#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231438.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_2231438_Fobs loop_ _publ_author_name 'Manvizhi, K.' 'Chakkaravarthi, G.' 'Anbalagan, G.' 'Rajagopal, G.' _publ_section_title ; 2,4-Diiodo-6-{[4-(morpholin-4-yl)phenyl]iminomethyl}phenol ; _journal_coeditor_code BT5621 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2500 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.417 _cell_angle_gamma 90.000 _cell_length_a 26.4133 _cell_length_b 7.6598 _cell_length_c 18.0332 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.6068 _cod_data_source_file bt5621Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RG9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 662.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 51653.30 54238.46 674.94 o 6 0 0 85929.70 88894.05 1074.24 o 8 0 0 17302.99 18791.95 421.90 o 10 0 0 340355.63 315356.59 3883.70 o 12 0 0 71.29 156.62 39.47 o 14 0 0 11074.50 11117.46 366.12 o 16 0 0 12130.06 12645.88 343.06 o 18 0 0 32399.37 32898.71 544.79 o 20 0 0 140568.63 138650.73 1773.20 o 22 0 0 8.61 1582.53 138.83 o 24 0 0 750.87 721.80 102.74 o 26 0 0 5451.29 5424.24 247.23 o 28 0 0 6922.47 7335.86 284.62 o 30 0 0 16612.05 17050.09 464.71 o 32 0 0 605.27 810.27 147.95 o 34 0 0 402.30 326.98 151.61 o 36 0 0 182.96 175.83 133.09 o 38 0 0 1271.10 1391.10 281.83 o 40 0 0 1581.48 2062.11 319.15 o 42 0 0 122.77 291.89 192.50 o 1 1 0 167883.64 157111.55 6881.82 o 3 1 0 86337.11 92427.30 757.73 o 5 1 0 18495.86 20191.63 178.77 o 7 1 0 142826.73 146558.56 1342.01 o 9 1 0 96476.30 102236.54 879.82 o 11 1 0 126207.16 127120.78 1089.51 o 13 1 0 47422.07 47892.63 471.07 o 15 1 0 75.62 31.10 31.27 o 17 1 0 61193.95 62183.97 617.18 o 19 1 0 15049.12 15769.89 241.84 o 21 1 0 94055.98 91720.38 889.14 o 23 1 0 5737.03 6568.20 171.36 o 25 1 0 6162.59 5793.08 169.10 o 27 1 0 22303.30 21553.94 421.55 o 29 1 0 2407.33 2673.11 139.88 o 31 1 0 9409.61 9375.97 247.22 o 33 1 0 1385.02 1373.07 125.23 o 35 1 0 8.67 -2.75 91.87 o 37 1 0 1517.97 1858.50 175.75 o 39 1 0 99.70 91.95 109.07 o 41 1 0 1323.04 1872.13 323.76 o 2 2 0 45555.18 52346.29 442.19 o 4 2 0 213200.05 217968.72 4203.22 o 6 2 0 51432.32 55840.29 493.35 o 8 2 0 20951.16 22789.36 236.24 o 10 2 0 175090.30 177743.09 1495.08 o 12 2 0 5304.48 5685.65 183.61 o 14 2 0 6326.29 6281.27 123.09 o 16 2 0 21971.96 22103.85 280.96 o 18 2 0 14810.43 14874.80 228.01 o 20 2 0 48729.72 48798.29 533.43 o 22 2 0 155.10 153.70 53.83 o 24 2 0 1148.60 1111.38 86.23 o 26 2 0 6374.79 6217.88 182.05 o 28 2 0 6263.88 6787.38 200.19 o 30 2 0 11037.51 11051.65 302.01 o 32 2 0 52.58 138.91 95.80 o 34 2 0 208.49 264.51 103.69 o 36 2 0 586.03 769.51 176.87 o 38 2 0 645.94 817.58 178.03 o 40 2 0 925.28 1208.30 209.43 o 42 2 0 197.23 122.46 226.47 o 1 3 0 60743.93 65148.54 588.78 o 3 3 0 33142.01 36362.30 334.71 o 5 3 0 3834.51 4026.19 68.11 o 7 3 0 45593.03 47999.59 440.80 o 9 3 0 38550.91 40658.89 453.34 o 11 3 0 34846.02 36126.31 364.96 o 13 3 0 16533.64 16923.71 218.04 o 15 3 0 2301.37 2003.10 82.65 o 17 3 0 48721.80 48386.27 507.35 o 19 3 0 4108.88 3991.27 120.54 o 21 3 0 22512.79 22298.55 320.79 o 23 3 0 876.36 960.62 79.75 o 25 3 0 1344.65 1256.96 112.51 o 27 3 0 5927.15 5921.62 216.53 o 29 3 0 5562.13 5435.60 217.72 o 31 3 0 4184.36 4547.22 259.42 o 33 3 0 532.59 546.10 148.45 o 35 3 0 81.39 -79.93 125.19 o 37 3 0 1340.15 1531.53 212.60 o 39 3 0 42.75 -116.35 129.81 o 41 3 0 135.05 127.49 208.01 o 0 4 0 55214.32 58592.91 736.78 o 2 4 0 0.43 32.37 18.16 o 4 4 0 32142.71 34203.95 323.55 o 6 4 0 490.64 398.56 29.04 o 8 4 0 4809.56 5564.19 115.11 o 10 4 0 72736.68 75374.32 676.16 o 12 4 0 8.34 7.78 29.15 o 14 4 0 14.80 -6.78 32.59 o 16 4 0 6343.10 6021.35 134.60 o 18 4 0 14.60 29.80 49.87 o 20 4 0 11593.98 11394.58 243.06 o 22 4 0 375.17 376.63 76.13 o 24 4 0 689.51 789.68 126.65 o 26 4 0 2677.65 2811.48 198.96 o 28 4 0 210.90 417.29 182.85 o 30 4 0 5557.07 5616.73 490.26 o 32 4 0 29.14 115.53 120.26 o 34 4 0 0.72 -33.73 116.81 o 36 4 0 839.24 1020.05 188.87 o 38 4 0 144.98 195.51 146.66 o 40 4 0 224.12 346.83 242.40 o 1 5 0 12656.89 12370.16 148.10 o 3 5 0 4447.23 4181.95 78.73 o 5 5 0 7668.95 7743.14 115.16 o 7 5 0 2731.80 2573.14 74.35 o 9 5 0 12395.88 12420.39 335.67 o 11 5 0 9709.28 9170.39 217.91 o 13 5 0 257.18 311.17 70.56 o 15 5 0 1826.89 1875.33 124.52 o 17 5 0 7869.52 7386.63 230.76 o 19 5 0 2515.49 2215.30 153.31 o 21 5 0 2277.93 2222.56 166.17 o 23 5 0 16.87 16.28 81.28 o 25 5 0 1544.37 1589.87 155.11 o 27 5 0 1269.37 1415.68 154.98 o 29 5 0 2553.38 2211.16 194.18 o 31 5 0 678.40 936.73 157.27 o 33 5 0 77.18 190.73 299.02 o 35 5 0 184.52 375.14 132.00 o 37 5 0 236.87 40.78 120.26 o 0 6 0 8376.43 7017.81 159.56 o 2 6 0 386.37 601.35 40.38 o 4 6 0 6021.96 6041.03 118.89 o 6 6 0 7297.77 7132.13 169.87 o 8 6 0 2037.66 2502.15 117.64 o 10 6 0 2482.81 1923.54 113.11 o 12 6 0 651.04 485.98 72.90 o 14 6 0 3073.61 3101.79 147.27 o 16 6 0 4644.81 4489.91 183.01 o 18 6 0 5.98 43.32 72.43 o 20 6 0 1803.27 1469.36 132.50 o 22 6 0 296.28 271.64 97.02 o 24 6 0 61.13 -57.44 232.34 o 26 6 0 2176.33 2044.35 178.09 o 28 6 0 140.03 249.58 106.21 o 30 6 0 694.09 874.89 139.75 o 32 6 0 19.05 305.55 133.99 o 34 6 0 0.07 396.39 455.66 o 1 7 0 1935.25 1417.67 87.95 o 3 7 0 601.63 294.82 53.40 o 5 7 0 6185.47 6384.29 165.03 o 7 7 0 338.71 165.14 51.73 o 9 7 0 553.80 458.21 65.80 o 11 7 0 366.54 262.54 66.46 o 13 7 0 639.37 844.42 92.81 o 15 7 0 1787.23 1963.06 128.80 o 17 7 0 504.28 462.53 87.60 o 19 7 0 1006.82 962.68 156.01 o 21 7 0 286.37 259.34 93.20 o 23 7 0 73.43 90.70 140.28 o 25 7 0 1165.72 1346.73 181.59 o 27 7 0 621.62 830.92 127.63 o 29 7 0 297.34 394.16 263.16 o 31 7 0 9.57 232.61 247.86 o 0 8 0 1405.82 918.03 114.49 o 2 8 0 1143.13 1220.49 142.17 o 4 8 0 645.56 719.02 92.68 o 6 8 0 1682.40 1484.15 122.67 o 8 8 0 1187.35 1259.58 88.93 o 10 8 0 321.71 258.19 59.96 o 12 8 0 82.93 175.25 62.53 o 14 8 0 218.78 312.41 69.51 o 16 8 0 262.69 295.90 80.40 o 18 8 0 106.62 192.27 140.49 o 20 8 0 299.92 99.86 80.13 o 22 8 0 480.85 669.99 107.30 o 24 8 0 19.37 314.87 195.43 o 26 8 0 662.39 1125.59 190.40 o 28 8 0 35.01 434.04 147.83 o 30 8 0 10.44 21.39 148.04 o 32 8 0 15.21 689.05 133.36 o 1 9 0 984.98 847.30 73.07 o 3 9 0 5.56 -25.16 71.30 o 5 9 0 360.65 493.84 58.40 o 7 9 0 0.43 34.72 40.57 o 9 9 0 27.78 47.99 42.88 o 11 9 0 2.56 15.32 45.53 o 13 9 0 85.00 178.52 63.75 o 15 9 0 404.55 575.00 77.48 o 17 9 0 46.29 -10.68 101.49 o 19 9 0 223.25 327.49 73.70 o 21 9 0 88.69 40.93 75.07 o 23 9 0 95.80 183.54 86.18 o 25 9 0 87.29 401.93 222.90 o 27 9 0 29.59 199.21 200.05 o 29 9 0 85.74 535.97 109.04 o 6 10 0 257.32 313.28 83.46 o 8 10 0 114.95 26.00 73.39 o 10 10 0 21.62 -45.29 72.97 o 12 10 0 30.77 149.30 84.72 o 14 10 0 11.18 66.26 88.49 o 16 10 0 11.66 146.37 102.33 o 18 10 0 2.49 75.07 106.10 o 20 10 0 0.52 78.01 109.46 o 22 10 0 54.29 233.69 91.85 o 24 10 0 28.35 58.01 118.90 o 26 10 0 80.57 287.70 79.68 o 15 11 0 30.56 177.82 89.33 o 17 11 0 13.99 15.10 92.68 o 19 11 0 0.94 -41.10 84.72 o -41 1 1 9.74 1.68 182.01 o -39 1 1 21.42 -88.83 97.03 o -37 1 1 204.18 255.54 116.78 o -35 1 1 32.59 -4.55 94.88 o -33 1 1 28.53 46.59 95.74 o -31 1 1 3.65 -69.30 69.30 o -29 1 1 624.35 582.24 85.19 o -27 1 1 42.66 -41.72 64.70 o -25 1 1 2199.47 1992.05 119.55 o -23 1 1 3114.05 3145.08 125.40 o -21 1 1 568.97 416.37 65.18 o -19 1 1 625.00 567.30 57.50 o -17 1 1 4233.06 3921.56 111.01 o -15 1 1 7.47 -27.40 27.40 o -13 1 1 2854.90 2814.07 81.23 o -11 1 1 1320.86 1170.09 53.33 o -9 1 1 7321.69 7769.64 115.42 o -7 1 1 11542.68 11154.19 135.23 o -5 1 1 3517.99 3659.91 53.07 o -3 1 1 16207.03 17473.75 155.72 o -1 1 1 910.16 824.80 41.78 o 1 1 1 4728.53 4771.01 54.92 o 3 1 1 1161.77 1259.95 24.65 o 5 1 1 10412.88 10666.95 119.30 o 7 1 1 12716.11 12696.24 147.62 o 9 1 1 843.30 800.67 43.21 o 11 1 1 9627.31 9254.71 137.25 o 13 1 1 4065.53 4057.18 95.39 o 15 1 1 4388.62 4404.89 106.31 o 17 1 1 1082.62 948.56 66.03 o 19 1 1 5172.87 5052.51 133.14 o 21 1 1 11.74 26.49 49.36 o 23 1 1 2364.03 2039.87 108.04 o 25 1 1 2665.60 2403.27 123.49 o 27 1 1 918.60 969.73 95.68 o 29 1 1 16.86 12.14 64.12 o 31 1 1 529.65 437.36 89.94 o 33 1 1 15.45 -27.63 75.63 o 35 1 1 185.44 180.86 104.26 o 37 1 1 0.24 -42.63 94.61 o 39 1 1 138.88 149.02 110.00 o 41 1 1 0.36 26.00 203.40 o -40 2 1 101.53 22.79 144.92 o -38 2 1 68.32 -127.72 144.90 o -36 2 1 83.75 126.15 108.87 o -34 2 1 200.18 228.10 107.09 o -32 2 1 95.65 43.45 90.40 o -30 2 1 555.64 495.60 103.12 o -28 2 1 36.09 17.25 67.33 o -26 2 1 2461.57 2278.91 126.89 o -24 2 1 7087.38 6607.00 175.80 o -22 2 1 6301.21 5960.13 160.47 o -20 2 1 2225.79 2139.40 102.18 o -18 2 1 1535.34 1595.43 83.99 o -16 2 1 11382.89 10773.78 181.68 o -14 2 1 8999.53 8443.10 146.71 o -12 2 1 385.32 512.37 43.21 o -10 2 1 3492.48 3595.75 79.93 o -8 2 1 4630.38 5000.06 85.20 o -6 2 1 20365.85 19846.21 204.67 o -4 2 1 133846.30 138566.41 1345.89 o -2 2 1 14651.77 15162.10 225.12 o 0 2 1 11913.61 12008.05 147.17 o 2 2 1 102109.40 107268.56 2348.49 o 4 2 1 130572.79 133091.66 1153.11 o 6 2 1 3301.50 2866.87 46.72 o 8 2 1 4391.41 4919.90 83.35 o 10 2 1 1212.04 1062.02 49.64 o 12 2 1 15481.09 15157.28 196.05 o 14 2 1 25680.33 23983.33 282.63 o 16 2 1 3473.72 3201.58 99.13 o 18 2 1 187.94 182.99 46.68 o 20 2 1 4648.13 4280.89 126.17 o 22 2 1 452.82 369.92 61.98 o 24 2 1 4068.18 3775.36 142.71 o 26 2 1 294.40 302.45 72.32 o 28 2 1 7.53 -16.18 63.41 o 30 2 1 0.50 -60.23 73.93 o 32 2 1 1325.25 1336.71 136.52 o 34 2 1 1121.95 1072.59 138.43 o 36 2 1 2.97 65.20 128.52 o 38 2 1 13.10 161.45 141.51 o 40 2 1 16.07 10.51 135.44 o 42 2 1 15.42 -1.68 205.08 o -41 3 1 15.54 2.10 205.50 o -39 3 1 52.70 -68.56 135.19 o -37 3 1 1343.59 1457.02 217.24 o -35 3 1 23.07 -18.55 123.48 o -33 3 1 0.69 -47.84 109.42 o -31 3 1 453.71 470.57 130.08 o -29 3 1 724.02 669.26 109.50 o -27 3 1 3542.01 3446.77 198.36 o -25 3 1 793.17 931.93 100.39 o -23 3 1 1363.07 1393.94 109.13 o -21 3 1 507.54 502.63 70.46 o -19 3 1 441.20 495.78 57.46 o -17 3 1 25915.23 25072.02 316.44 o -15 3 1 10.63 -35.64 35.64 o -13 3 1 2778.67 2538.57 80.07 o -11 3 1 2654.24 2579.63 84.51 o -9 3 1 32128.47 31744.65 319.71 o -7 3 1 31827.89 32284.75 312.43 o -5 3 1 5946.44 6495.92 91.89 o -3 3 1 21783.34 23373.05 261.02 o -1 3 1 6015.65 6310.21 199.84 o 1 3 1 29432.86 30460.99 296.88 o 3 3 1 15577.55 16244.01 243.70 o 5 3 1 11926.27 12468.24 113.69 o 7 3 1 7437.84 7608.02 292.02 o 9 3 1 555.67 419.40 34.15 o 11 3 1 35676.11 35413.92 359.05 o 13 3 1 5693.96 5430.32 112.52 o 15 3 1 3651.40 3591.75 102.05 o 17 3 1 12617.01 11780.78 197.46 o 19 3 1 3920.45 3913.35 121.42 o 21 3 1 6674.53 6079.84 158.19 o 23 3 1 1951.08 1835.78 104.40 o 25 3 1 2875.15 2651.31 150.95 o 27 3 1 3811.45 3310.04 189.63 o 29 3 1 8.61 -31.24 76.20 o 31 3 1 2046.92 2089.78 204.73 o 33 3 1 1.20 -5.99 117.00 o 35 3 1 267.06 352.06 150.57 o 37 3 1 164.31 215.42 156.22 o 39 3 1 101.61 63.77 137.81 o 41 3 1 390.65 285.18 227.73 o -40 4 1 1.62 -125.82 176.56 o -38 4 1 34.77 -175.23 188.09 o -36 4 1 550.12 638.51 170.87 o -34 4 1 277.90 417.15 147.68 o -32 4 1 348.48 241.69 141.12 o -30 4 1 741.93 987.73 168.80 o -28 4 1 67.47 207.33 154.33 o -26 4 1 3189.54 3038.88 201.05 o -24 4 1 3968.39 3971.01 165.77 o -22 4 1 1116.76 995.49 97.80 o -20 4 1 2954.59 2896.20 130.90 o -18 4 1 1767.58 1632.97 105.39 o -16 4 1 22256.81 22077.37 336.10 o -14 4 1 7803.35 7501.65 166.72 o -12 4 1 1835.11 1894.19 70.46 o -10 4 1 2590.64 2556.97 74.84 o -8 4 1 4.93 102.52 24.14 o -6 4 1 33605.63 33983.41 291.73 o -4 4 1 19895.31 20829.15 316.04 o -2 4 1 1967.68 1971.92 57.59 o 0 4 1 9754.21 10109.25 108.25 o 2 4 1 2745.64 2375.91 53.85 o 4 4 1 55113.07 55277.66 493.36 o 6 4 1 41290.68 43335.73 646.98 o 8 4 1 5.56 37.04 24.22 o 10 4 1 2539.24 2550.05 72.67 o 12 4 1 8922.91 8965.68 166.02 o 14 4 1 23354.12 22420.18 272.01 o 16 4 1 67.41 49.81 42.53 o 18 4 1 527.01 603.63 70.04 o 20 4 1 1407.16 1267.48 98.83 o 22 4 1 3525.56 3576.23 150.14 o 24 4 1 5207.21 4682.36 223.14 o 26 4 1 339.73 356.86 107.16 o 28 4 1 67.66 164.42 101.31 o 30 4 1 459.24 593.47 143.51 o 32 4 1 1733.39 1733.64 197.95 o 34 4 1 832.19 1147.15 180.73 o 36 4 1 9.91 110.50 186.21 o 38 4 1 15.17 -7.80 123.61 o 40 4 1 1.83 61.23 195.43 o -37 5 1 342.56 503.60 149.78 o -35 5 1 204.01 180.89 119.53 o -33 5 1 350.95 663.49 257.71 o -31 5 1 0.45 33.78 132.74 o -29 5 1 975.92 1181.70 163.77 o -27 5 1 2509.87 2916.65 197.77 o -25 5 1 20.98 92.53 91.92 o -23 5 1 505.28 580.04 158.74 o -21 5 1 203.87 164.33 121.20 o -19 5 1 2920.94 2708.66 163.46 o -17 5 1 6381.29 6315.05 218.92 o -15 5 1 1370.63 1398.60 110.21 o -13 5 1 2463.51 2203.85 123.02 o -11 5 1 96.52 109.20 56.32 o -9 5 1 21594.96 22364.48 245.49 o -7 5 1 12413.92 12567.62 184.67 o -5 5 1 4167.18 4376.19 83.21 o -3 5 1 4556.35 4565.45 79.46 o -1 5 1 1514.22 1546.02 53.57 o 1 5 1 20082.11 20777.66 218.08 o 3 5 1 7700.74 7606.05 111.05 o 5 5 1 7800.22 8150.74 121.06 o 7 5 1 38.60 58.21 30.28 o 9 5 1 1097.88 1179.83 75.09 o 11 5 1 12961.70 12417.64 260.28 o 13 5 1 7355.35 7261.63 204.39 o 15 5 1 2963.75 2876.83 144.38 o 17 5 1 2815.54 2576.34 151.12 o 19 5 1 640.79 711.94 102.06 o 21 5 1 6610.19 6433.84 387.93 o 23 5 1 749.34 698.53 117.45 o 25 5 1 1759.49 1714.71 202.77 o 27 5 1 381.66 411.24 121.83 o 29 5 1 583.97 670.54 136.17 o 31 5 1 171.15 627.92 243.24 o 33 5 1 365.57 397.49 131.99 o 35 5 1 336.13 439.65 151.66 o 37 5 1 1.27 59.17 117.89 o -36 6 1 145.87 1060.42 627.61 o -34 6 1 333.37 243.66 205.50 o -32 6 1 2.39 394.95 363.19 o -30 6 1 442.06 305.73 186.63 o -28 6 1 12.68 181.17 118.06 o -26 6 1 2249.82 2482.06 178.27 o -24 6 1 516.52 665.40 166.29 o -22 6 1 0.21 13.39 87.65 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