#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218184.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_2218184_Fobs loop_ _publ_author_name 'Rizal, Mohd. Razali' 'Ali, Hapipah Mohd.' 'Ng, Seik Weng' _publ_section_title ; 5-Bromo-1H-indole-3-carbaldehyde thiosemicarbazone ; _journal_coeditor_code LH2609 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o918 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.280 _cell_angle_beta 79.969 _cell_angle_gamma 72.886 _cell_length_a 6.7731 _cell_length_b 8.7551 _cell_length_c 10.6539 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh2609Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 97.09 _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' 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 1 0 0 773.71 810.49 15.55 o 2 0 0 4943.39 4830.78 85.39 o 3 0 0 2055.19 2116.12 40.69 o 4 0 0 1334.37 1308.51 28.49 o 5 0 0 703.63 744.00 20.86 o 6 0 0 997.46 1009.95 27.43 o 7 0 0 10.13 8.99 9.51 o -8 1 0 212.00 253.34 19.20 o -7 1 0 167.26 196.80 15.77 o -6 1 0 666.53 687.35 22.98 o -5 1 0 122.82 116.44 9.86 o -4 1 0 2466.83 2473.62 49.35 o -3 1 0 204.65 172.32 8.13 o -2 1 0 1642.85 1659.38 32.25 o -1 1 0 2481.53 2366.72 65.62 o 0 1 0 204.83 216.90 3.80 o 1 1 0 8.97 11.21 1.53 o 2 1 0 45.16 37.06 3.38 o 4 1 0 136.62 145.10 7.56 o 5 1 0 0.90 8.36 5.59 o 6 1 0 5.04 0.61 6.34 o 7 1 0 0.49 -0.46 6.45 o 8 1 0 0.15 -15.94 10.66 o -7 2 0 173.27 188.32 15.96 o -6 2 0 5.78 2.09 8.90 o -5 2 0 1151.44 1167.46 30.52 o -4 2 0 10.31 12.28 4.17 o -3 2 0 656.37 659.62 17.89 o -2 2 0 7.63 10.39 3.67 o -1 2 0 722.37 748.93 11.29 o 0 2 0 816.13 867.16 12.92 o 1 2 0 297.84 331.31 5.95 o 2 2 0 1127.93 1084.20 22.23 o 3 2 0 26.04 26.62 4.12 o 4 2 0 573.77 594.60 17.16 o 5 2 0 29.00 29.56 4.56 o 6 2 0 362.19 397.46 11.66 o 7 2 0 46.80 47.06 12.02 o 8 2 0 206.42 194.97 17.23 o -7 3 0 0.18 -4.15 9.35 o -6 3 0 116.31 121.99 10.60 o -5 3 0 1.15 3.79 4.99 o -4 3 0 744.45 749.74 13.79 o -3 3 0 740.69 759.11 12.79 o -2 3 0 1075.16 1071.26 25.08 o -1 3 0 142.13 136.79 5.30 o 0 3 0 3185.85 3135.19 41.53 o 1 3 0 457.86 468.40 8.68 o 2 3 0 1547.42 1505.97 30.38 o 3 3 0 1461.28 1422.02 29.88 o 4 3 0 1725.38 1825.22 38.48 o 5 3 0 1616.93 1570.35 36.13 o 6 3 0 1301.50 1315.66 22.64 o 7 3 0 142.95 165.82 14.67 o 8 3 0 220.16 220.98 18.75 o -6 4 0 142.22 140.23 12.07 o -5 4 0 861.14 849.08 17.10 o -4 4 0 261.95 256.34 9.20 o -3 4 0 1112.61 1084.31 17.15 o -2 4 0 562.42 531.53 10.37 o -1 4 0 2666.18 2613.37 36.06 o 0 4 0 2767.50 2944.53 32.94 o 1 4 0 7065.17 6998.39 89.13 o 2 4 0 40.81 31.39 3.29 o 3 4 0 4459.36 4337.94 81.11 o 4 4 0 306.20 313.40 12.31 o 5 4 0 457.57 461.90 16.95 o 6 4 0 5.35 5.58 8.29 o 7 4 0 207.98 220.66 17.10 o 8 4 0 2.70 -2.32 11.36 o -6 5 0 86.12 95.84 12.08 o -5 5 0 687.53 672.61 16.07 o -4 5 0 151.69 169.25 12.67 o -3 5 0 1837.85 1807.67 25.76 o -2 5 0 46.40 49.63 4.96 o -1 5 0 2501.63 2578.38 26.87 o 0 5 0 259.64 247.93 7.59 o 1 5 0 232.55 210.24 7.41 o 2 5 0 393.62 422.47 10.06 o 3 5 0 359.06 315.10 12.07 o 4 5 0 32.02 39.63 7.17 o 5 5 0 19.17 22.00 7.82 o 6 5 0 1.45 4.60 8.05 o 7 5 0 38.78 44.74 10.94 o -5 6 0 99.79 98.05 11.56 o -4 6 0 74.81 73.75 7.90 o -3 6 0 629.45 602.44 14.09 o -2 6 0 476.26 491.82 11.95 o -1 6 0 137.25 137.51 6.82 o 0 6 0 64.41 67.37 3.71 o 1 6 0 643.98 647.07 9.09 o 2 6 0 276.18 261.51 9.92 o 3 6 0 1015.59 1013.69 15.07 o 4 6 0 118.99 130.42 7.48 o 5 6 0 408.18 392.95 16.89 o 6 6 0 63.76 64.51 11.18 o 7 6 0 422.75 434.44 20.76 o -4 7 0 3.77 13.26 7.51 o -3 7 0 238.91 259.47 15.83 o -2 7 0 22.34 26.87 6.05 o -1 7 0 742.91 777.47 15.29 o 0 7 0 841.80 816.19 11.18 o 1 7 0 972.84 996.06 12.60 o 2 7 0 13.53 13.54 3.34 o 3 7 0 1073.92 1061.13 15.46 o 4 7 0 330.62 326.54 11.40 o 5 7 0 1153.12 725.84 24.12 o 6 7 0 697.40 700.56 23.90 o -3 8 0 293.79 266.49 12.41 o -2 8 0 915.63 868.28 18.39 o -1 8 0 835.96 798.06 16.61 o 0 8 0 964.34 984.71 15.45 o 1 8 0 482.74 491.61 9.21 o 2 8 0 1145.72 1143.02 19.80 o 3 8 0 898.22 854.90 13.65 o 4 8 0 666.84 640.12 35.99 o 7 8 0 38.56 10.81 14.15 o -2 9 0 515.47 504.47 15.43 o -1 9 0 13.35 11.09 7.23 o 0 9 0 250.25 264.36 10.98 o 1 9 0 10.58 9.46 5.39 o 2 9 0 305.79 336.77 8.65 o 3 9 0 43.31 33.43 6.41 o 4 9 0 245.76 261.45 19.07 o 6 9 0 19.53 7.63 13.64 o 0 10 0 168.34 181.16 18.91 o 1 10 0 105.89 122.12 8.05 o 2 10 0 194.18 193.19 9.15 o 3 10 0 283.41 276.02 19.93 o 4 10 0 389.15 425.99 24.76 o -4 -10 1 449.30 453.53 25.25 o -3 -10 1 240.90 186.25 19.36 o -2 -10 1 528.67 518.81 18.51 o -1 -10 1 184.71 171.28 12.53 o 0 -10 1 234.35 222.16 29.83 o -4 -9 1 652.39 608.59 27.92 o -3 -9 1 34.91 23.92 6.69 o -2 -9 1 1221.58 1215.32 21.01 o -1 -9 1 135.83 147.51 7.91 o 0 -9 1 582.68 623.87 13.91 o 1 -9 1 59.22 77.07 10.41 o 2 -9 1 371.88 413.62 14.56 o -5 -8 1 68.47 47.46 8.61 o -4 -8 1 33.71 31.24 7.89 o -3 -8 1 1.06 0.87 6.54 o -2 -8 1 4.25 2.28 4.49 o -1 -8 1 38.30 39.02 5.31 o 0 -8 1 113.78 137.23 7.40 o 1 -8 1 65.63 79.42 7.58 o 2 -8 1 23.41 30.06 7.41 o 3 -8 1 48.97 68.47 9.01 o -6 -7 1 626.58 642.18 24.86 o -5 -7 1 98.69 102.50 9.05 o -4 -7 1 69.71 67.34 7.36 o -3 -7 1 30.19 28.85 4.90 o -2 -7 1 743.66 746.68 20.21 o -1 -7 1 273.35 285.69 7.88 o 0 -7 1 2200.25 2190.37 32.96 o 1 -7 1 179.08 174.16 7.23 o 2 -7 1 580.80 597.06 14.33 o 3 -7 1 344.61 332.28 12.34 o 4 -7 1 892.61 858.06 19.46 o -7 -6 1 371.23 379.31 21.80 o -6 -6 1 318.36 315.23 17.43 o -5 -6 1 521.06 524.70 26.83 o -4 -6 1 2005.36 1988.46 32.28 o -3 -6 1 1370.29 1397.33 19.44 o -2 -6 1 2401.85 2400.73 47.81 o -1 -6 1 1273.98 1288.93 19.07 o 0 -6 1 492.13 526.96 8.21 o 1 -6 1 528.59 531.14 20.84 o 2 -6 1 917.66 861.79 16.20 o 3 -6 1 503.97 481.19 12.82 o 4 -6 1 406.92 406.22 13.15 o 5 -6 1 18.47 7.00 8.61 o -8 -5 1 39.37 38.19 13.49 o -7 -5 1 504.28 501.95 22.56 o -6 -5 1 85.06 85.81 11.50 o -5 -5 1 1178.18 1193.95 31.30 o -4 -5 1 300.33 312.73 10.33 o -3 -5 1 776.80 743.59 15.27 o -2 -5 1 281.39 302.90 8.90 o -1 -5 1 1577.50 1545.87 24.55 o 0 -5 1 108.26 107.30 11.40 o 1 -5 1 445.18 418.61 6.85 o 2 -5 1 145.01 141.93 6.80 o 3 -5 1 270.05 253.71 9.31 o 4 -5 1 366.32 368.85 11.58 o 5 -5 1 592.11 589.76 15.51 o 6 -5 1 140.97 126.48 13.13 o -8 -4 1 1.14 -5.91 12.63 o -7 -4 1 334.01 337.69 20.10 o -6 -4 1 16.20 20.81 8.90 o -5 -4 1 69.64 67.98 9.03 o -4 -4 1 41.30 46.94 5.14 o -3 -4 1 19.38 14.02 5.60 o -2 -4 1 127.79 145.85 6.77 o -1 -4 1 74.67 81.91 4.63 o 0 -4 1 1892.31 2016.15 29.43 o 1 -4 1 372.66 437.96 7.72 o 2 -4 1 224.95 204.19 6.96 o 3 -4 1 280.74 298.41 14.23 o 4 -4 1 302.23 292.82 9.58 o 5 -4 1 236.21 232.80 10.07 o 6 -4 1 157.97 148.49 11.99 o -8 -3 1 8.86 9.60 8.82 o -7 -3 1 48.35 54.24 12.87 o -6 -3 1 68.50 83.00 11.07 o -5 -3 1 638.02 647.73 23.45 o -4 -3 1 18.10 19.89 5.61 o -3 -3 1 230.12 166.49 8.87 o -2 -3 1 642.01 685.46 20.33 o -1 -3 1 4102.40 3991.89 51.79 o 0 -3 1 333.88 311.24 10.70 o 1 -3 1 6263.57 6192.03 84.76 o 2 -3 1 1383.43 1472.40 32.21 o 3 -3 1 3630.40 3580.87 41.86 o 4 -3 1 473.66 445.59 10.71 o 5 -3 1 689.43 677.68 17.62 o 6 -3 1 68.34 75.15 9.53 o 7 -3 1 696.24 691.43 21.94 o -8 -2 1 4.03 -7.66 12.64 o -7 -2 1 1258.53 1264.83 24.88 o -6 -2 1 134.99 144.09 12.94 o -5 -2 1 1046.82 1078.77 21.56 o -4 -2 1 1346.44 1422.74 21.43 o -3 -2 1 3803.93 3860.46 72.64 o -2 -2 1 2642.97 2572.61 49.00 o -1 -2 1 8197.05 7470.82 93.17 o 0 -2 1 270.04 283.95 5.96 o 1 -2 1 2976.56 2884.47 38.42 o 2 -2 1 857.12 822.09 19.46 o 3 -2 1 850.02 832.43 21.14 o 4 -2 1 194.73 179.42 8.56 o 5 -2 1 554.78 555.11 31.64 o 6 -2 1 67.86 71.68 8.75 o 7 -2 1 150.55 127.31 39.68 o -8 -1 1 372.34 312.12 20.62 o -7 -1 1 361.36 338.25 19.76 o -6 -1 1 646.59 674.75 12.44 o -5 -1 1 368.17 384.12 10.40 o -4 -1 1 1100.57 1152.84 18.56 o -3 -1 1 426.42 433.40 8.34 o -2 -1 1 1684.81 1791.47 35.12 o -1 -1 1 1971.51 1900.06 34.38 o 0 -1 1 136.74 159.39 3.36 o 1 -1 1 40.88 52.69 1.73 o 2 -1 1 587.60 609.42 9.61 o 3 -1 1 58.95 56.38 3.54 o 4 -1 1 0.75 0.72 6.60 o 5 -1 1 132.09 133.16 10.35 o 6 -1 1 47.41 50.17 9.68 o 7 -1 1 463.91 463.12 21.09 o 8 -1 1 12.16 15.88 11.32 o -8 0 1 101.08 83.79 14.57 o -7 0 1 50.29 73.89 11.35 o -6 0 1 38.75 35.78 8.15 o -5 0 1 183.02 191.36 10.85 o -4 0 1 252.10 247.90 10.08 o -3 0 1 2.36 6.06 3.12 o -2 0 1 201.21 207.62 6.23 o -1 0 1 3279.61 3241.68 41.13 o 0 0 1 453.24 248.59 5.96 o 1 0 1 1508.35 1542.22 29.65 o 2 0 1 6892.93 6887.80 87.28 o 3 0 1 4135.79 4191.36 76.50 o 4 0 1 41.54 43.61 5.95 o 5 0 1 396.44 400.95 10.53 o 6 0 1 354.20 359.91 16.22 o 7 0 1 95.92 124.24 13.21 o 8 0 1 28.31 35.94 12.82 o -7 1 1 73.55 86.68 12.75 o -6 1 1 16.01 21.30 8.91 o -5 1 1 140.28 142.94 10.41 o -4 1 1 727.70 736.84 19.27 o -3 1 1 1379.87 1414.98 29.31 o -2 1 1 483.67 466.73 11.72 o -1 1 1 9028.64 7930.43 100.01 o 0 1 1 141.99 170.21 18.50 o 1 1 1 1329.93 1337.41 26.48 o 4 1 1 4065.45 4151.82 76.90 o 5 1 1 413.79 409.67 14.56 o 6 1 1 751.50 791.51 16.73 o 7 1 1 409.41 422.14 18.60 o 8 1 1 440.51 482.48 22.64 o -7 2 1 110.35 100.03 13.99 o -6 2 1 541.68 553.01 21.80 o -5 2 1 435.11 461.46 18.10 o -4 2 1 2200.50 2138.91 32.60 o -3 2 1 86.00 76.07 6.69 o -2 2 1 7508.13 6777.31 120.76 o -1 2 1 406.15 397.30 7.21 o 0 2 1 4204.67 4131.80 53.47 o 1 2 1 696.03 700.77 8.57 o 2 2 1 3925.47 3665.37 66.03 o 3 2 1 15.32 25.11 3.89 o 4 2 1 511.69 526.98 15.37 o 5 2 1 135.72 152.30 9.43 o 6 2 1 224.08 228.50 9.76 o 7 2 1 3.69 3.42 5.06 o 8 2 1 17.81 10.18 11.87 o -7 3 1 274.90 288.69 19.20 o -6 3 1 1008.14 964.53 30.05 o -5 3 1 126.60 117.11 13.53 o -4 3 1 686.75 680.69 15.34 o -3 3 1 783.76 805.39 23.72 o -2 3 1 802.98 859.61 24.44 o -1 3 1 1389.55 1434.45 20.88 o 0 3 1 455.11 496.02 7.47 o 1 3 1 170.34 186.47 4.46 o 2 3 1 244.12 221.95 7.22 o 3 3 1 49.07 48.42 4.59 o 4 3 1 324.32 352.40 12.17 o 5 3 1 0.59 4.96 6.17 o 6 3 1 114.91 101.69 6.89 o 7 3 1 1.28 3.44 5.09 o 8 3 1 11.34 21.49 8.49 o -6 4 1 222.63 211.77 36.64 o -5 4 1 14.71 14.12 5.85 o -4 4 1 207.79 213.12 8.62 o -3 4 1 131.30 125.69 11.22 o -2 4 1 1376.78 1355.83 17.49 o -1 4 1 740.94 829.62 14.17 o 0 4 1 2498.81 2494.84 28.41 o 1 4 1 237.49 268.58 5.74 o 2 4 1 1886.71 1842.20 25.86 o 3 4 1 53.24 56.73 5.35 o 4 4 1 2066.10 2064.94 41.95 o 5 4 1 15.50 17.01 6.44 o 6 4 1 837.30 873.91 25.55 o 7 4 1 359.66 389.16 18.74 o 8 4 1 653.34 648.57 18.78 o -6 5 1 75.79 73.73 9.09 o -5 5 1 12.72 12.25 6.71 o -4 5 1 699.86 673.67 14.87 o -3 5 1 297.04 281.83 9.38 o -2 5 1 1382.63 1344.92 19.83 o -1 5 1 685.02 689.33 17.83 o 0 5 1 1720.13 1651.39 20.77 o 1 5 1 282.41 260.30 8.66 o 2 5 1 3756.88 3798.92 42.16 o 3 5 1 2188.81 2273.54 45.09 o 4 5 1 461.87 431.48 14.43 o 5 5 1 1326.65 1385.87 32.54 o 6 5 1 350.33 358.88 16.30 o 7 5 1 218.57 231.06 12.62 o 8 5 1 33.18 37.97 14.09 o -5 6 1 356.15 342.01 13.51 o -4 6 1 496.93 468.12 13.50 o -3 6 1 734.04 710.46 15.11 o -2 6 1 588.71 583.31 12.82 o -1 6 1 3590.33 3592.92 65.30 o 0 6 1 11.98 15.33 2.95 o 1 6 1 3128.02 3173.24 32.35 o 2 6 1 415.86 408.27 10.73 o 3 6 1 999.07 1006.85 19.85 o 4 6 1 153.57 180.01 10.72 o 5 6 1 768.96 739.77 21.77 o 6 6 1 7.99 19.55 8.95 o 7 6 1 65.22 75.64 14.04 o 8 6 1 0.47 6.04 13.13 o -4 7 1 36.79 41.66 8.09 o -3 7 1 1245.99 1232.69 21.95 o -2 7 1 2.77 3.93 5.52 o -1 7 1 2.12 0.95 4.65 o 0 7 1 25.17 37.61 3.84 o 1 7 1 33.30 38.31 3.69 o 2 7 1 2.67 3.33 1.92 o 3 7 1 98.68 94.74 4.38 o 4 7 1 756.83 737.20 13.53 o 5 7 1 204.96 198.70 23.22 o 6 7 1 323.76 319.66 20.43 o 7 7 1 50.17 45.65 14.33 o -4 8 1 1.80 4.18 8.14 o -3 8 1 188.28 165.32 10.29 o -2 8 1 17.97 19.54 6.76 o -1 8 1 571.40 615.41 14.71 o 0 8 1 6.08 12.36 5.60 o 1 8 1 485.05 494.34 9.00 o 2 8 1 596.99 597.62 11.03 o 3 8 1 720.90 708.38 11.91 o 4 8 1 14.04 16.79 9.50 o 5 8 1 257.61 285.26 19.16 o 6 8 1 13.59 6.55 11.97 o 7 8 1 313.10 355.36 25.15 o -2 9 1 173.62 178.55 14.00 o -1 9 1 1099.57 1110.91 33.02 o 0 9 1 311.48 292.93 11.16 o 1 9 1 1406.94 1395.08 19.57 o 2 9 1 716.79 685.14 12.57 o 3 9 1 792.10 785.80 16.24 o 4 9 1 326.57 317.26 20.36 o 5 9 1 1030.98 1064.87 36.78 o 6 9 1 117.81 160.95 19.28 o -1 10 1 189.57 192.36 14.76 o 0 10 1 373.01 403.73 24.23 o 1 10 1 36.43 36.20 7.85 o 2 10 1 334.93 355.44 28.47 o 3 10 1 35.74 18.52 6.78 o 4 10 1 112.14 109.77 14.95 o 5 10 1 16.54 32.80 13.50 o -5 -9 2 192.32 180.20 15.84 o -4 -9 2 73.00 60.43 10.14 o -3 -9 2 906.52 861.50 22.50 o -2 -9 2 212.86 201.78 13.25 o -1 -9 2 1006.26 1075.48 25.65 o 0 -9 2 152.28 157.16 11.87 o 1 -9 2 502.24 512.80 15.36 o -6 -8 2 360.58 377.59 16.79 o -5 -8 2 364.65 334.07 14.76 o -4 -8 2 452.85 445.46 28.42 o -3 -8 2 980.28 954.82 38.58 o -2 -8 2 579.14 587.37 17.35 o -1 -8 2 336.84 344.48 9.93 o 0 -8 2 981.37 956.68 15.95 o 1 -8 2 160.09 177.49 8.33 o 2 -8 2 628.79 626.68 15.95 o 3 -8 2 96.28 90.03 9.66 o -7 -7 2 14.88 3.77 11.93 o -6 -7 2 197.37 223.11 17.71 o -5 -7 2 51.09 45.09 8.11 o -4 -7 2 1263.22 1210.44 24.55 o -3 -7 2 120.24 112.95 11.64 o 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259.37 217.28 22.72 o 1 7 13 615.10 633.35 17.68 o 2 7 13 29.63 26.01 8.82 o 3 7 13 447.92 464.62 15.85 o