#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181271 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234901.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_2234901_Fobs loop_ _publ_author_name 'Vesek, Hilal' 'Kazak, Canan' 'A\(gar, Erbil' 'G\"um\"u\,s, S\"umeyye' _publ_section_title ; 5-Diethylamino-2-{(E)-[(3-iodophenyl)imino]methyl}phenol ; _journal_coeditor_code BH2429 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1963 _journal_volume 68 _journal_year 2012 _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 6.6999 _cell_length_b 15.2476 _cell_length_c 16.1195 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8106 _cod_data_source_file bh2429Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hilal1 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.16 _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 6 0 0 1902.36 2035.35 70.35 o 8 0 0 228.18 258.73 75.61 o 1 1 0 6351.85 6861.28 162.00 o 2 1 0 237.36 274.56 61.74 o 3 1 0 15769.95 16824.41 136.46 o 4 1 0 0.05 55.54 51.88 o 5 1 0 3663.15 3707.05 76.24 o 6 1 0 4.62 52.03 45.01 o 7 1 0 180.67 174.48 46.85 o 8 1 0 4.00 6.97 55.71 o 1 2 0 123.83 157.38 50.25 o 2 2 0 26993.33 24331.49 1438.02 o 3 2 0 1416.54 1571.37 69.99 o 4 2 0 6236.22 6127.05 89.75 o 5 2 0 32.36 54.24 56.25 o 6 2 0 1946.39 1845.49 70.39 o 7 2 0 97.07 70.14 48.88 o 8 2 0 100.34 116.91 52.19 o 1 3 0 34572.22 25878.35 669.01 o 2 3 0 19.76 40.30 42.31 o 3 3 0 12078.29 10914.64 116.34 o 4 3 0 333.91 318.01 57.32 o 5 3 0 2798.50 2638.14 72.49 o 6 3 0 10.91 20.25 58.88 o 7 3 0 383.84 461.25 69.46 o 8 3 0 10.39 33.58 52.72 o 1 4 0 271.25 272.59 53.80 o 2 4 0 17301.45 15640.33 263.84 o 3 4 0 103.85 90.24 37.40 o 4 4 0 5041.12 4716.22 85.51 o 5 4 0 51.54 49.87 69.23 o 6 4 0 776.34 840.91 73.92 o 7 4 0 94.16 105.32 79.49 o 8 4 0 95.80 137.96 58.06 o 1 5 0 13665.90 12919.46 238.70 o 2 5 0 1892.79 1792.51 75.54 o 3 5 0 10790.40 10559.77 665.47 o 4 5 0 1.70 51.71 45.75 o 5 5 0 1779.61 1674.20 70.30 o 6 5 0 325.64 259.09 65.84 o 7 5 0 285.40 173.04 69.50 o 1 6 0 200.99 222.88 51.39 o 2 6 0 10246.51 9254.42 199.98 o 3 6 0 156.89 147.73 41.33 o 4 6 0 4643.61 4563.65 660.18 o 5 6 0 211.59 235.80 71.51 o 6 6 0 715.65 700.35 68.43 o 7 6 0 63.82 16.95 75.25 o 1 7 0 9439.88 9471.74 119.46 o 2 7 0 20.44 19.23 45.05 o 3 7 0 3872.91 3718.00 101.89 o 4 7 0 289.28 288.54 50.60 o 5 7 0 189.73 222.51 60.94 o 6 7 0 325.11 295.80 67.00 o 7 7 0 108.99 132.71 74.23 o 0 8 0 7527.63 7793.84 105.72 o 1 8 0 259.81 284.42 63.57 o 2 8 0 8718.72 8543.93 122.52 o 3 8 0 20.72 16.79 47.67 o 4 8 0 1935.87 2008.47 185.62 o 5 8 0 607.50 608.57 63.17 o 6 8 0 244.89 257.52 68.92 o 7 8 0 114.32 62.72 76.28 o 1 9 0 3327.73 3475.80 85.74 o 2 9 0 952.17 1027.46 51.09 o 3 9 0 619.78 609.38 53.29 o 4 9 0 842.77 830.97 53.83 o 5 9 0 586.38 579.54 49.20 o 6 9 0 0.91 22.26 72.09 o 7 9 0 178.59 88.90 79.05 o 0 10 0 2835.42 2938.09 77.57 o 1 10 0 12.65 64.59 65.17 o 2 10 0 1495.11 1525.16 76.50 o 3 10 0 492.15 439.12 53.36 o 4 10 0 2227.96 2334.07 156.64 o 5 10 0 744.23 717.87 130.93 o 6 10 0 9.79 39.48 73.43 o 7 10 0 51.38 117.36 81.28 o 1 11 0 1500.47 1498.57 72.40 o 2 11 0 21.89 0.00 72.71 o 3 11 0 40.55 104.63 51.18 o 4 11 0 2.74 69.43 49.51 o 5 11 0 288.45 304.82 56.43 o 6 11 0 378.06 329.83 76.55 o 0 12 0 740.00 756.51 67.89 o 1 12 0 26.98 26.90 68.38 o 2 12 0 571.92 680.05 77.98 o 3 12 0 775.30 756.60 87.21 o 4 12 0 254.50 242.19 51.27 o 5 12 0 135.71 109.15 53.70 o 6 12 0 153.66 160.79 63.10 o 1 13 0 242.49 272.91 47.24 o 2 13 0 9.40 12.53 71.55 o 3 13 0 91.31 113.31 87.25 o 4 13 0 232.98 283.79 54.23 o 5 13 0 15.24 39.96 59.86 o 0 14 0 286.68 271.49 68.25 o 1 14 0 3.28 43.16 43.33 o 2 14 0 105.49 91.63 76.99 o 3 14 0 131.54 136.28 77.04 o 4 14 0 21.28 53.75 85.51 o 5 14 0 77.92 103.29 61.67 o 1 15 0 49.01 44.13 44.82 o 2 15 0 67.86 111.52 75.48 o 3 15 0 0.46 48.67 79.72 o 4 15 0 85.18 85.25 86.32 o 0 16 0 13.17 21.19 75.61 o 1 16 0 66.57 87.49 53.21 o 2 16 0 75.96 111.63 54.07 o 3 16 0 57.83 63.57 87.34 o 4 16 0 6.83 28.68 90.51 o 1 17 0 29.46 63.74 48.27 o 2 17 0 307.25 306.29 57.33 o 3 17 0 3.10 -36.00 88.24 o 0 18 0 69.22 142.26 84.80 o 1 18 0 4.73 49.62 51.03 o 2 18 0 8.90 42.12 53.00 o 4 0 1 1.52 67.22 54.96 o 5 0 1 1096.22 1098.62 44.15 o 6 0 1 124.35 155.16 41.91 o 7 0 1 447.94 483.85 47.38 o 8 0 1 19.37 43.61 51.23 o -8 1 1 193.67 225.55 66.87 o -7 1 1 249.77 288.65 56.27 o -6 1 1 490.87 506.69 45.14 o -5 1 1 393.75 439.04 54.51 o -4 1 1 3183.55 3477.67 73.02 o -3 1 1 3081.87 3252.08 76.50 o -2 1 1 437.64 414.46 61.51 o -1 1 1 1195.35 1358.33 84.27 o 0 1 1 5360.03 5940.44 148.06 o 1 1 1 1103.77 1235.21 58.61 o 2 1 1 524.65 509.78 65.62 o 3 1 1 3142.99 3459.29 79.54 o 4 1 1 3221.91 3219.97 73.51 o 5 1 1 389.28 362.71 60.04 o 6 1 1 519.86 573.09 44.51 o 7 1 1 250.25 313.99 51.84 o 8 1 1 191.06 142.21 52.43 o -8 2 1 43.75 91.90 52.90 o -7 2 1 249.65 308.40 46.82 o -6 2 1 319.83 347.86 59.55 o -5 2 1 1363.55 1347.44 63.03 o -4 2 1 399.44 407.19 56.61 o -3 2 1 3266.02 3358.03 76.10 o -2 2 1 481.84 549.58 64.68 o -1 2 1 1263.68 1301.38 64.84 o 0 2 1 456.40 510.58 60.63 o 1 2 1 1391.71 1487.34 66.04 o 2 2 1 590.61 752.85 49.60 o 3 2 1 3017.21 3064.91 76.01 o 4 2 1 422.74 411.47 56.61 o 5 2 1 1432.59 1360.64 68.25 o 6 2 1 326.03 370.92 62.27 o 7 2 1 233.42 262.43 48.48 o 8 2 1 44.31 67.47 53.31 o -8 3 1 101.92 165.87 52.68 o -7 3 1 54.17 54.42 64.82 o -6 3 1 568.22 552.43 63.57 o -5 3 1 603.83 644.90 57.99 o -4 3 1 922.96 842.47 59.11 o -3 3 1 1266.66 1287.22 62.63 o -2 3 1 3319.04 3340.83 332.82 o -1 3 1 573.88 1006.63 329.50 o 0 3 1 268.99 331.26 81.41 o 1 3 1 605.47 550.34 70.04 o 2 3 1 3412.48 3362.38 158.87 o 3 3 1 1140.53 1186.73 102.89 o 4 3 1 876.58 744.69 67.63 o 5 3 1 612.65 588.30 63.43 o 6 3 1 581.01 506.71 65.40 o 7 3 1 60.83 74.03 47.56 o 8 3 1 102.92 99.89 53.48 o -8 4 1 33.61 60.61 54.50 o -7 4 1 312.23 346.29 71.73 o -6 4 1 245.79 225.67 64.91 o -5 4 1 598.63 580.31 62.27 o -4 4 1 1458.80 1474.44 73.25 o -3 4 1 1462.35 1413.28 100.84 o -2 4 1 5992.00 5908.99 179.86 o -1 4 1 1174.84 1121.47 58.80 o 0 4 1 2850.42 3014.10 102.06 o 1 4 1 1160.25 1143.05 61.12 o 2 4 1 6077.74 5953.24 93.66 o 3 4 1 1472.41 1460.47 123.59 o 4 4 1 1499.39 1437.37 75.48 o 5 4 1 598.06 477.31 72.13 o 6 4 1 220.25 215.46 71.82 o 7 4 1 322.44 299.77 81.45 o 8 4 1 37.99 82.57 58.50 o -7 5 1 89.90 100.68 70.48 o -6 5 1 700.60 558.01 68.07 o -5 5 1 684.46 644.23 65.17 o -4 5 1 1405.14 1248.32 63.75 o -3 5 1 1043.56 975.74 93.52 o -2 5 1 1039.90 984.09 51.08 o -1 5 1 3861.22 3745.24 110.87 o 0 5 1 1935.02 2069.74 87.25 o 1 5 1 3896.62 3760.47 69.20 o 2 5 1 1084.77 1003.21 49.19 o 3 5 1 1067.06 953.03 120.35 o 4 5 1 1415.68 1460.15 140.78 o 5 5 1 655.80 573.44 64.86 o 6 5 1 689.50 651.24 66.78 o 7 5 1 84.77 124.81 80.03 o -7 6 1 164.26 205.29 71.19 o -6 6 1 116.70 125.35 63.66 o -5 6 1 111.25 111.83 58.79 o -4 6 1 1006.03 1029.32 124.44 o -3 6 1 1371.72 1286.56 85.27 o -2 6 1 4332.78 4214.11 64.78 o -1 6 1 4318.04 4448.90 97.58 o 0 6 1 3671.58 4058.83 91.49 o 1 6 1 4554.66 4717.51 95.33 o 2 6 1 4321.59 4287.89 64.94 o 3 6 1 1421.72 1347.00 61.94 o 4 6 1 981.05 908.85 83.28 o 5 6 1 76.69 107.02 69.28 o 6 6 1 127.55 80.61 75.48 o 7 6 1 175.22 204.80 83.51 o -7 7 1 232.46 266.31 73.51 o -6 7 1 929.06 917.06 71.33 o -5 7 1 969.55 864.82 65.26 o -4 7 1 687.10 773.50 108.31 o -3 7 1 3351.34 3349.38 77.11 o -2 7 1 436.36 399.38 46.94 o -1 7 1 7081.50 7267.26 156.58 o 0 7 1 1283.15 1301.23 59.82 o 1 7 1 6951.80 7154.60 103.71 o 2 7 1 352.96 287.65 43.37 o 3 7 1 3467.48 3449.90 125.66 o 4 7 1 655.95 630.72 46.17 o 5 7 1 917.10 979.08 119.89 o 6 7 1 906.16 795.46 71.77 o 7 7 1 227.13 226.74 89.04 o -7 8 1 106.24 152.69 73.47 o -6 8 1 169.01 142.26 78.29 o -5 8 1 330.94 347.68 48.84 o -4 8 1 608.09 619.26 109.13 o -3 8 1 1530.65 1525.31 53.33 o -2 8 1 1812.62 1653.61 54.11 o -1 8 1 872.71 890.25 68.83 o 0 8 1 5243.87 5408.77 91.89 o 1 8 1 942.29 979.78 69.10 o 2 8 1 1670.32 1497.17 53.49 o 3 8 1 1427.07 1377.99 49.93 o 4 8 1 627.93 724.05 94.77 o 5 8 1 342.83 345.15 48.25 o 6 8 1 209.97 223.58 82.30 o 7 8 1 123.44 167.77 77.26 o -7 9 1 174.26 193.96 76.86 o -6 9 1 353.49 348.75 69.41 o -5 9 1 1486.78 1673.54 242.22 o -4 9 1 169.91 186.55 49.79 o -3 9 1 2817.19 2745.92 84.22 o -2 9 1 1551.07 1425.23 54.65 o -1 9 1 3881.41 3767.71 87.61 o 0 9 1 4451.39 4585.66 58.72 o 1 9 1 4098.64 4187.66 88.37 o 2 9 1 1595.35 1571.20 73.34 o 3 9 1 2724.20 2535.28 60.50 o 4 9 1 228.91 261.93 51.02 o 5 9 1 1468.51 1630.66 217.11 o 6 9 1 329.98 298.03 80.38 o 7 9 1 166.04 59.86 78.38 o -6 10 1 378.91 321.94 76.06 o -5 10 1 402.33 415.60 58.01 o -4 10 1 1275.68 1240.67 126.29 o -3 10 1 1250.62 1189.48 56.09 o -2 10 1 2535.19 2451.80 116.67 o -1 10 1 391.57 367.39 70.08 o 0 10 1 3424.17 3490.96 57.79 o 1 10 1 324.34 338.31 65.66 o 2 10 1 2550.33 2372.23 78.38 o 3 10 1 1285.32 1180.87 55.01 o 4 10 1 1389.67 1377.71 62.59 o 5 10 1 387.61 367.84 54.83 o 6 10 1 377.03 317.66 75.92 o -6 11 1 48.59 60.98 76.95 o -5 11 1 240.03 243.67 52.62 o -4 11 1 559.79 543.64 73.87 o -3 11 1 850.87 789.15 58.65 o -2 11 1 644.75 621.93 87.97 o -1 11 1 3665.64 3713.51 100.46 o 0 11 1 2414.25 2601.52 54.01 o 1 11 1 3712.94 3858.85 84.18 o 2 11 1 626.84 647.22 68.12 o 3 11 1 795.78 709.85 52.16 o 4 11 1 576.18 662.39 58.87 o 5 11 1 226.94 196.24 53.35 o 6 11 1 56.03 92.87 56.95 o -6 12 1 153.40 126.73 80.79 o -5 12 1 225.38 217.15 52.38 o -4 12 1 1038.48 1036.04 58.25 o -3 12 1 200.65 224.09 49.67 o -2 12 1 3011.46 2903.29 89.57 o -1 12 1 806.35 824.53 46.45 o 0 12 1 2637.90 2636.64 54.81 o 1 12 1 813.84 824.68 67.67 o 2 12 1 2971.43 2800.83 81.77 o 3 12 1 196.78 204.57 71.69 o 4 12 1 1028.04 1034.22 57.63 o 5 12 1 238.46 217.63 62.75 o 6 12 1 169.27 178.66 70.04 o -5 13 1 351.80 366.26 60.12 o -4 13 1 320.10 322.91 59.18 o -3 13 1 747.94 618.14 89.48 o -2 13 1 682.58 714.76 77.08 o -1 13 1 2052.69 2093.55 52.01 o 0 13 1 358.68 374.83 44.37 o 1 13 1 2043.76 2187.01 79.00 o 2 13 1 696.13 652.58 77.22 o 3 13 1 788.36 915.77 77.44 o 4 13 1 329.69 326.80 85.02 o 5 13 1 347.13 426.53 85.51 o -5 14 1 36.80 70.18 59.66 o -4 14 1 499.58 529.28 98.99 o -3 14 1 386.73 361.68 85.78 o -2 14 1 1049.87 1149.11 80.87 o -1 14 1 521.90 467.55 50.70 o 0 14 1 1666.83 1744.20 52.63 o 1 14 1 476.01 544.55 49.54 o 2 14 1 1064.94 1067.03 79.09 o 3 14 1 362.31 363.02 79.98 o 4 14 1 489.90 418.65 87.57 o 5 14 1 35.78 20.39 87.25 o -4 15 1 181.41 196.32 102.87 o -3 15 1 720.81 785.02 101.26 o -2 15 1 193.45 246.00 49.48 o -1 15 1 1626.00 1707.73 56.80 o 0 15 1 342.34 374.64 49.88 o 1 15 1 1615.44 1637.38 55.07 o 2 15 1 195.74 259.17 75.21 o 3 15 1 706.42 675.15 81.28 o 4 15 1 180.52 214.92 86.50 o -4 16 1 320.09 280.19 93.59 o -3 16 1 126.97 177.01 104.79 o -2 16 1 537.54 529.29 55.78 o -1 16 1 267.71 295.21 52.40 o 0 16 1 205.69 246.04 53.15 o 1 16 1 261.78 261.56 52.55 o 2 16 1 561.38 671.58 81.23 o 3 16 1 127.01 226.08 88.68 o 4 16 1 321.49 382.92 91.85 o -3 17 1 499.63 385.24 97.78 o -2 17 1 191.49 168.38 57.87 o -1 17 1 378.85 395.44 54.69 o 0 17 1 210.38 262.14 52.96 o 1 17 1 348.59 323.34 56.06 o 2 17 1 200.52 254.00 58.90 o 3 17 1 488.18 375.78 87.48 o -2 18 1 347.43 296.05 63.47 o -1 18 1 144.80 137.74 58.38 o 0 18 1 555.69 483.33 64.68 o 1 18 1 161.47 214.51 74.36 o 2 18 1 390.53 366.84 61.73 o 0 0 2 8231.88 8450.12 150.81 o 1 0 2 26734.77 26866.33 223.93 o 2 0 2 18546.68 20112.09 160.50 o 3 0 2 17329.02 19159.26 134.23 o 4 0 2 1628.66 1720.10 65.44 o 5 0 2 1784.59 1874.35 63.21 o 6 0 2 364.90 360.88 45.03 o 7 0 2 563.25 580.43 48.92 o 8 0 2 41.83 115.38 53.90 o -8 1 2 59.61 75.81 52.08 o -7 1 2 139.21 150.34 47.20 o -6 1 2 931.79 940.75 67.27 o -5 1 2 743.15 750.98 59.37 o -4 1 2 5308.21 5972.66 78.96 o -3 1 2 1248.80 1307.56 60.49 o -2 1 2 16477.49 16908.27 150.15 o -1 1 2 12440.50 12336.05 157.65 o 0 1 2 6785.40 7432.24 223.33 o 1 1 2 12364.62 12590.96 342.24 o 3 1 2 1165.54 1263.04 66.33 o 4 1 2 5439.36 5848.52 97.02 o 5 1 2 730.73 804.69 46.79 o 6 1 2 897.36 896.93 45.53 o 7 1 2 159.04 190.54 47.41 o 8 1 2 60.36 84.14 53.21 o -8 2 2 29.12 93.61 52.48 o -7 2 2 333.94 355.27 48.27 o -6 2 2 392.59 375.51 60.44 o -5 2 2 2800.24 2730.52 68.43 o -4 2 2 1872.79 1957.86 66.24 o -3 2 2 5680.17 5755.77 84.18 o -2 2 2 3746.39 3708.56 85.83 o -1 2 2 45336.41 33124.13 610.60 o 0 2 2 2851.89 3087.88 87.23 o 1 2 2 43522.10 31322.66 1835.52 o 2 2 2 3632.43 3639.81 68.02 o 3 2 2 5669.24 5533.63 103.36 o 4 2 2 1852.88 1798.83 74.32 o 5 2 2 2843.09 2977.43 82.12 o 6 2 2 387.16 444.69 54.02 o 7 2 2 352.69 442.82 48.09 o 8 2 2 30.56 10.02 53.43 o -8 3 2 111.32 135.60 53.28 o -7 3 2 256.35 318.24 67.76 o -6 3 2 534.68 519.11 61.07 o -5 3 2 913.64 957.52 60.53 o -4 3 2 4380.71 4626.51 78.64 o -3 3 2 4557.22 4795.45 80.96 o -2 3 2 15404.68 14734.83 1404.49 o -1 3 2 21509.60 18302.40 731.60 o 0 3 2 13282.93 13937.66 201.90 o 1 3 2 22758.96 19560.99 146.38 o 2 3 2 14860.87 13671.38 494.42 o 3 3 2 4658.92 4986.77 357.58 o 4 3 2 4343.50 4190.91 82.30 o 5 3 2 864.93 868.39 70.79 o 6 3 2 518.61 538.65 63.34 o 7 3 2 244.35 219.31 47.64 o 8 3 2 111.86 147.90 58.96 o -8 4 2 39.70 72.27 76.28 o -7 4 2 256.98 194.18 68.79 o -6 4 2 338.13 269.79 65.31 o -5 4 2 2092.44 1883.45 66.78 o -4 4 2 1069.77 1066.68 61.74 o -3 4 2 5256.31 5179.52 423.87 o -2 4 2 1633.52 1733.77 142.19 o -1 4 2 24763.73 20944.70 1064.07 o 0 4 2 5199.92 5839.28 115.58 o 1 4 2 25258.96 22386.49 171.34 o 2 4 2 1396.24 1445.59 54.60 o 3 4 2 5410.26 5299.15 350.47 o 4 4 2 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