14 6 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