#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181305 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238343.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_2238343_Fobs loop_ _publ_author_name 'Bandeira, Katlen C. T.' 'Bresolin, Leandro' 'N\"ather, Christian' 'Jess, Inke' 'de Oliveira, Adriano Bof' _publ_section_title ; 1-(5-Bromo-2-oxoindolin-3-ylidene)-4-phenylthiosemicarbazide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1337 _journal_page_last o1338 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.272 _cell_angle_gamma 90.000 _cell_length_a 5.6882 _cell_length_b 18.4086 _cell_length_c 14.4668 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file fy2102Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Adriano8 at 200 K in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.13 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 675.21 567.38 45.70 o 2 0 0 3799.11 3831.59 66.49 o 3 0 0 4178.80 4009.96 54.11 o 4 0 0 10.57 19.23 24.35 o 1 1 0 4466.25 3871.16 99.67 o 2 1 0 312.28 373.86 34.25 o 3 1 0 617.56 627.80 33.53 o 4 1 0 981.36 972.36 31.82 o 5 1 0 468.29 410.67 31.69 o 1 2 0 172.94 148.30 22.31 o 2 2 0 6004.17 6304.65 88.73 o 3 2 0 2667.23 3002.62 53.47 o 4 2 0 343.95 295.35 26.16 o 5 2 0 20.80 7.91 28.67 o 2 3 0 3774.54 3535.91 43.71 o 3 3 0 2025.29 1996.14 34.01 o 4 3 0 216.75 186.53 20.01 o 5 3 0 434.13 445.13 30.63 o 6 3 0 8.49 -0.85 33.01 o 0 4 0 542.56 728.64 22.80 o 1 4 0 4861.96 5112.46 38.32 o 2 4 0 1035.20 912.68 18.90 o 3 4 0 1152.03 1099.18 21.33 o 4 4 0 346.35 356.72 27.85 o 5 4 0 210.10 169.46 23.09 o 6 4 0 89.17 91.62 33.66 o 1 5 0 93.93 114.55 15.60 o 2 5 0 783.42 793.76 15.97 o 3 5 0 27.51 32.61 14.21 o 4 5 0 343.32 379.85 24.71 o 5 5 0 33.33 15.42 20.48 o 6 5 0 0.04 23.11 32.06 o 0 6 0 13429.51 13102.73 328.15 o 1 6 0 4739.54 4834.23 59.80 o 2 6 0 2601.41 2429.48 25.97 o 3 6 0 1113.05 1085.92 17.28 o 4 6 0 1001.86 1031.63 19.42 o 5 6 0 66.52 67.09 18.92 o 6 6 0 20.40 44.10 24.48 o 1 7 0 4022.15 3775.77 23.80 o 2 7 0 3383.24 3589.60 32.55 o 3 7 0 4564.14 4788.14 62.32 o 4 7 0 96.50 82.45 16.67 o 5 7 0 14.53 26.83 26.72 o 6 7 0 214.89 256.60 22.51 o 0 8 0 892.99 1032.51 22.05 o 1 8 0 2866.18 2960.99 22.62 o 2 8 0 361.20 381.43 15.34 o 3 8 0 1163.54 1256.73 17.79 o 4 8 0 114.39 151.72 16.95 o 5 8 0 69.61 101.77 22.55 o 6 8 0 345.81 303.45 19.00 o 1 9 0 4682.51 4650.63 42.86 o 2 9 0 1532.53 1720.15 18.76 o 3 9 0 1214.61 1190.37 14.94 o 4 9 0 185.31 185.54 14.33 o 5 9 0 450.29 414.98 16.89 o 6 9 0 24.23 3.62 16.94 o 0 10 0 5358.82 5241.69 71.39 o 1 10 0 288.40 275.88 14.17 o 2 10 0 1491.93 1478.17 14.86 o 3 10 0 756.89 852.81 14.49 o 4 10 0 66.62 59.72 14.79 o 5 10 0 229.78 270.75 16.01 o 6 10 0 0.06 -10.72 16.04 o 1 11 0 51.80 60.35 16.04 o 2 11 0 263.01 265.26 14.19 o 3 11 0 415.69 359.76 12.49 o 4 11 0 3105.59 3296.62 31.57 o 5 11 0 82.54 49.95 15.76 o 6 11 0 68.73 75.47 19.09 o 0 12 0 102.59 64.95 15.73 o 1 12 0 334.09 381.08 14.70 o 2 12 0 1058.81 1027.40 12.41 o 3 12 0 38.15 53.19 10.06 o 4 12 0 1290.58 1310.26 20.41 o 5 12 0 83.61 111.23 16.50 o 1 13 0 1348.46 1346.13 22.38 o 2 13 0 1400.76 1502.31 13.71 o 3 13 0 1826.65 1785.13 23.55 o 4 13 0 584.91 637.44 18.50 o 5 13 0 48.69 46.54 16.04 o 0 14 0 177.96 215.11 18.02 o 1 14 0 274.59 285.62 11.59 o 2 14 0 19.99 19.49 12.30 o 3 14 0 889.92 998.20 17.32 o 4 14 0 13.72 -1.02 15.55 o 5 14 0 110.68 108.67 14.46 o 1 15 0 1296.03 1263.03 23.99 o 2 15 0 121.95 115.15 11.16 o 3 15 0 439.43 466.46 14.59 o 4 15 0 3.71 -5.91 16.47 o 5 15 0 18.23 16.62 13.42 o 0 16 0 2485.34 2580.35 23.66 o 1 16 0 0.79 1.61 10.04 o 2 16 0 100.04 83.31 17.24 o 3 16 0 735.25 809.65 24.64 o 4 16 0 124.64 115.56 17.91 o 1 17 0 52.02 89.86 13.62 o 2 17 0 7.83 13.28 11.81 o 3 17 0 1.56 15.42 10.60 o 4 17 0 11.07 12.60 13.13 o 0 18 0 572.86 604.76 17.74 o 1 18 0 341.29 369.26 16.29 o 2 18 0 88.74 88.57 16.06 o 3 18 0 91.64 70.14 10.88 o 4 18 0 12.55 -2.10 14.75 o 1 19 0 233.43 242.62 12.07 o 2 19 0 12.62 -2.08 11.45 o 3 19 0 37.65 32.13 11.49 o 0 20 0 317.13 326.31 18.73 o 1 20 0 568.74 499.19 12.47 o 2 20 0 4.11 6.07 13.72 o 3 20 0 100.20 116.54 12.06 o 1 21 0 79.90 99.63 14.05 o 2 21 0 9.75 12.12 10.54 o 0 22 0 23.89 29.57 13.70 o 1 22 0 42.93 35.98 12.53 o -5 1 1 38.86 47.28 28.98 o -4 1 1 720.12 716.20 35.31 o -3 1 1 13.87 -1.13 21.87 o -2 1 1 2868.48 2665.28 52.03 o -1 1 1 779.23 893.02 31.36 o 1 1 1 5979.84 5126.02 180.67 o 2 1 1 3186.39 2896.78 72.30 o 3 1 1 120.54 85.11 25.18 o 4 1 1 768.89 734.22 29.16 o 5 1 1 155.62 155.16 29.73 o -6 2 1 9.71 21.30 33.09 o -5 2 1 314.97 292.17 30.40 o -4 2 1 36.82 45.06 22.21 o -3 2 1 6882.95 7240.59 161.42 o -2 2 1 7711.53 7672.19 160.14 o -1 2 1 3553.96 3067.81 33.46 o 0 2 1 1464.75 1312.84 30.33 o 1 2 1 10233.06 9507.20 108.91 o 2 2 1 1158.04 1028.87 23.86 o 3 2 1 7098.51 7459.33 262.84 o 4 2 1 483.52 482.69 27.84 o 5 2 1 19.63 39.42 27.84 o -6 3 1 1.30 28.85 40.30 o -5 3 1 45.73 82.54 28.02 o -4 3 1 108.16 108.03 28.90 o -3 3 1 5.85 2.24 16.10 o -2 3 1 1041.45 1022.69 24.19 o -1 3 1 6482.78 6537.17 105.77 o 0 3 1 97.30 53.31 17.54 o 1 3 1 4.92 6.98 22.85 o 2 3 1 893.33 912.18 20.03 o 3 3 1 1256.30 1340.43 26.24 o 4 3 1 1975.61 2072.71 27.97 o 5 3 1 183.20 148.46 29.50 o 6 3 1 24.79 -6.20 33.22 o -6 4 1 240.76 217.79 33.63 o -5 4 1 487.96 472.16 22.38 o -4 4 1 1138.08 1126.31 41.65 o -3 4 1 670.11 641.36 16.94 o -2 4 1 518.47 558.86 16.44 o -1 4 1 945.37 856.47 20.94 o 0 4 1 7093.13 7140.10 88.28 o 2 4 1 185.23 186.63 17.37 o 3 4 1 1014.69 1072.84 20.13 o 4 4 1 190.46 178.65 21.84 o 5 4 1 264.83 230.32 29.57 o 6 4 1 11.36 60.44 32.34 o -6 5 1 369.91 304.03 34.61 o -5 5 1 570.64 582.59 20.99 o -4 5 1 132.46 132.20 18.89 o -3 5 1 68.61 71.27 15.86 o -2 5 1 619.21 550.60 16.70 o -1 5 1 2355.18 2250.87 37.30 o 1 5 1 23053.62 25020.19 114.65 o 2 5 1 4691.16 4873.32 58.22 o 3 5 1 1329.27 1289.63 20.45 o 4 5 1 777.54 787.31 24.99 o 5 5 1 1025.43 1047.40 43.19 o 6 5 1 422.01 420.39 37.15 o -6 6 1 8.58 22.65 23.17 o -5 6 1 346.32 353.31 30.95 o -4 6 1 692.39 744.38 18.97 o -3 6 1 1706.55 1698.80 21.23 o -2 6 1 2192.05 2477.54 25.71 o -1 6 1 74.16 42.70 13.97 o 0 6 1 90.30 91.39 15.60 o 1 6 1 47.98 15.13 14.58 o 2 6 1 151.30 160.44 16.21 o 3 6 1 1414.80 1427.04 20.60 o 4 6 1 269.56 326.16 17.74 o 5 6 1 695.04 695.03 25.56 o 6 6 1 1.97 -19.16 39.97 o -6 7 1 0.40 -17.36 21.73 o -5 7 1 35.83 54.40 26.94 o -4 7 1 464.33 435.91 17.66 o -3 7 1 56.32 62.97 14.34 o -2 7 1 576.52 432.94 14.90 o -1 7 1 69.91 78.97 12.67 o 0 7 1 1210.83 1352.14 17.72 o 1 7 1 233.24 220.48 14.79 o 2 7 1 5986.32 6286.38 80.48 o 3 7 1 74.14 73.44 15.73 o 4 7 1 1557.51 1499.24 28.60 o 5 7 1 541.13 596.88 23.59 o 6 7 1 21.59 31.16 22.00 o -6 8 1 20.99 31.08 18.08 o -5 8 1 84.13 93.46 19.30 o -4 8 1 337.81 338.37 17.24 o -3 8 1 562.88 541.85 16.19 o -2 8 1 2101.91 2062.93 26.63 o -1 8 1 1003.73 882.76 15.55 o 0 8 1 1.70 34.83 15.95 o 1 8 1 3372.86 3270.05 19.74 o 2 8 1 2181.47 2485.81 17.19 o 3 8 1 3003.06 2898.87 35.11 o 4 8 1 1292.86 1290.05 22.15 o 5 8 1 351.20 329.59 22.44 o 6 8 1 38.55 44.83 17.90 o -6 9 1 19.45 22.76 18.39 o -5 9 1 12.40 41.44 18.76 o -4 9 1 3.09 -1.29 14.27 o -3 9 1 1089.95 1140.78 14.78 o -2 9 1 1509.13 1488.46 19.28 o -1 9 1 55.28 33.76 14.15 o 0 9 1 1585.75 1435.54 15.66 o 1 9 1 922.06 904.02 17.81 o 2 9 1 132.20 125.62 12.73 o 3 9 1 545.44 555.68 15.34 o 4 9 1 54.93 65.75 13.86 o 5 9 1 35.85 64.11 16.71 o 6 9 1 33.11 32.02 16.85 o -6 10 1 21.91 12.31 18.55 o -5 10 1 3.08 18.59 18.97 o -4 10 1 0.10 4.26 14.53 o -3 10 1 738.53 687.21 13.66 o -2 10 1 1585.72 1576.37 19.33 o -1 10 1 311.54 283.74 11.62 o 0 10 1 589.59 617.63 14.01 o 1 10 1 1034.62 1018.06 12.86 o 2 10 1 136.09 137.52 12.40 o 3 10 1 20.78 12.16 14.46 o 4 10 1 10.35 32.23 12.50 o 5 10 1 307.30 296.75 17.26 o 6 10 1 38.26 7.66 22.31 o -6 11 1 1.13 2.18 19.05 o -5 11 1 308.71 3031.65 1286.83 o -4 11 1 108.47 112.22 15.24 o -3 11 1 28.73 30.69 12.30 o -2 11 1 1036.19 989.43 13.38 o -1 11 1 201.65 219.07 14.93 o 0 11 1 5487.04 5450.34 94.47 o 1 11 1 120.87 110.65 12.99 o 2 11 1 3914.57 3922.87 45.56 o 3 11 1 906.43 952.73 14.54 o 4 11 1 1352.32 1424.26 17.88 o 5 11 1 67.86 62.33 15.96 o 6 11 1 24.27 17.91 17.26 o -5 12 1 46.46 37.20 15.71 o -4 12 1 71.73 109.64 17.82 o -3 12 1 2040.11 2012.60 17.78 o -2 12 1 1490.34 1580.90 17.17 o -1 12 1 21.37 21.24 13.15 o 0 12 1 128.25 127.53 10.30 o 1 12 1 1383.87 1489.66 16.38 o 2 12 1 600.69 643.84 18.95 o 3 12 1 810.36 755.30 13.09 o 4 12 1 22.04 28.08 13.99 o 5 12 1 2.02 -0.46 16.99 o -5 13 1 44.12 30.27 16.34 o -4 13 1 210.17 196.12 16.06 o -3 13 1 590.81 608.33 21.55 o -2 13 1 1305.80 1254.40 14.87 o -1 13 1 15.69 15.83 10.19 o 0 13 1 1164.60 1166.27 12.87 o 1 13 1 625.69 651.17 15.00 o 2 13 1 46.85 73.16 11.91 o 3 13 1 69.90 74.90 11.23 o 4 13 1 37.33 39.54 12.24 o 5 13 1 58.35 37.40 13.40 o -5 14 1 246.93 245.16 16.20 o -4 14 1 51.59 60.47 14.10 o -3 14 1 16.67 9.84 14.75 o -2 14 1 94.01 120.87 13.25 o -1 14 1 1835.73 1871.33 27.28 o 0 14 1 149.10 155.78 12.22 o 1 14 1 1368.18 1386.53 23.47 o 2 14 1 135.57 100.65 12.25 o 3 14 1 648.03 618.94 17.56 o 4 14 1 365.16 399.02 14.82 o 5 14 1 135.88 121.95 17.18 o -5 15 1 69.69 97.69 13.63 o -4 15 1 1.63 -11.74 15.45 o -3 15 1 1182.12 1321.30 15.54 o -2 15 1 401.53 404.17 10.76 o -1 15 1 43.42 34.73 11.42 o 0 15 1 1021.29 1089.60 16.82 o 1 15 1 0.72 1.05 11.05 o 2 15 1 330.28 325.06 13.75 o 3 15 1 23.34 31.99 13.16 o 4 15 1 7.75 3.02 13.72 o 5 15 1 192.20 202.06 15.59 o -4 16 1 197.54 240.62 11.63 o -3 16 1 1681.65 1614.72 43.34 o -2 16 1 157.59 177.67 14.44 o -1 16 1 30.32 28.69 11.20 o 0 16 1 117.41 124.43 10.27 o 1 16 1 96.08 107.86 10.53 o 2 16 1 532.74 548.35 13.03 o 3 16 1 12.41 19.87 12.69 o 4 16 1 585.02 621.00 17.00 o -4 17 1 117.74 98.91 11.62 o -3 17 1 119.60 168.30 20.44 o -2 17 1 1507.05 1574.35 15.10 o -1 17 1 396.65 447.09 12.17 o 0 17 1 9.73 21.19 11.84 o 1 17 1 336.80 386.55 12.75 o 2 17 1 365.51 373.87 12.30 o 3 17 1 84.52 116.32 13.16 o 4 17 1 659.10 567.11 24.70 o -4 18 1 159.27 118.55 11.42 o -3 18 1 388.65 359.58 14.19 o -2 18 1 692.56 768.82 12.62 o -1 18 1 4.13 -12.87 12.87 o 0 18 1 19.67 2.73 11.28 o 1 18 1 50.85 84.98 13.76 o 2 18 1 567.28 634.49 14.18 o 3 18 1 44.73 75.08 18.64 o 4 18 1 4.45 21.03 12.11 o -3 19 1 20.55 17.46 13.16 o -2 19 1 224.14 196.72 12.44 o -1 19 1 538.73 568.85 17.68 o 0 19 1 117.51 92.58 11.90 o 1 19 1 71.43 62.98 14.08 o 2 19 1 0.29 25.12 18.66 o 3 19 1 179.76 185.23 11.98 o -3 20 1 20.02 12.73 11.05 o -2 20 1 163.20 162.12 18.69 o -1 20 1 236.82 218.57 11.98 o 0 20 1 8.15 18.22 15.00 o 1 20 1 110.90 79.71 15.25 o 2 20 1 106.82 78.61 15.55 o 3 20 1 69.40 88.42 17.48 o -2 21 1 1.64 -3.94 13.18 o -1 21 1 41.61 34.89 12.89 o 0 21 1 62.27 78.43 10.18 o 1 21 1 2.86 -10.35 17.07 o 2 21 1 57.67 69.25 15.70 o -1 22 1 4.10 -11.00 11.00 o 0 22 1 37.34 38.66 12.80 o 1 22 1 57.06 30.16 11.53 o -4 0 2 59.32 60.48 26.12 o -3 0 2 3239.90 3061.01 178.84 o -1 0 2 1809.24 2023.17 49.28 o 0 0 2 1107.14 860.16 35.52 o 1 0 2 24.69 7.59 20.46 o 2 0 2 11438.00 11575.72 107.59 o 3 0 2 264.34 234.01 21.41 o -5 1 2 1.15 -2.09 35.52 o -4 1 2 620.37 560.29 23.77 o -3 1 2 213.01 249.14 20.64 o -2 1 2 792.22 902.49 25.66 o -1 1 2 7077.77 6660.27 86.81 o 0 1 2 4812.37 4085.76 100.61 o 2 1 2 1978.63 2263.28 30.01 o 3 1 2 141.52 139.40 24.03 o 4 1 2 580.34 553.65 30.19 o -6 2 2 333.16 381.77 36.89 o -5 2 2 126.87 120.62 35.31 o -4 2 2 1343.48 1353.31 31.91 o -3 2 2 752.43 977.13 21.01 o -2 2 2 9057.70 9361.90 91.27 o -1 2 2 6843.54 6811.63 50.60 o 0 2 2 2147.32 1831.49 99.67 o 1 2 2 895.17 815.91 25.96 o 2 2 2 422.24 356.33 24.35 o 3 2 2 12.97 4.85 18.36 o 4 2 2 2220.44 2300.26 72.86 o 5 2 2 138.19 149.60 31.33 o -6 3 2 42.76 62.09 40.74 o -5 3 2 76.69 81.56 23.49 o -4 3 2 67.81 61.05 16.52 o -3 3 2 4810.55 5230.69 59.47 o -2 3 2 2369.17 2165.99 37.86 o -1 3 2 5444.42 4873.89 51.94 o 0 3 2 6028.81 5947.85 36.94 o 1 3 2 401.54 231.74 22.90 o 2 3 2 1410.77 1217.75 23.38 o 3 3 2 1304.92 1202.38 19.84 o 4 3 2 26.25 18.77 22.53 o 5 3 2 1557.27 1620.78 40.79 o 6 3 2 21.37 -10.16 34.10 o -6 4 2 19.17 65.61 40.04 o -5 4 2 79.83 93.25 18.37 o -4 4 2 217.52 217.64 15.40 o -3 4 2 499.13 475.36 17.27 o -2 4 2 1824.06 1788.06 22.55 o -1 4 2 3124.21 2842.26 44.16 o 0 4 2 9011.10 8531.51 139.55 o 1 4 2 19645.24 20021.69 110.18 o 2 4 2 4938.32 4800.46 47.44 o 3 4 2 38.78 18.75 15.61 o 4 4 2 5.54 1.76 17.69 o 5 4 2 609.77 657.94 53.16 o 6 4 2 368.26 383.89 38.88 o -6 5 2 210.45 228.83 40.82 o -5 5 2 1.49 -1.48 29.60 o -4 5 2 78.79 103.53 14.48 o -3 5 2 190.78 182.23 14.98 o -2 5 2 2196.38 2438.68 23.89 o -1 5 2 1755.25 1718.17 32.49 o 0 5 2 13.15 -0.82 19.70 o 1 5 2 6033.19 6214.55 83.38 o 2 5 2 47.86 56.29 15.27 o 3 5 2 3.74 1.79 15.59 o 4 5 2 4.01 3.97 14.99 o 5 5 2 265.17 249.74 25.37 o 6 5 2 104.99 134.19 41.59 o -6 6 2 66.80 75.06 20.08 o -5 6 2 20.75 18.46 29.47 o -4 6 2 203.38 179.97 13.19 o -3 6 2 1302.18 1273.81 17.18 o -2 6 2 13412.23 14657.30 127.34 o -1 6 2 7.72 -5.14 17.08 o 0 6 2 5456.66 5290.81 57.89 o 1 6 2 483.94 457.87 18.18 o 2 6 2 5406.17 5444.38 35.24 o 3 6 2 462.64 463.63 15.63 o 4 6 2 633.49 621.86 17.08 o 5 6 2 23.80 34.14 21.73 o 6 6 2 21.54 -5.35 41.75 o -6 7 2 220.21 222.19 18.60 o -5 7 2 178.30 161.43 20.82 o -4 7 2 1510.99 1573.62 17.07 o -3 7 2 2299.05 2325.78 22.55 o -2 7 2 5368.59 5624.88 34.83 o -1 7 2 2095.94 1922.79 24.69 o 0 7 2 0.86 -7.13 14.32 o 1 7 2 14896.48 15100.77 128.34 o 2 7 2 1897.90 1893.35 23.23 o 3 7 2 1576.85 1679.46 17.33 o 4 7 2 2164.24 2284.25 29.06 o 5 7 2 22.91 5.62 19.68 o 6 7 2 0.93 7.64 21.75 o -6 8 2 23.50 26.69 22.82 o -5 8 2 74.89 54.46 19.73 o -4 8 2 182.68 174.21 14.36 o -3 8 2 6.65 1.30 12.52 o -2 8 2 3.79 -5.52 13.13 o -1 8 2 621.54 549.23 13.20 o 0 8 2 1338.30 1504.19 20.32 o 1 8 2 7.77 12.35 13.42 o 2 8 2 1.11 4.28 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