#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:49:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227583.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227583_Fobs loop_ _publ_author_name 'Kargar, Hadi' 'Kia, Reza' 'Akkurt, Mehmet' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone ; _journal_coeditor_code HB5704 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2999 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.4564 _cell_length_b 8.3515 _cell_length_c 27.7153 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8219 _cod_data_source_file hb5704Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 2 0 0 5155.27 5324.04 24.71 o 4 0 0 4.05 14.85 10.85 o 1 1 0 2948.60 2681.62 20.20 o 2 1 0 686.93 652.05 9.65 o 3 1 0 116.06 122.30 7.59 o 4 1 0 762.43 768.59 9.27 o 5 1 0 24.57 27.22 8.58 o 0 2 0 5985.63 5379.27 123.70 o 1 2 0 9738.64 9941.92 154.74 o 2 2 0 151.14 136.87 8.36 o 3 2 0 1027.55 1053.79 12.22 o 4 2 0 6.54 17.70 7.89 o 5 2 0 138.34 105.06 8.59 o 1 3 0 1464.35 1418.50 13.95 o 2 3 0 1.39 7.11 10.53 o 3 3 0 702.96 693.83 10.01 o 4 3 0 49.67 67.44 8.53 o 5 3 0 44.12 55.76 9.85 o 0 4 0 4235.45 4163.53 107.71 o 1 4 0 908.72 866.70 15.79 o 2 4 0 54.66 76.18 10.16 o 3 4 0 1011.27 1057.66 18.69 o 4 4 0 92.14 111.63 9.35 o 1 5 0 542.68 511.41 9.57 o 2 5 0 157.39 170.28 10.62 o 3 5 0 1.21 11.68 8.77 o 4 5 0 556.96 568.56 22.07 o 0 6 0 5241.59 4921.03 93.36 o 1 6 0 173.91 168.41 8.64 o 2 6 0 917.65 817.55 22.64 o 3 6 0 0.90 12.33 10.39 o 4 6 0 4.88 15.22 10.94 o 1 7 0 6.27 16.36 8.19 o 2 7 0 192.10 230.81 12.41 o 3 7 0 289.80 268.06 9.11 o 0 8 0 29.39 64.65 14.45 o 1 8 0 30.03 42.83 8.42 o 2 8 0 109.59 148.37 11.02 o 1 9 0 314.29 306.10 9.21 o 2 9 0 61.71 84.09 11.13 o 0 10 0 59.87 34.24 11.55 o 2 0 1 2379.02 2339.07 15.98 o 3 0 1 69.04 59.90 8.30 o 4 0 1 745.22 763.08 9.40 o 5 0 1 48.01 40.83 8.25 o -5 1 1 42.51 36.67 8.18 o -4 1 1 21.12 27.02 8.17 o -3 1 1 762.25 732.49 9.14 o -2 1 1 1795.10 1673.80 17.49 o -1 1 1 3160.75 3068.35 48.59 o 0 1 1 1286.44 1288.23 20.28 o 1 1 1 3146.64 3043.51 38.78 o 2 1 1 1802.65 1703.47 11.43 o 3 1 1 755.75 720.20 9.42 o 4 1 1 20.76 32.33 7.83 o 5 1 1 42.61 32.06 8.19 o -5 2 1 78.51 69.56 9.75 o -4 2 1 206.67 207.50 9.08 o -3 2 1 575.93 569.60 8.30 o -2 2 1 2120.50 2077.03 17.66 o -1 2 1 5834.51 5967.69 25.60 o 0 2 1 203.06 236.22 13.31 o 1 2 1 5831.67 5988.15 25.69 o 2 2 1 2116.76 2083.21 18.63 o 3 2 1 576.79 563.92 8.46 o 4 2 1 206.64 212.47 8.55 o 5 2 1 79.24 83.93 8.95 o -5 3 1 23.98 21.55 9.78 o -4 3 1 16.73 11.53 7.29 o -3 3 1 1124.83 1136.97 18.34 o -2 3 1 867.11 875.22 12.60 o -1 3 1 2500.94 2447.87 86.63 o 0 3 1 75.29 62.77 9.36 o 1 3 1 2488.91 2487.98 28.02 o 2 3 1 864.67 803.82 25.92 o 3 3 1 1127.36 1150.62 14.47 o 4 3 1 17.31 27.39 7.74 o 5 3 1 22.95 28.84 9.76 o -4 4 1 85.26 73.60 8.44 o -3 4 1 435.53 444.02 9.36 o -2 4 1 154.50 141.77 10.28 o -1 4 1 7588.76 7362.51 46.80 o 0 4 1 282.21 276.55 9.46 o 1 4 1 7545.22 7317.06 97.00 o 2 4 1 156.48 135.61 10.72 o 3 4 1 435.37 450.33 9.26 o 4 4 1 85.71 83.78 9.23 o -4 5 1 63.47 84.82 11.54 o -3 5 1 336.94 356.27 10.86 o -2 5 1 551.23 550.63 12.13 o -1 5 1 832.85 806.90 10.02 o 0 5 1 1877.09 1859.51 12.07 o 1 5 1 828.27 813.88 10.12 o 2 5 1 555.28 573.86 11.37 o 3 5 1 339.86 377.51 10.34 o 4 5 1 63.50 69.93 9.52 o -4 6 1 159.39 144.29 9.85 o -3 6 1 58.31 75.31 10.41 o -2 6 1 460.83 508.38 11.37 o -1 6 1 202.59 200.78 10.02 o 0 6 1 1635.31 1631.88 21.54 o 1 6 1 200.12 204.76 12.57 o 2 6 1 457.80 500.09 18.47 o 3 6 1 58.12 74.02 9.56 o 4 6 1 159.77 166.57 9.34 o -3 7 1 18.39 25.59 10.66 o -2 7 1 367.67 396.71 19.27 o -1 7 1 295.06 279.84 8.84 o 0 7 1 378.00 364.49 8.43 o 1 7 1 294.12 289.72 14.11 o 2 7 1 371.41 364.86 41.25 o 3 7 1 18.63 17.55 11.92 o -3 8 1 37.57 32.75 15.33 o -2 8 1 307.37 331.09 11.53 o -1 8 1 394.49 410.24 9.24 o 0 8 1 190.84 201.52 8.01 o 1 8 1 391.57 393.65 9.19 o 2 8 1 307.89 302.81 11.77 o 3 8 1 37.73 42.25 15.96 o -2 9 1 25.96 14.45 15.54 o -1 9 1 54.15 78.74 8.61 o 0 9 1 12.61 16.19 8.62 o 1 9 1 54.30 66.79 8.70 o 2 9 1 26.01 32.29 11.38 o 0 10 1 71.62 73.44 10.41 o 1 0 2 6203.55 6397.39 45.95 o 2 0 2 4091.42 4243.66 21.58 o 3 0 2 561.09 608.13 9.07 o 4 0 2 20.70 23.84 8.79 o 5 0 2 9.46 8.60 8.56 o -5 1 2 63.98 58.79 8.31 o -4 1 2 80.60 88.71 7.97 o -3 1 2 1814.43 1807.53 11.57 o -2 1 2 3293.98 3015.29 39.14 o -1 1 2 83.26 107.50 15.21 o 0 1 2 647.22 639.61 17.94 o 1 1 2 79.56 98.53 10.95 o 2 1 2 3286.84 3070.80 43.11 o 3 1 2 1805.23 1783.83 10.71 o 4 1 2 78.60 80.68 8.32 o 5 1 2 64.84 77.29 8.25 o -5 2 2 104.97 103.54 9.83 o -4 2 2 508.06 514.91 11.43 o -3 2 2 811.24 822.82 12.35 o -2 2 2 1429.06 1361.76 46.28 o -1 2 2 2389.68 2397.20 39.43 o 0 2 2 753.59 664.69 13.90 o 1 2 2 2419.05 2451.04 31.81 o 2 2 2 1430.27 1385.87 10.34 o 3 2 2 806.95 783.07 8.77 o 4 2 2 510.74 537.13 9.15 o 5 2 2 105.43 105.50 8.23 o -5 3 2 94.07 70.46 9.83 o -4 3 2 114.84 138.43 9.31 o -3 3 2 67.24 80.63 9.03 o -2 3 2 2889.02 2931.12 73.03 o -1 3 2 5613.18 5607.80 55.74 o 0 3 2 2101.41 2004.74 13.72 o 1 3 2 5605.46 5388.24 94.87 o 2 3 2 2889.62 2984.19 20.63 o 3 3 2 67.37 78.47 8.75 o 4 3 2 114.86 134.07 8.27 o 5 3 2 93.80 67.58 9.91 o -4 4 2 20.02 31.30 8.46 o -3 4 2 576.99 573.76 11.37 o -2 4 2 1690.88 1599.28 39.05 o -1 4 2 48.94 67.95 9.37 o 1 4 2 45.93 58.47 8.12 o 2 4 2 1695.00 1630.76 22.38 o 3 4 2 579.67 555.33 12.76 o 4 4 2 20.14 23.39 7.66 o -4 5 2 17.74 15.45 8.66 o -3 5 2 217.69 223.46 10.47 o -2 5 2 707.01 714.27 44.71 o -1 5 2 704.28 722.35 10.05 o 0 5 2 1338.88 1330.15 14.54 o 1 5 2 709.06 719.32 12.04 o 2 5 2 706.69 751.26 16.99 o 3 5 2 218.92 248.84 7.68 o 4 5 2 16.87 31.94 8.90 o -4 6 2 6.64 10.57 8.64 o -3 6 2 12.35 22.86 10.19 o -2 6 2 752.56 770.35 34.44 o -1 6 2 1300.68 1267.51 10.59 o 0 6 2 841.92 841.93 13.86 o 1 6 2 1306.17 1259.47 18.87 o 2 6 2 751.91 667.20 19.71 o 3 6 2 12.06 13.37 7.32 o 4 6 2 6.66 31.76 13.43 o -3 7 2 267.21 254.68 9.29 o -2 7 2 221.63 232.04 11.37 o -1 7 2 408.10 430.70 9.14 o 0 7 2 624.80 643.09 9.03 o 1 7 2 404.08 409.64 9.47 o 2 7 2 220.45 227.49 10.97 o 3 7 2 264.26 278.14 10.80 o -3 8 2 50.40 67.09 11.03 o -2 8 2 94.34 103.04 10.76 o -1 8 2 53.24 52.39 8.45 o 0 8 2 726.79 706.36 9.09 o 1 8 2 54.72 67.27 8.38 o 2 8 2 95.12 108.29 15.87 o 3 8 2 50.50 49.78 9.05 o -2 9 2 49.61 48.50 15.29 o -1 9 2 134.94 123.11 8.84 o 0 9 2 262.46 275.59 9.19 o 1 9 2 135.60 118.84 8.78 o 2 9 2 48.83 63.79 11.11 o 0 10 2 25.70 28.11 9.12 o 1 0 3 1005.38 987.81 12.97 o 2 0 3 234.44 238.24 8.50 o 3 0 3 329.12 303.86 8.39 o 4 0 3 39.34 45.96 8.13 o 5 0 3 136.29 121.05 8.44 o -5 1 3 104.19 111.84 8.41 o -4 1 3 587.68 576.31 9.59 o -3 1 3 1671.38 1682.47 11.22 o -2 1 3 1201.26 1111.78 15.35 o -1 1 3 16726.70 16125.17 112.24 o 0 1 3 7104.93 6968.35 106.44 o 1 1 3 16711.04 16555.09 234.86 o 2 1 3 1196.85 1120.19 14.33 o 3 1 3 1671.70 1660.36 12.17 o 4 1 3 586.56 563.26 9.23 o 5 1 3 103.61 106.78 8.46 o -5 2 3 85.26 74.74 12.31 o -4 2 3 86.66 95.58 9.46 o -3 2 3 338.75 339.11 9.29 o -2 2 3 224.16 227.95 8.38 o -1 2 3 2297.52 2376.56 28.78 o 0 2 3 15899.80 16486.60 122.09 o 1 2 3 2300.36 2374.28 15.89 o 2 2 3 222.79 232.66 7.86 o 3 2 3 335.61 344.84 7.35 o 4 2 3 87.42 93.21 8.47 o 5 2 3 85.10 82.43 8.36 o -5 3 3 44.55 38.91 9.60 o -4 3 3 1436.40 1470.70 11.82 o -3 3 3 386.14 379.99 9.77 o -2 3 3 1474.60 1434.63 59.98 o -1 3 3 349.68 353.95 11.51 o 0 3 3 211.70 207.39 10.39 o 1 3 3 348.50 346.72 10.01 o 2 3 3 1480.72 1520.84 22.79 o 3 3 3 384.21 399.89 8.97 o 4 3 3 1431.68 1468.06 16.49 o 5 3 3 45.32 56.93 9.76 o -4 4 3 29.37 41.16 8.63 o -3 4 3 55.51 62.69 10.39 o -2 4 3 183.07 194.35 10.38 o -1 4 3 631.00 559.39 15.52 o 1 4 3 637.87 570.75 9.28 o 2 4 3 176.87 191.75 8.71 o 3 4 3 55.56 57.17 8.56 o 4 4 3 29.07 32.43 8.11 o -4 5 3 90.58 93.06 10.33 o -3 5 3 410.32 382.99 27.41 o -2 5 3 521.35 531.97 11.68 o -1 5 3 1623.79 1625.17 15.64 o 0 5 3 60.12 89.57 8.39 o 1 5 3 1629.02 1637.32 19.50 o 2 5 3 523.36 510.86 34.20 o 3 5 3 408.11 408.88 16.18 o 4 5 3 90.04 115.96 9.53 o -4 6 3 47.54 56.38 8.33 o -3 6 3 233.99 244.01 10.57 o -2 6 3 159.99 168.46 10.69 o -1 6 3 524.23 519.11 9.32 o 0 6 3 25.24 33.47 7.83 o 1 6 3 526.57 524.72 13.46 o 2 6 3 160.94 169.37 10.86 o 3 6 3 233.14 249.09 9.33 o 4 6 3 47.22 60.73 9.00 o -3 7 3 77.67 93.14 10.65 o -2 7 3 85.69 70.94 13.81 o -1 7 3 1079.44 1077.84 10.42 o 0 7 3 103.10 102.98 10.97 o 1 7 3 1082.99 1098.41 22.19 o 2 7 3 85.96 99.29 10.55 o 3 7 3 76.65 88.77 9.01 o -3 8 3 69.26 119.69 15.68 o -2 8 3 25.47 23.91 16.48 o -1 8 3 143.33 141.16 8.64 o 0 8 3 1127.84 1059.58 11.54 o 1 8 3 145.34 130.20 8.65 o 2 8 3 25.96 15.47 10.43 o 3 8 3 69.22 89.75 9.81 o -2 9 3 29.49 47.92 11.01 o -1 9 3 31.02 57.12 9.62 o 0 9 3 25.34 38.99 7.98 o 1 9 3 31.45 38.03 8.64 o 2 9 3 30.14 47.31 16.79 o 0 10 3 72.05 90.05 8.76 o 0 0 4 29.21 39.99 23.56 o 2 0 4 12.01 9.10 8.00 o 3 0 4 209.78 213.36 7.68 o 4 0 4 10.93 19.43 7.47 o 5 0 4 88.88 105.03 8.86 o -5 1 4 179.13 172.67 9.98 o -4 1 4 148.51 153.39 8.26 o -3 1 4 1546.10 1534.09 16.05 o -2 1 4 79.41 70.44 7.96 o -1 1 4 7733.12 7629.55 185.11 o 0 1 4 33.32 45.38 12.49 o 1 1 4 7715.47 7904.56 130.43 o 2 1 4 77.55 70.21 7.79 o 3 1 4 1558.61 1535.48 14.79 o 4 1 4 148.93 160.36 8.16 o 5 1 4 177.51 170.86 8.52 o -5 2 4 46.79 47.45 9.78 o -4 2 4 535.30 561.86 13.48 o -3 2 4 64.59 73.65 8.60 o -2 2 4 1093.95 1079.96 18.35 o -1 2 4 819.97 797.18 11.63 o 0 2 4 73.09 69.82 10.52 o 1 2 4 810.47 782.98 11.47 o 2 2 4 1094.88 1090.47 9.73 o 3 2 4 64.84 77.85 6.96 o 4 2 4 537.45 552.02 8.18 o 5 2 4 47.01 47.28 8.31 o -5 3 4 24.86 15.73 14.73 o -4 3 4 510.11 482.86 10.12 o -3 3 4 436.13 456.71 9.03 o -2 3 4 4254.03 4379.04 73.04 o -1 3 4 266.27 311.67 11.40 o 0 3 4 16567.58 16367.09 75.80 o 1 3 4 267.25 311.63 8.43 o 2 3 4 4261.78 4349.49 37.69 o 3 3 4 437.76 472.67 8.95 o 4 3 4 509.12 501.19 8.59 o 5 3 4 24.76 32.05 9.70 o -4 4 4 272.59 268.63 9.09 o -3 4 4 83.72 76.11 9.08 o -2 4 4 1035.59 1025.93 12.28 o -1 4 4 1307.60 1318.99 12.67 o 0 4 4 208.85 205.53 8.87 o 1 4 4 1313.52 1309.01 15.33 o 2 4 4 1023.04 979.68 42.07 o 3 4 4 82.95 92.47 9.34 o 4 4 4 272.22 274.73 9.06 o -4 5 4 19.67 24.92 8.21 o -3 5 4 258.34 252.05 8.87 o -2 5 4 340.48 352.48 22.19 o -1 5 4 432.04 413.20 16.96 o 0 5 4 1698.34 1681.40 20.79 o 1 5 4 431.32 423.57 8.83 o 2 5 4 342.23 334.40 9.11 o 3 5 4 261.42 283.79 9.20 o 4 5 4 19.74 -3.90 9.41 o -4 6 4 0.47 8.32 12.08 o -3 6 4 239.86 229.73 15.92 o -2 6 4 169.10 183.58 10.55 o -1 6 4 1164.11 1126.22 25.04 o 0 6 4 489.41 449.27 8.79 o 1 6 4 1153.96 1117.70 28.51 o 2 6 4 167.93 183.09 8.79 o 3 6 4 241.48 235.72 8.93 o 4 6 4 0.49 8.51 9.54 o -3 7 4 377.15 360.28 12.15 o -2 7 4 27.24 21.78 8.77 o -1 7 4 285.92 332.16 9.96 o 0 7 4 12.93 20.76 8.10 o 1 7 4 287.16 321.18 9.66 o 2 7 4 28.10 35.91 8.65 o 3 7 4 379.49 388.30 9.37 o -3 8 4 33.71 43.12 11.03 o -2 8 4 16.97 22.08 21.04 o -1 8 4 386.30 403.29 10.25 o 0 8 4 282.12 271.58 8.16 o 1 8 4 381.31 402.65 18.19 o 2 8 4 16.75 25.10 8.64 o 3 8 4 33.97 42.58 10.42 o -1 9 4 4.41 23.21 9.54 o 0 9 4 356.13 365.67 11.34 o 1 9 4 4.39 10.15 8.56 o 2 9 4 168.06 164.58 9.31 o 0 10 4 45.19 50.52 9.54 o 2 0 5 3590.78 3841.51 31.50 o 3 0 5 1662.38 1683.32 22.20 o 4 0 5 77.18 67.52 7.83 o 5 0 5 293.45 287.41 11.20 o -5 1 5 11.88 21.31 10.16 o -4 1 5 126.85 133.35 8.60 o -3 1 5 432.70 449.03 8.89 o -2 1 5 2194.11 2143.58 25.92 o -1 1 5 10254.62 10211.36 141.29 o 0 1 5 2444.35 2563.84 15.33 o 1 1 5 10282.19 10294.38 95.90 o 2 1 5 2190.36 2165.12 31.06 o 3 1 5 437.78 427.56 7.62 o 4 1 5 127.09 121.89 7.80 o 5 1 5 11.54 15.90 8.17 o -5 2 5 37.12 53.30 12.31 o -4 2 5 4.54 13.87 9.32 o -3 2 5 677.55 665.39 10.47 o -2 2 5 2664.86 2646.78 38.05 o -1 2 5 1616.97 1615.55 12.54 o 0 2 5 241.53 244.13 11.98 o 1 2 5 1602.32 1597.28 12.57 o 2 2 5 2668.57 2672.85 13.74 o 3 2 5 680.01 668.23 7.93 o 4 2 5 4.74 8.12 7.03 o 5 2 5 36.49 34.37 8.35 o -5 3 5 9.34 17.93 11.17 o -4 3 5 149.98 150.05 9.38 o -3 3 5 409.01 425.82 9.95 o -2 3 5 3159.20 3145.60 28.37 o -1 3 5 277.34 301.37 10.54 o 0 3 5 89.48 108.76 8.61 o 1 3 5 276.28 315.62 8.36 o 2 3 5 3166.78 3129.63 21.03 o 3 3 5 408.98 406.62 8.65 o 4 3 5 153.23 157.93 7.79 o 5 3 5 9.38 15.13 9.19 o -4 4 5 40.41 51.63 8.60 o -3 4 5 119.97 127.63 16.40 o -2 4 5 1785.53 1737.65 24.44 o -1 4 5 1199.95 1207.42 13.95 o 0 4 5 3368.49 3173.77 27.77 o 1 4 5 1210.75 1223.78 15.07 o 2 4 5 1793.01 1720.44 15.85 o 3 4 5 121.86 129.05 13.54 o 4 4 5 41.05 61.44 12.79 o -4 5 5 144.43 150.09 8.71 o -3 5 5 27.31 18.35 8.40 o -2 5 5 553.41 610.77 15.12 o -1 5 5 2222.52 2119.87 75.56 o 0 5 5 15.35 31.34 8.15 o 1 5 5 2223.74 2209.24 17.37 o 2 5 5 551.46 589.64 13.28 o 3 5 5 26.85 28.20 8.48 o 4 5 5 145.73 154.24 9.77 o -4 6 5 67.13 45.04 14.65 o -3 6 5 290.12 294.16 12.01 o -2 6 5 265.31 264.90 10.46 o -1 6 5 149.33 138.74 9.67 o 0 6 5 492.65 511.83 8.63 o 1 6 5 146.30 143.95 7.40 o 2 6 5 266.38 279.35 9.00 o 3 6 5 290.51 305.40 21.08 o 4 6 5 67.61 52.72 9.21 o -3 7 5 77.15 96.25 11.96 o -2 7 5 233.97 225.64 10.77 o -1 7 5 832.32 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