#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226449.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_2226449_Fobs loop_ _publ_author_name 'Pervez, Humayun' 'Yaqub, Muhammad' 'Ramzan, Muhammad' 'Tahir, M. Nawaz' _publ_section_title ; 4-(3-Iodophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazide ; _journal_coeditor_code GK2281 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1629 _journal_volume 66 _journal_year 2010 _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 100.153 _cell_angle_gamma 90.000 _cell_length_a 5.7620 _cell_length_b 16.7989 _cell_length_c 16.1520 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file gk2281Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MR10 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.23 _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 11385.47 11905.99 201.65 o 2 0 0 14597.03 13653.63 258.41 o 3 0 0 46.73 -62.20 50.77 o 4 0 0 377.44 513.29 122.44 o 5 0 0 666.94 895.97 172.86 o 6 0 0 4409.35 4764.31 381.34 o 1 1 0 1464.10 1501.79 44.51 o 2 1 0 7278.26 7702.39 123.51 o 3 1 0 30271.14 31353.67 406.71 o 4 1 0 3218.32 2928.61 148.80 o 5 1 0 2660.69 2935.54 192.40 o 6 1 0 78.11 31.03 131.08 o 1 2 0 16395.34 15797.62 261.39 o 2 2 0 8126.44 8923.22 134.21 o 3 2 0 2070.26 2544.03 77.19 o 4 2 0 375.40 536.24 76.32 o 5 2 0 1374.72 1474.29 143.70 o 6 2 0 661.76 926.24 143.16 o 1 3 0 7963.46 7326.63 188.51 o 2 3 0 281.76 171.16 33.16 o 3 3 0 3272.64 3285.57 92.68 o 4 3 0 40.00 21.94 39.94 o 5 3 0 1159.25 1266.10 121.04 o 6 3 0 13.13 28.58 100.13 o 0 4 0 8359.41 8354.51 251.94 o 1 4 0 30809.13 33959.76 682.16 o 2 4 0 9.40 74.19 43.88 o 3 4 0 0.02 14.52 25.05 o 4 4 0 11.62 77.69 54.50 o 5 4 0 120.53 291.49 95.81 o 6 4 0 133.93 180.80 138.31 o 1 5 0 23740.39 26059.17 544.71 o 2 5 0 2459.04 2444.81 119.82 o 3 5 0 562.61 528.52 57.88 o 4 5 0 570.14 515.61 64.60 o 5 5 0 254.89 273.64 70.72 o 6 5 0 92.09 56.83 129.62 o 0 6 0 19708.06 16955.48 475.34 o 1 6 0 3079.38 2506.74 99.73 o 2 6 0 12800.41 13898.36 317.26 o 3 6 0 319.66 443.27 72.47 o 4 6 0 170.57 157.98 36.68 o 5 6 0 305.04 383.00 70.92 o 6 6 0 642.10 540.29 152.71 o 1 7 0 165.76 142.61 41.96 o 2 7 0 3235.47 2766.73 195.65 o 3 7 0 6862.57 7028.05 193.40 o 4 7 0 4682.13 5143.41 150.71 o 5 7 0 415.74 497.03 94.47 o 6 7 0 79.15 -43.53 120.72 o 0 8 0 19006.76 18837.74 546.40 o 1 8 0 12012.06 11881.40 270.28 o 2 8 0 499.41 498.58 87.74 o 3 8 0 46.44 6.20 59.05 o 4 8 0 6.53 -18.21 49.29 o 5 8 0 663.59 656.85 110.35 o 6 8 0 968.98 967.83 190.25 o 1 9 0 2265.39 2375.50 117.54 o 2 9 0 56.55 17.96 56.97 o 3 9 0 7213.14 6790.73 241.57 o 4 9 0 1494.87 1315.50 110.19 o 5 9 0 1381.71 1270.22 140.25 o 6 9 0 21.03 114.31 170.90 o 0 10 0 6372.52 6453.68 282.02 o 1 10 0 82.98 43.72 53.53 o 2 10 0 6419.27 6414.98 285.93 o 3 10 0 0.60 33.20 72.55 o 4 10 0 363.48 437.34 92.12 o 5 10 0 404.46 360.29 125.90 o 1 11 0 1397.57 1508.29 109.32 o 2 11 0 665.06 856.34 100.78 o 3 11 0 832.15 893.43 104.11 o 4 11 0 243.34 146.22 84.19 o 5 11 0 211.52 301.87 78.92 o 0 12 0 816.45 482.81 290.62 o 1 12 0 0.17 -19.05 54.00 o 2 12 0 8.12 73.24 79.01 o 3 12 0 20.22 26.35 72.84 o 4 12 0 33.64 -22.43 96.32 o 5 12 0 0.09 -98.62 65.94 o 1 13 0 38.69 117.00 68.66 o 2 13 0 940.44 1018.42 97.05 o 3 13 0 536.16 447.86 119.77 o 4 13 0 372.52 267.63 94.37 o 5 13 0 3.68 -41.81 98.26 o 0 14 0 44.34 76.50 102.23 o 1 14 0 1291.87 1423.27 175.38 o 2 14 0 27.39 -108.41 72.27 o 3 14 0 403.02 305.84 116.40 o 4 14 0 54.81 -8.64 70.96 o 1 15 0 75.96 6.71 75.52 o 2 15 0 570.51 687.86 112.03 o 3 15 0 1516.06 1686.62 190.36 o 4 15 0 641.90 750.37 133.74 o 0 16 0 2725.02 1892.65 222.32 o 1 16 0 1267.83 1126.98 146.56 o 2 16 0 159.97 391.92 210.89 o 3 16 0 5.09 154.91 108.70 o 4 16 0 49.92 36.80 84.93 o 1 17 0 162.84 246.95 137.54 o 2 17 0 522.43 460.27 476.39 o 3 17 0 91.62 256.25 122.35 o 0 18 0 430.74 487.15 243.98 o 1 18 0 578.00 744.68 277.46 o 2 18 0 297.73 -158.66 216.07 o 3 18 0 31.23 46.90 109.56 o 1 19 0 90.06 -252.35 168.23 o 2 19 0 4.17 -147.72 116.70 o 0 20 0 66.51 -263.11 175.41 o -6 1 1 10.87 13.78 98.18 o -5 1 1 666.57 637.92 110.66 o -4 1 1 416.09 546.40 77.83 o -3 1 1 14.41 -10.83 28.45 o -2 1 1 912.47 1052.06 50.13 o -1 1 1 4005.13 4135.12 97.79 o 1 1 1 8589.15 9170.17 91.53 o 2 1 1 3736.72 3352.15 74.16 o 3 1 1 4860.09 4380.13 92.73 o 4 1 1 712.77 682.07 97.02 o 5 1 1 444.41 480.54 110.48 o 6 1 1 215.16 258.01 114.57 o -6 2 1 880.01 954.21 143.13 o -5 2 1 901.69 1130.81 114.41 o -4 2 1 160.30 206.92 64.79 o -3 2 1 65.26 72.75 28.87 o -2 2 1 9838.95 11787.97 225.07 o -1 2 1 2822.28 3460.00 75.22 o 0 2 1 10364.85 9478.33 177.83 o 1 2 1 19677.30 17406.18 210.82 o 2 2 1 6287.78 5424.89 86.00 o 3 2 1 3950.66 4844.37 106.93 o 4 2 1 101.48 10.03 64.58 o 5 2 1 578.61 633.08 113.52 o 6 2 1 756.04 790.69 148.27 o -6 3 1 522.83 366.99 113.54 o -5 3 1 1467.85 1448.95 172.32 o -4 3 1 1838.54 1933.76 99.41 o -3 3 1 9902.70 10194.57 190.97 o -2 3 1 12790.28 12928.37 211.75 o -1 3 1 246.77 423.68 34.83 o 0 3 1 10.35 -19.96 19.19 o 1 3 1 9200.67 9017.73 152.92 o 2 3 1 4238.98 3683.03 82.61 o 3 3 1 13694.74 13504.88 194.32 o 4 3 1 8770.21 9512.74 212.19 o 5 3 1 2388.74 2059.36 163.95 o 6 3 1 140.45 175.94 140.83 o -6 4 1 2392.19 2513.23 215.59 o -5 4 1 3687.39 3496.58 133.28 o -4 4 1 1.47 -26.12 36.83 o -3 4 1 7.45 132.59 52.23 o -2 4 1 7416.97 6649.27 270.49 o -1 4 1 2185.31 1462.19 79.32 o 0 4 1 78526.25 79216.07 1899.94 o 1 4 1 68324.78 74946.58 1248.95 o 2 4 1 5514.68 6259.67 130.03 o 3 4 1 1327.72 1360.16 52.13 o 4 4 1 1243.14 1451.96 90.24 o 5 4 1 258.60 300.20 60.38 o 6 4 1 2214.82 1824.00 236.05 o -6 5 1 113.09 276.17 135.42 o -5 5 1 3170.43 3418.98 137.36 o -4 5 1 3739.17 3568.41 132.21 o -3 5 1 11375.42 10215.52 186.10 o -2 5 1 15996.82 15451.14 331.28 o -1 5 1 880.14 920.58 55.60 o 0 5 1 567.97 783.64 68.32 o 1 5 1 13623.58 13274.89 285.22 o 2 5 1 764.51 727.72 107.90 o 3 5 1 11243.24 12195.60 206.83 o 4 5 1 4143.35 4490.61 154.99 o 5 5 1 1236.06 1266.94 103.35 o 6 5 1 200.29 -166.51 133.18 o -6 6 1 929.37 986.14 174.08 o -5 6 1 1415.07 1373.15 101.94 o -4 6 1 361.54 453.17 79.43 o -3 6 1 175.54 179.95 44.33 o -2 6 1 16374.85 17020.26 413.46 o -1 6 1 7223.92 6650.78 264.80 o 0 6 1 12905.26 12158.78 261.20 o 1 6 1 10766.21 11422.33 302.31 o 2 6 1 426.86 425.83 57.58 o 3 6 1 2042.77 1981.23 96.92 o 4 6 1 362.84 457.80 62.13 o 5 6 1 435.82 282.06 84.89 o 6 6 1 1000.40 806.06 231.22 o -6 7 1 10.32 27.76 117.48 o -5 7 1 448.25 475.50 135.11 o -4 7 1 757.91 952.77 67.82 o -3 7 1 2106.92 2063.20 130.70 o -2 7 1 5592.86 6165.96 349.96 o -1 7 1 1368.28 1118.23 76.74 o 0 7 1 1950.39 1790.01 154.46 o 1 7 1 3194.96 3620.62 127.40 o 2 7 1 110.20 73.85 66.75 o 3 7 1 1491.03 1556.67 101.38 o 4 7 1 60.23 39.73 42.58 o 5 7 1 115.78 124.48 72.54 o 6 7 1 181.87 291.50 162.82 o -6 8 1 1.16 99.37 132.61 o -5 8 1 319.65 424.09 98.54 o -4 8 1 229.62 151.98 50.47 o -3 8 1 13.60 69.07 51.80 o -2 8 1 489.86 709.72 77.36 o -1 8 1 2091.09 1939.68 106.57 o 0 8 1 383.32 293.51 54.37 o 1 8 1 43.15 8.91 42.42 o 2 8 1 980.52 1385.05 122.09 o 3 8 1 194.08 113.78 54.15 o 4 8 1 168.30 117.71 56.07 o 5 8 1 402.15 323.58 94.32 o 6 8 1 32.34 -54.68 123.72 o -6 9 1 111.20 110.79 138.02 o -5 9 1 108.88 202.92 130.04 o -4 9 1 969.07 1113.26 92.36 o -3 9 1 167.26 42.04 68.47 o -2 9 1 281.22 383.04 83.76 o -1 9 1 2558.56 2863.95 133.61 o 0 9 1 54.47 2.65 47.41 o 1 9 1 789.26 738.34 75.62 o 2 9 1 5452.39 5752.85 286.52 o 3 9 1 207.29 238.18 64.51 o 4 9 1 243.61 264.20 71.45 o 5 9 1 181.41 -46.18 74.21 o 6 9 1 0.08 -186.06 124.04 o -5 10 1 510.19 430.21 110.73 o -4 10 1 171.27 289.79 71.23 o -3 10 1 247.80 220.46 71.09 o -2 10 1 2730.05 3018.94 184.76 o -1 10 1 5465.46 5697.16 185.17 o 0 10 1 2939.80 2983.97 144.91 o 1 10 1 1412.89 1305.38 100.76 o 2 10 1 2185.31 1993.83 163.80 o 3 10 1 34.54 32.04 58.82 o 4 10 1 46.14 18.89 67.85 o 5 10 1 372.85 448.27 110.23 o -5 11 1 386.51 281.00 75.43 o -4 11 1 981.33 1016.49 117.04 o -3 11 1 5537.69 6345.25 294.23 o -2 11 1 4592.28 4885.26 237.99 o -1 11 1 682.37 519.20 76.58 o 0 11 1 5.71 -9.90 52.01 o 1 11 1 1273.32 1454.70 108.32 o 2 11 1 1410.24 1513.54 125.06 o 3 11 1 850.59 811.84 132.29 o 4 11 1 2035.31 1974.50 198.74 o 5 11 1 762.60 857.94 101.66 o -5 12 1 554.74 574.09 118.72 o -4 12 1 311.90 307.53 76.17 o -3 12 1 31.82 10.03 87.04 o -2 12 1 713.34 893.12 89.16 o -1 12 1 3448.12 3740.86 218.54 o 0 12 1 5866.39 6098.67 210.19 o 1 12 1 5654.16 5337.82 208.11 o 2 12 1 1938.91 2096.31 151.63 o 3 12 1 1.65 59.72 61.75 o 4 12 1 2.46 -76.47 70.33 o 5 12 1 141.63 110.17 97.90 o -5 13 1 289.25 235.29 85.29 o -4 13 1 1327.55 1431.52 126.94 o -3 13 1 2151.79 2069.15 190.22 o -2 13 1 877.75 1058.66 139.68 o -1 13 1 785.92 801.44 105.53 o 0 13 1 380.89 473.34 85.62 o 1 13 1 547.96 580.84 98.28 o 2 13 1 326.53 251.37 112.38 o 3 13 1 455.78 553.15 93.22 o 4 13 1 614.33 927.99 131.37 o 5 13 1 378.28 325.39 96.67 o -4 14 1 64.68 114.99 74.71 o -3 14 1 410.33 278.50 141.17 o -2 14 1 1057.13 878.28 106.81 o -1 14 1 956.97 869.88 106.25 o 0 14 1 1204.07 1207.98 137.37 o 1 14 1 983.08 1100.61 117.57 o 2 14 1 1299.20 1500.65 124.93 o 3 14 1 522.67 356.20 115.77 o 4 14 1 69.03 -16.53 89.99 o -4 15 1 8.33 -77.06 101.23 o -3 15 1 140.95 -41.17 172.59 o -2 15 1 174.69 198.04 94.98 o -1 15 1 73.13 57.66 78.91 o 0 15 1 473.68 421.02 95.33 o 1 15 1 548.03 503.41 126.47 o 2 15 1 103.19 72.86 93.07 o 3 15 1 98.33 155.31 107.25 o 4 15 1 116.97 111.38 102.42 o -4 16 1 75.71 9.37 83.77 o -3 16 1 69.89 78.65 102.63 o -2 16 1 0.06 -98.34 122.06 o -1 16 1 13.22 -17.04 127.72 o 0 16 1 1.84 -6.44 93.49 o 1 16 1 67.10 -49.92 89.33 o 2 16 1 83.43 29.37 166.28 o 3 16 1 3.73 -11.21 91.65 o 4 16 1 60.92 -135.33 90.22 o -3 17 1 15.43 -126.77 84.52 o -2 17 1 30.28 64.18 142.07 o -1 17 1 161.19 54.84 189.36 o 0 17 1 0.37 -52.82 168.23 o 1 17 1 99.52 -47.55 179.39 o 2 17 1 117.59 163.44 116.88 o 3 17 1 10.43 -86.13 100.17 o -3 18 1 155.53 112.05 96.68 o -2 18 1 1.72 -157.18 104.79 o -1 18 1 90.70 -208.91 219.66 o 0 18 1 197.28 273.34 154.59 o 1 18 1 325.56 411.07 164.78 o 2 18 1 89.18 -50.37 127.05 o -2 19 1 341.86 438.37 167.33 o -1 19 1 96.49 4.21 132.35 o 0 19 1 50.24 20.27 104.76 o 1 19 1 14.24 -83.47 126.54 o 2 19 1 92.52 23.32 132.39 o 0 20 1 583.70 776.71 186.37 o -6 0 2 1575.25 2006.07 412.61 o -5 0 2 6615.31 6703.19 382.25 o -4 0 2 214.96 44.66 70.97 o -3 0 2 214.59 130.16 86.03 o -2 0 2 22128.70 27688.35 430.13 o -1 0 2 5191.91 4087.16 73.91 o 1 0 2 37573.75 38164.79 486.03 o 2 0 2 3550.31 3706.41 82.32 o 3 0 2 3819.77 4455.75 137.40 o 4 0 2 1197.46 1029.84 161.09 o 5 0 2 263.40 290.70 145.62 o 6 0 2 3071.44 3644.91 341.76 o -6 1 2 494.71 357.44 110.36 o -5 1 2 3828.99 3762.63 188.31 o -4 1 2 8474.21 9197.16 270.13 o -3 1 2 5007.93 4480.50 100.08 o -2 1 2 20289.38 21556.96 493.36 o -1 1 2 32.48 36.51 16.14 o 0 1 2 2644.70 2696.84 51.80 o 1 1 2 8038.07 7314.02 80.61 o 2 1 2 8732.01 8124.43 101.60 o 3 1 2 6893.45 6700.80 142.56 o 4 1 2 7831.20 8118.36 204.94 o 5 1 2 1008.31 1089.82 134.42 o 6 1 2 549.89 678.47 142.01 o -6 2 2 1616.24 1459.21 160.26 o -5 2 2 1474.41 1624.08 131.07 o -4 2 2 840.38 957.55 91.13 o -3 2 2 103.18 135.90 43.56 o -2 2 2 1888.26 2083.00 53.95 o -1 2 2 22676.26 23892.05 271.18 o 0 2 2 485.89 472.93 30.91 o 1 2 2 38933.26 40609.57 380.19 o 2 2 2 1497.99 1380.90 44.09 o 3 2 2 500.77 477.19 37.52 o 4 2 2 211.16 252.82 61.38 o 5 2 2 1497.15 1579.39 152.33 o 6 2 2 307.62 268.42 120.47 o -6 3 2 5.74 -82.60 105.44 o -5 3 2 105.71 -17.42 67.30 o -4 3 2 1057.84 927.98 69.23 o -3 3 2 697.68 622.51 64.86 o -2 3 2 9608.36 11430.46 174.75 o -1 3 2 5377.57 6211.54 111.10 o 0 3 2 1411.15 1239.90 96.87 o 1 3 2 254.01 392.88 35.22 o 2 3 2 764.07 970.46 40.59 o 3 3 2 2921.78 2951.79 81.72 o 4 3 2 1531.10 1260.80 84.97 o 5 3 2 160.49 144.10 55.80 o 6 3 2 531.62 252.55 155.09 o -6 4 2 0.52 0.60 99.68 o -5 4 2 276.76 174.10 53.33 o -4 4 2 17.69 2.42 35.86 o -3 4 2 1016.29 1384.32 60.61 o -2 4 2 1630.53 1758.77 64.49 o -1 4 2 900.90 907.16 46.01 o 0 4 2 2681.86 3365.85 105.99 o 1 4 2 7137.91 7698.42 149.49 o 2 4 2 13.05 11.01 29.81 o 3 4 2 828.83 831.18 47.42 o 4 4 2 86.71 108.93 44.09 o 5 4 2 369.09 318.44 72.68 o 6 4 2 10.89 -110.74 133.94 o -6 5 2 4.66 13.88 108.86 o -5 5 2 375.43 333.13 63.59 o -4 5 2 1315.51 1210.23 104.04 o -3 5 2 1630.62 1731.89 98.37 o -2 5 2 3.05 89.28 54.86 o -1 5 2 723.44 805.78 65.92 o 0 5 2 22.98 4.47 28.54 o 1 5 2 1167.65 1281.03 76.47 o 2 5 2 1173.35 1116.26 55.50 o 3 5 2 1893.97 2199.76 92.89 o 4 5 2 163.25 166.41 44.81 o 5 5 2 876.94 815.17 110.62 o 6 5 2 36.00 61.79 165.75 o -6 6 2 923.98 728.89 164.64 o -5 6 2 1748.07 1740.21 111.58 o -4 6 2 15.36 5.84 51.64 o -3 6 2 218.82 366.31 45.63 o -2 6 2 4907.37 4893.44 143.04 o -1 6 2 3365.39 3721.45 130.72 o 0 6 2 6659.86 7455.10 189.35 o 1 6 2 1735.54 1636.08 98.95 o 2 6 2 2660.53 2207.54 100.91 o 3 6 2 1238.59 1211.11 85.64 o 4 6 2 987.25 1157.91 115.09 o 5 6 2 72.63 73.44 75.30 o 6 6 2 799.44 892.15 231.99 o -6 7 2 211.02 291.15 138.45 o -5 7 2 1353.43 1387.48 132.85 o -4 7 2 2606.41 2389.76 114.46 o -3 7 2 4514.22 4702.55 162.97 o -2 7 2 11741.30 12031.47 302.09 o -1 7 2 3599.04 3711.17 123.64 o 0 7 2 1112.99 1003.06 90.82 o 1 7 2 2192.58 2579.62 117.13 o 2 7 2 9629.56 10078.74 235.34 o 3 7 2 2338.15 2398.11 168.89 o 4 7 2 4140.95 3945.96 133.01 o 5 7 2 2055.15 2116.07 163.46 o 6 7 2 162.07 317.74 307.36 o -6 8 2 907.51 906.57 183.92 o -5 8 2 2381.71 2616.94 179.98 o -4 8 2 1693.98 1712.27 146.14 o -3 8 2 3.81 6.68 42.81 o -2 8 2 463.31 355.82 44.86 o -1 8 2 16864.99 17031.41 347.87 o 0 8 2 9786.14 9132.10 286.08 o 1 8 2 20059.97 19653.63 373.83 o 2 8 2 11228.87 11785.74 295.96 o 3 8 2 1186.36 1136.62 98.10 o 4 8 2 0.63 41.02 54.60 o 5 8 2 399.27 379.09 100.13 o 6 8 2 399.63 564.44 163.23 o -6 9 2 17.03 124.08 129.06 o -5 9 2 1451.55 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