#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235455.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_2235455_Fobs loop_ _publ_author_name 'Shaheen, Muhammad Ashraf' 'Tahir, M. Nawaz' 'Irfan, Rana Muhammad' 'Iqbal, Shahid' 'Ahmad, Saeed' _publ_section_title ; 2-Ethoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol ; _journal_coeditor_code HB6825 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2011 _journal_volume 68 _journal_year 2012 _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 102.986 _cell_angle_gamma 90.000 _cell_length_a 29.5126 _cell_length_b 6.8703 _cell_length_c 28.2167 _exptl_crystal_F_000 2176.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file hb6825Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' U2IRFAN_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1270.74 _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 12677.85 13584.18 236.31 o 6 0 0 6421.05 6746.69 140.84 o 8 0 0 3.53 -4.64 30.83 o 10 0 0 1677.84 1876.37 196.14 o 12 0 0 11638.23 12860.97 347.98 o 14 0 0 113179.60 131024.28 2779.97 o 16 0 0 3060.41 3358.44 180.25 o 18 0 0 410.37 477.16 84.04 o 20 0 0 785.10 693.43 109.71 o 22 0 0 745.49 832.40 155.96 o 24 0 0 1752.52 1353.29 220.57 o 26 0 0 1441.48 1295.23 330.85 o 28 0 0 440.80 441.10 235.26 o 30 0 0 16.98 -29.41 191.14 o 32 0 0 4.55 -249.95 191.14 o 34 0 0 91.59 -102.92 205.84 o 1 1 0 12311.74 11058.82 206.77 o 3 1 0 31123.45 28326.13 353.94 o 5 1 0 2165.25 2184.09 45.44 o 7 1 0 299.22 276.10 21.24 o 9 1 0 3273.28 3309.52 95.39 o 11 1 0 372.38 495.77 41.44 o 13 1 0 25.76 73.68 34.03 o 15 1 0 5965.53 6532.25 152.86 o 17 1 0 2052.11 2422.98 112.38 o 19 1 0 226.27 224.08 44.98 o 21 1 0 1617.00 1952.52 122.17 o 23 1 0 411.63 484.62 82.94 o 25 1 0 12.62 0.77 124.98 o 27 1 0 83.09 164.09 129.65 o 29 1 0 86.72 -88.22 124.76 o 31 1 0 38.26 -82.00 198.49 o 33 1 0 61.83 -62.62 140.07 o 0 2 0 227.03 224.23 110.28 o 2 2 0 463.01 464.46 64.09 o 4 2 0 1.26 22.51 19.32 o 6 2 0 33.25 27.35 24.99 o 8 2 0 87.25 84.41 23.46 o 10 2 0 739.43 826.19 41.74 o 12 2 0 278.52 327.35 32.47 o 14 2 0 17.35 -7.27 28.73 o 16 2 0 19.94 -48.91 32.61 o 18 2 0 6.45 4.49 35.20 o 20 2 0 4.22 54.62 43.58 o 22 2 0 195.07 155.12 57.04 o 24 2 0 1006.57 1029.00 102.21 o 26 2 0 88.12 -1.13 93.84 o 28 2 0 1.49 8.89 60.91 o 30 2 0 5.93 -101.00 119.22 o 32 2 0 41.22 -7.35 135.16 o 1 3 0 337.17 432.55 87.92 o 3 3 0 138.23 148.25 84.89 o 5 3 0 12552.92 12529.20 274.05 o 7 3 0 4345.25 4649.65 121.11 o 9 3 0 7339.94 7739.59 236.92 o 11 3 0 1.52 -9.41 28.51 o 13 3 0 3.36 23.95 34.22 o 15 3 0 269.54 232.45 43.86 o 17 3 0 13.36 49.15 36.64 o 19 3 0 5386.67 5447.27 170.70 o 21 3 0 966.18 990.55 104.57 o 23 3 0 161.49 193.55 80.28 o 25 3 0 81.61 140.15 88.26 o 27 3 0 189.48 147.08 79.87 o 29 3 0 14.56 108.48 77.14 o 31 3 0 1.30 68.61 140.07 o 0 4 0 820.54 749.92 176.45 o 2 4 0 386.94 582.68 279.37 o 4 4 0 57.39 35.12 55.08 o 6 4 0 2105.29 1942.53 104.21 o 8 4 0 1456.77 1706.84 133.72 o 10 4 0 84.24 185.40 50.87 o 12 4 0 119.84 -4.90 46.03 o 14 4 0 865.02 820.35 66.76 o 16 4 0 17.95 -66.54 44.36 o 18 4 0 3114.62 3255.38 158.30 o 20 4 0 1137.53 1069.94 115.73 o 22 4 0 1883.01 1852.86 138.88 o 24 4 0 219.33 196.24 92.61 o 26 4 0 99.34 2.42 83.73 o 28 4 0 63.08 7.82 88.39 o 30 4 0 13.06 98.40 92.67 o 1 5 0 25.75 84.35 98.36 o 3 5 0 1284.98 1250.81 122.92 o 5 5 0 7738.77 7272.91 208.00 o 7 5 0 1402.85 1463.09 125.22 o 9 5 0 391.66 371.14 69.21 o 11 5 0 69.26 49.88 56.31 o 13 5 0 112.24 130.34 63.86 o 15 5 0 395.86 383.54 72.69 o 17 5 0 98.25 120.84 78.36 o 19 5 0 1230.98 952.95 136.24 o 21 5 0 5.32 1.01 78.94 o 23 5 0 0.42 -31.35 85.91 o 25 5 0 4.14 -122.63 81.75 o 27 5 0 3.36 -67.77 161.53 o 0 6 0 89.98 132.33 176.44 o 2 6 0 445.18 379.49 101.42 o 4 6 0 1210.66 1436.12 142.54 o 6 6 0 210.97 243.75 90.08 o 8 6 0 62.26 71.28 83.73 o 10 6 0 430.24 554.17 122.37 o 12 6 0 27.74 69.26 69.55 o 14 6 0 31.54 62.43 66.18 o 16 6 0 2.21 -17.95 60.61 o 18 6 0 120.43 162.72 100.54 o 20 6 0 85.52 117.63 97.57 o 22 6 0 34.38 13.48 89.82 o 1 7 0 0.06 -94.77 63.46 o 3 7 0 12.99 -3.16 83.92 o 5 7 0 2.80 22.23 81.40 o 7 7 0 8.99 72.05 90.78 o 9 7 0 73.45 267.42 132.34 o 11 7 0 20.83 124.43 94.14 o 13 7 0 7.33 38.82 86.90 o 15 7 0 2.72 24.91 97.57 o 17 7 0 10.32 -78.22 97.24 o 0 8 0 122.73 102.92 220.55 o 2 8 0 189.29 232.13 360.23 o 4 8 0 53.06 132.33 155.95 o 6 8 0 0.05 -110.27 145.55 o 8 8 0 0.01 -55.66 191.14 o -33 1 1 320.32 396.99 249.96 o -31 1 1 103.35 -10.59 129.65 o -29 1 1 318.26 67.64 129.65 o -27 1 1 1269.34 1134.74 192.14 o -25 1 1 89.61 2.67 147.03 o -23 1 1 9.95 175.80 61.61 o -21 1 1 163.65 300.06 55.57 o -19 1 1 10.09 -27.22 36.04 o -17 1 1 242.15 335.56 44.66 o -15 1 1 7111.93 7906.61 160.20 o -13 1 1 11090.77 13561.34 235.76 o -11 1 1 197.02 320.14 50.41 o -9 1 1 310.44 316.62 26.10 o -7 1 1 2590.21 2310.61 55.44 o -5 1 1 3311.03 3162.99 62.98 o -3 1 1 32040.85 30443.78 436.19 o -1 1 1 17702.56 15721.25 252.74 o 1 1 1 11065.10 9378.07 144.62 o 3 1 1 6409.34 5426.65 68.38 o 5 1 1 1.75 4.77 12.30 o 7 1 1 10698.45 10807.27 142.77 o 9 1 1 2460.74 2660.16 65.57 o 11 1 1 14.18 31.18 24.88 o 13 1 1 1319.21 1373.79 63.16 o 15 1 1 551.82 692.41 49.66 o 17 1 1 383.05 430.73 45.82 o 19 1 1 160.23 118.24 38.73 o 21 1 1 3303.72 3066.23 203.78 o 23 1 1 2777.36 2559.55 131.62 o 25 1 1 8.13 -83.40 88.58 o 27 1 1 917.22 945.43 152.34 o 29 1 1 2.99 -140.73 108.79 o 31 1 1 57.28 -11.17 129.65 o 33 1 1 22.36 163.31 286.71 o -32 2 1 39.34 -29.41 145.55 o -30 2 1 61.82 46.70 72.94 o -28 2 1 10.07 88.22 72.03 o -26 2 1 29.39 -16.80 69.53 o -24 2 1 2654.12 2716.25 162.58 o -22 2 1 648.44 719.20 76.43 o -20 2 1 176.10 149.53 48.94 o -18 2 1 0.43 -7.73 37.71 o -16 2 1 27.73 45.15 35.50 o -14 2 1 2418.32 2599.15 80.00 o -12 2 1 1228.43 1764.31 81.95 o -10 2 1 7535.74 7745.61 122.22 o -8 2 1 928.14 953.81 42.09 o -6 2 1 539.65 594.43 40.40 o -4 2 1 1260.24 1278.78 62.35 o -2 2 1 26355.68 22938.66 383.22 o 0 2 1 10388.65 9765.30 213.61 o 2 2 1 3963.37 3799.53 109.90 o 4 2 1 17.05 18.13 22.05 o 6 2 1 465.81 538.52 45.13 o 8 2 1 3288.51 2877.69 64.65 o 10 2 1 6674.13 7590.53 127.98 o 12 2 1 1278.01 1742.12 58.67 o 14 2 1 3005.32 2928.67 99.47 o 16 2 1 68.53 74.03 37.40 o 18 2 1 365.66 428.74 50.73 o 20 2 1 0.27 -6.98 40.40 o 22 2 1 2220.56 2259.28 118.71 o 24 2 1 9612.84 8985.31 356.26 o 26 2 1 0.75 13.49 72.49 o 28 2 1 79.19 -32.21 108.79 o 30 2 1 2.92 0.00 176.44 o 32 2 1 11.77 -64.11 129.65 o -31 3 1 175.90 100.22 83.82 o -29 3 1 49.32 -79.74 79.39 o -27 3 1 8.08 -89.83 66.84 o -25 3 1 18.32 -69.90 87.49 o -23 3 1 519.45 641.69 103.04 o -21 3 1 371.46 326.79 74.18 o -19 3 1 314.78 504.26 68.69 o -17 3 1 1274.62 1434.79 83.68 o -15 3 1 351.22 420.01 47.57 o -13 3 1 157.16 89.88 38.76 o -11 3 1 226.23 132.81 39.47 o -9 3 1 15254.46 16168.00 283.43 o -7 3 1 3783.57 3803.58 135.94 o -5 3 1 6382.22 6232.75 164.43 o -3 3 1 2265.51 2260.47 92.47 o -1 3 1 18.29 -10.18 132.33 o 1 3 1 2093.90 2027.16 150.52 o 3 3 1 2475.10 2488.96 134.40 o 5 3 1 22171.60 25346.73 490.11 o 7 3 1 2255.88 2400.74 112.51 o 9 3 1 2236.51 2100.52 77.92 o 11 3 1 353.93 454.40 37.67 o 13 3 1 336.78 327.59 43.86 o 15 3 1 216.11 254.65 45.00 o 17 3 1 171.05 176.35 38.11 o 19 3 1 13269.59 13164.88 292.21 o 21 3 1 628.59 608.18 85.39 o 23 3 1 617.03 675.74 149.17 o 25 3 1 37.11 137.42 79.39 o 27 3 1 43.95 123.76 80.61 o 29 3 1 18.28 14.15 77.91 o 31 3 1 73.13 56.09 140.07 o -30 4 1 116.17 59.03 90.08 o -28 4 1 202.83 138.52 151.03 o -26 4 1 17.49 152.34 178.96 o -24 4 1 151.61 46.10 81.47 o -22 4 1 41.76 100.14 71.45 o -20 4 1 260.87 184.05 82.77 o -18 4 1 5910.48 5687.15 190.27 o -16 4 1 6.84 -33.76 47.04 o -14 4 1 74.21 47.97 37.98 o -12 4 1 183.76 130.53 42.35 o -10 4 1 27.70 -8.97 45.63 o -8 4 1 121.45 106.24 47.52 o -6 4 1 18.50 -10.03 48.81 o -4 4 1 8984.40 8919.42 223.02 o -2 4 1 1138.45 986.49 338.21 o 0 4 1 175.70 99.46 87.92 o 2 4 1 2156.17 2347.49 187.18 o 4 4 1 1069.28 803.32 83.33 o 6 4 1 560.51 465.75 108.24 o 8 4 1 43.62 84.02 49.90 o 10 4 1 747.12 644.64 63.53 o 12 4 1 427.26 460.50 73.43 o 14 4 1 687.01 764.61 79.51 o 16 4 1 676.25 806.47 84.05 o 18 4 1 1371.15 1455.34 99.83 o 20 4 1 1171.90 955.42 103.39 o 22 4 1 301.91 204.79 91.26 o 24 4 1 44.01 -18.50 104.86 o 26 4 1 6.47 -5.02 77.91 o 28 4 1 1.36 -56.71 85.58 o -27 5 1 96.23 -16.66 91.49 o -25 5 1 42.11 70.61 96.19 o -23 5 1 7.68 -119.80 79.87 o -21 5 1 4.93 10.80 88.58 o -19 5 1 346.06 329.62 101.16 o -17 5 1 234.51 196.50 75.87 o -15 5 1 421.65 239.57 55.13 o -13 5 1 0.00 17.21 46.68 o -11 5 1 343.23 398.10 71.62 o -9 5 1 34.69 33.24 65.79 o -7 5 1 13.90 64.30 51.66 o -5 5 1 994.27 838.56 77.68 o -3 5 1 365.41 443.83 131.05 o -1 5 1 121.41 124.98 103.97 o 1 5 1 85.28 37.49 139.68 o 3 5 1 6135.51 6327.70 240.16 o 5 5 1 2922.16 2769.92 177.47 o 7 5 1 968.98 921.60 86.59 o 9 5 1 57.89 -34.42 60.87 o 11 5 1 332.04 266.43 59.12 o 13 5 1 84.38 45.90 52.86 o 15 5 1 93.44 34.98 64.76 o 17 5 1 1407.01 1369.22 137.96 o 19 5 1 415.06 334.00 105.88 o 21 5 1 4.26 -106.47 84.01 o 23 5 1 17.86 96.68 88.58 o 25 5 1 12.34 -122.63 81.75 o 27 5 1 60.15 68.25 139.86 o -22 6 1 0.95 -28.49 95.13 o -20 6 1 59.26 -6.09 92.60 o -18 6 1 8.60 45.11 94.55 o -16 6 1 3.19 -43.36 61.68 o -14 6 1 75.19 31.68 66.51 o -12 6 1 403.36 260.30 84.28 o -10 6 1 718.60 705.62 114.50 o -8 6 1 632.43 474.90 105.88 o -6 6 1 92.42 152.48 82.00 o -4 6 1 1689.30 2006.23 161.99 o -2 6 1 407.83 345.17 112.72 o 0 6 1 588.44 468.94 149.40 o 2 6 1 2267.56 2224.35 172.56 o 4 6 1 3124.59 3291.58 207.19 o 6 6 1 2548.90 2455.27 181.39 o 8 6 1 6.64 -22.39 102.31 o 10 6 1 1357.85 1343.78 142.32 o 12 6 1 17.94 96.56 68.38 o 14 6 1 56.52 -19.54 62.91 o 16 6 1 263.27 194.10 95.50 o 18 6 1 56.14 27.02 98.14 o 20 6 1 77.84 82.49 101.16 o 22 6 1 24.89 -80.69 94.55 o -17 7 1 4.64 -26.47 97.57 o -15 7 1 79.84 60.58 106.11 o -13 7 1 12.64 18.03 86.17 o -11 7 1 81.05 64.90 88.73 o -9 7 1 270.75 240.44 102.75 o -7 7 1 7.11 -1.24 80.61 o -5 7 1 17.08 59.23 149.12 o -3 7 1 50.97 16.89 128.74 o -1 7 1 2.34 89.31 81.88 o 1 7 1 14.25 -83.10 68.21 o 3 7 1 115.04 113.56 88.39 o 5 7 1 9.84 38.62 90.27 o 7 7 1 326.93 394.61 112.26 o 9 7 1 0.00 14.20 86.53 o 11 7 1 37.19 115.19 138.05 o 13 7 1 0.00 -106.53 72.86 o 15 7 1 0.10 -136.12 90.75 o 17 7 1 124.02 151.19 111.77 o -8 8 1 11.16 -169.97 127.17 o -6 8 1 4.44 -158.91 130.42 o -4 8 1 1.22 139.68 144.44 o -2 8 1 23.66 112.72 183.79 o 0 8 1 44.65 204.42 160.90 o 2 8 1 18.40 26.36 150.48 o 4 8 1 45.46 31.43 286.71 o 6 8 1 23.76 -190.76 127.17 o 8 8 1 0.75 103.43 150.48 o -32 0 2 16.58 -205.84 191.14 o -30 0 2 112.36 102.92 191.14 o -28 0 2 166.60 279.36 205.85 o -26 0 2 5.83 -198.49 132.33 o -24 0 2 32.65 -44.11 147.03 o -22 0 2 130.32 283.84 119.22 o -20 0 2 85.57 84.96 72.60 o -18 0 2 82.86 105.40 142.67 o -16 0 2 113.55 124.31 64.69 o -14 0 2 484.98 549.21 81.76 o -12 0 2 125.05 248.98 77.46 o -10 0 2 4.73 25.45 61.45 o -8 0 2 0.13 5.35 18.34 o -6 0 2 18.84 -25.71 17.14 o -4 0 2 41.96 31.86 12.01 o -2 0 2 3.43 -12.73 8.49 o 2 0 2 20.66 -14.92 9.95 o 4 0 2 643.21 607.31 33.98 o 6 0 2 407.33 360.96 32.88 o 8 0 2 31.81 -20.05 29.70 o 10 0 2 7.98 -28.54 34.42 o 12 0 2 352.32 235.26 59.42 o 14 0 2 1068.36 1077.57 118.81 o 16 0 2 0.32 -19.92 49.51 o 18 0 2 718.09 815.64 106.70 o 20 0 2 1412.29 1544.56 187.16 o 22 0 2 942.60 966.04 165.39 o 24 0 2 1320.35 1371.46 197.55 o 26 0 2 191.00 88.83 123.47 o 28 0 2 175.30 227.65 257.31 o 30 0 2 0.87 55.00 140.07 o 32 0 2 1.30 -132.33 191.14 o -33 1 2 247.46 -102.92 191.14 o -31 1 2 83.54 -205.84 161.73 o -29 1 2 190.90 284.43 148.35 o -27 1 2 1231.63 1023.49 205.86 o -25 1 2 558.79 514.12 148.35 o -23 1 2 152.53 269.89 70.92 o -21 1 2 152.51 123.66 42.30 o -19 1 2 695.59 661.10 45.87 o -17 1 2 38.35 76.58 27.60 o -15 1 2 1431.83 1729.29 63.56 o -13 1 2 10810.25 13159.29 223.19 o -11 1 2 1376.99 1679.90 61.34 o -9 1 2 18.59 57.06 20.20 o -7 1 2 821.69 783.81 32.28 o -5 1 2 560.03 581.95 25.39 o -3 1 2 25166.99 22781.58 306.17 o -1 1 2 5947.79 5420.06 91.67 o 1 1 2 26690.79 23278.55 367.30 o 3 1 2 411.60 380.10 18.25 o 5 1 2 4704.29 4778.56 63.95 o 7 1 2 18223.53 18599.57 203.04 o 9 1 2 128.11 153.74 22.55 o 11 1 2 0.67 26.38 24.53 o 13 1 2 1630.07 1779.60 72.40 o 15 1 2 1020.56 1064.82 59.63 o 17 1 2 2606.89 2707.68 96.26 o 19 1 2 48.94 52.28 48.70 o 21 1 2 2424.43 2373.47 114.91 o 23 1 2 1158.79 1239.84 147.80 o 25 1 2 66.43 163.20 101.16 o 27 1 2 34.23 77.21 104.88 o 29 1 2 23.17 43.52 129.65 o 31 1 2 82.56 111.54 176.44 o 33 1 2 0.00 -161.73 183.79 o -32 2 2 135.82 -99.25 144.44 o -30 2 2 0.87 126.90 95.76 o -28 2 2 1207.92 1319.32 128.81 o -26 2 2 75.77 30.81 61.84 o -24 2 2 4318.51 4189.94 196.08 o -22 2 2 7366.97 7518.62 307.48 o -20 2 2 2.55 -11.45 42.70 o -18 2 2 1532.28 1694.24 85.91 o -16 2 2 761.82 913.25 61.88 o -14 2 2 5243.64 5748.88 108.71 o -12 2 2 4883.00 4761.09 99.03 o -10 2 2 7831.65 8569.57 138.22 o -8 2 2 22986.95 22616.54 322.83 o -6 2 2 255.00 302.73 40.94 o -4 2 2 5732.38 5057.31 131.54 o -2 2 2 12103.40 11698.60 214.63 o 0 2 2 2144.16 1772.57 64.41 o 2 2 2 104.35 136.01 29.04 o 4 2 2 6854.26 6207.19 105.53 o 6 2 2 2335.89 2113.71 53.67 o 8 2 2 8717.40 8330.16 136.41 o 10 2 2 9290.12 9582.85 157.18 o 12 2 2 535.54 860.26 43.99 o 14 2 2 1404.29 1444.51 72.91 o 16 2 2 262.13 224.11 41.08 o 18 2 2 830.06 886.03 65.55 o 20 2 2 161.06 110.11 46.88 o 22 2 2 1119.61 1207.32 92.66 o 24 2 2 2338.07 2485.14 150.53 o 26 2 2 4318.87 4052.49 216.48 o 28 2 2 17.67 51.78 161.73 o 30 2 2 53.72 37.05 129.65 o 32 2 2 35.40 -71.16 127.17 o -31 3 2 123.38 108.77 96.19 o -29 3 2 23.68 -24.93 85.16 o -27 3 2 22.08 -83.87 87.66 o -25 3 2 320.17 315.03 96.19 o -23 3 2 570.41 593.88 126.88 o -21 3 2 846.48 851.80 95.77 o -19 3 2 58.19 110.12 59.67 o 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