#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213091.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_2213091_Fobs loop_ _publ_author_name 'Gayathri, D.' 'Velmurugan, D.' 'Ravikumar, K.' 'Saravanakumar, D.' 'Kandaswamy, M.' _publ_section_title ; 4-Methyl-2-[(4-nitrophenylimino)methyl]phenol ; _journal_coeditor_code AT2261 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2324 _journal_page_last o2326 _journal_volume 63 _journal_year 2007 _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 92.318 _cell_angle_gamma 90.000 _cell_length_a 28.6975 _cell_length_b 6.0051 _cell_length_c 28.5741 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7557 _[local]_cod_data_source_file at2261Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LX11m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 703.74 _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 80885.59 82198.65 2074.60 o 6 0 0 23.79 21.83 5.98 o 8 0 0 87309.04 88876.70 954.16 o 10 0 0 1131.47 1142.29 28.00 o 12 0 0 8436.66 9586.78 126.46 o 14 0 0 5627.80 6209.69 118.72 o 16 0 0 5095.84 4810.18 81.26 o 18 0 0 27.20 13.90 9.87 o 20 0 0 374.26 311.30 32.78 o 22 0 0 2359.97 2049.63 71.20 o 24 0 0 793.60 856.48 54.96 o 26 0 0 385.58 353.13 39.37 o 28 0 0 148.45 200.92 32.78 o 30 0 0 0.06 33.41 22.33 o 32 0 0 144.51 243.45 50.53 o 34 0 0 693.99 850.19 89.87 o 36 0 0 564.87 675.04 84.00 o 1 1 0 11289.50 12584.03 102.92 o 3 1 0 867.41 933.82 14.43 o 5 1 0 26969.05 28221.86 222.21 o 7 1 0 6219.39 6068.82 58.62 o 9 1 0 6376.25 6738.27 65.78 o 11 1 0 93.27 104.80 8.37 o 13 1 0 25996.90 29609.36 243.38 o 15 1 0 3705.14 3680.17 47.61 o 17 1 0 669.45 756.41 21.80 o 19 1 0 1272.60 1264.26 32.39 o 21 1 0 1748.03 1598.29 43.23 o 23 1 0 12449.86 11141.01 184.65 o 25 1 0 1692.06 1514.58 46.12 o 27 1 0 1574.62 1353.71 46.57 o 29 1 0 138.83 172.58 24.59 o 31 1 0 0.04 41.20 18.95 o 33 1 0 43.11 36.55 25.93 o 35 1 0 201.38 279.74 45.90 o 37 1 0 1.76 7.14 57.11 o 0 2 0 0.77 0.09 6.43 o 2 2 0 57.25 146.87 10.81 o 4 2 0 9556.52 9418.49 87.58 o 6 2 0 556.83 630.96 16.56 o 8 2 0 1404.98 1315.45 24.14 o 10 2 0 25515.11 30138.04 248.35 o 12 2 0 7896.38 8010.41 83.39 o 14 2 0 3809.97 3662.27 49.64 o 16 2 0 721.80 736.67 26.10 o 18 2 0 1675.85 1605.84 37.74 o 20 2 0 57.70 77.60 13.48 o 22 2 0 26.10 41.56 13.39 o 24 2 0 49.00 89.99 17.31 o 26 2 0 43.21 51.81 17.38 o 28 2 0 64.22 92.43 23.53 o 30 2 0 9.12 57.32 23.56 o 32 2 0 55.92 85.35 24.57 o 34 2 0 37.43 52.67 31.34 o 36 2 0 3.35 33.49 45.03 o 1 3 0 81.95 76.06 8.85 o 3 3 0 291.92 277.26 14.40 o 5 3 0 126.62 150.56 11.55 o 7 3 0 755.47 805.51 21.39 o 9 3 0 221.39 262.32 15.80 o 11 3 0 2.82 11.90 7.65 o 13 3 0 15.15 30.48 9.11 o 15 3 0 271.77 260.58 19.25 o 17 3 0 1889.77 1651.19 57.54 o 19 3 0 515.07 466.15 29.38 o 21 3 0 16.83 30.72 13.17 o 23 3 0 0.59 -0.72 12.17 o 25 3 0 116.33 119.23 24.40 o 27 3 0 43.13 50.17 20.66 o 29 3 0 8.36 66.51 21.77 o 31 3 0 63.62 93.80 25.58 o 33 3 0 136.67 265.59 40.08 o 35 3 0 0.24 69.73 56.01 o 0 4 0 839.23 785.04 33.93 o 2 4 0 240.51 255.57 17.27 o 4 4 0 274.38 374.07 19.21 o 6 4 0 17.19 9.41 8.53 o 8 4 0 19.35 29.97 11.57 o 10 4 0 696.28 665.25 28.80 o 12 4 0 31.03 47.48 15.58 o 14 4 0 4131.60 3855.38 73.32 o 16 4 0 2719.15 2392.12 57.40 o 18 4 0 218.48 273.98 25.18 o 20 4 0 4.80 16.41 13.31 o 22 4 0 28.64 52.90 16.23 o 24 4 0 2.25 35.65 17.84 o 26 4 0 1.00 36.77 19.97 o 28 4 0 2.04 43.83 24.16 o 30 4 0 14.58 40.58 27.95 o 32 4 0 97.80 165.55 50.43 o 1 5 0 8.23 -11.67 14.32 o 3 5 0 428.68 478.68 32.68 o 5 5 0 284.80 253.24 25.60 o 7 5 0 17.29 15.05 14.47 o 9 5 0 493.90 444.85 34.02 o 11 5 0 991.64 967.51 59.30 o 13 5 0 432.48 464.66 40.44 o 15 5 0 334.95 390.02 33.82 o 17 5 0 2.17 38.81 19.67 o 19 5 0 441.87 418.71 36.08 o 21 5 0 1.47 30.59 20.53 o 23 5 0 15.22 60.98 25.02 o 25 5 0 0.22 23.17 23.56 o 27 5 0 131.54 178.18 38.29 o 0 6 0 17.44 27.61 32.67 o 2 6 0 215.28 191.59 32.02 o 4 6 0 34.76 23.75 20.63 o 6 6 0 3.92 34.15 18.73 o 8 6 0 440.26 484.99 50.88 o 10 6 0 934.86 781.99 53.81 o 12 6 0 9.99 30.82 18.82 o 14 6 0 112.33 122.20 26.73 o 16 6 0 10.42 63.50 22.18 o 18 6 0 9.42 61.63 27.11 o 20 6 0 38.80 0.63 22.80 o 22 6 0 60.10 68.59 27.31 o 24 6 0 29.01 84.65 38.17 o 1 7 0 16.25 75.01 25.38 o 3 7 0 168.53 145.34 29.65 o 5 7 0 271.82 231.47 37.24 o 7 7 0 120.95 121.70 29.74 o 9 7 0 58.90 118.23 48.42 o 11 7 0 25.37 28.93 28.51 o 13 7 0 28.01 29.84 31.82 o 15 7 0 21.19 -17.16 77.97 o -37 1 1 210.26 243.80 82.91 o -35 1 1 113.83 214.62 43.19 o -33 1 1 1.95 58.75 28.45 o -31 1 1 14.46 7.21 20.31 o -29 1 1 49.91 75.17 18.70 o -27 1 1 124.46 164.73 20.02 o -25 1 1 1806.83 1717.76 49.09 o -23 1 1 2313.56 2084.35 52.46 o -21 1 1 129.88 146.07 16.11 o -19 1 1 143.30 129.10 14.57 o -17 1 1 59.34 23.50 7.87 o -15 1 1 225.24 199.96 14.10 o -13 1 1 13278.43 14302.84 128.77 o -11 1 1 1690.29 1775.65 29.94 o -9 1 1 18994.79 20317.98 168.40 o -7 1 1 2271.93 2464.08 30.50 o -5 1 1 7203.19 7804.33 69.82 o -3 1 1 538.07 495.66 10.40 o -1 1 1 127630.19 132762.20 1000.92 o 1 1 1 3398.38 3452.26 36.07 o 3 1 1 3791.26 3843.88 40.35 o 5 1 1 2.57 7.38 4.22 o 7 1 1 711.77 683.22 17.99 o 9 1 1 2082.10 1876.74 26.39 o 11 1 1 104.76 102.65 8.18 o 13 1 1 13334.05 14746.50 131.65 o 15 1 1 644.33 782.02 19.02 o 17 1 1 346.88 414.01 20.63 o 19 1 1 349.07 354.64 24.29 o 21 1 1 3497.97 3023.60 81.77 o 23 1 1 596.19 641.18 34.43 o 25 1 1 5025.24 4426.77 82.77 o 27 1 1 165.81 190.36 22.35 o 29 1 1 393.24 428.56 31.94 o 31 1 1 0.41 18.88 16.25 o 33 1 1 47.49 119.80 40.23 o 35 1 1 151.87 216.25 56.80 o 37 1 1 108.35 252.58 82.36 o -36 2 1 0.01 32.95 54.36 o -34 2 1 37.83 76.58 31.96 o -32 2 1 38.23 108.18 26.74 o -30 2 1 72.82 89.30 26.77 o -28 2 1 83.84 145.03 27.51 o -26 2 1 1326.22 1104.99 49.71 o -24 2 1 2607.41 2127.19 54.39 o -22 2 1 0.33 -2.48 10.21 o -20 2 1 505.02 484.23 25.83 o -18 2 1 0.14 17.38 9.88 o -16 2 1 430.62 450.74 19.38 o -14 2 1 87.50 85.42 10.27 o -12 2 1 1259.33 1391.96 27.53 o -10 2 1 10579.86 11356.69 107.31 o -8 2 1 88.26 126.54 9.72 o -6 2 1 238.74 316.53 12.84 o -4 2 1 153.60 130.71 9.13 o -2 2 1 8535.58 8655.66 81.23 o 0 2 1 19.37 8.16 4.93 o 2 2 1 8691.24 9397.78 86.60 o 4 2 1 1411.79 1541.35 24.49 o 6 2 1 304.64 280.27 12.58 o 8 2 1 1057.16 1211.03 22.78 o 10 2 1 1752.90 1891.51 35.87 o 12 2 1 741.64 867.59 21.32 o 14 2 1 2284.25 2356.77 37.55 o 16 2 1 1809.95 1674.25 37.01 o 18 2 1 506.40 481.02 25.78 o 20 2 1 1189.93 1087.44 34.89 o 22 2 1 372.64 349.20 43.22 o 24 2 1 58.33 48.74 17.75 o 26 2 1 85.01 121.53 21.08 o 28 2 1 0.02 1.89 18.55 o 30 2 1 282.39 303.22 38.19 o 32 2 1 52.58 103.82 29.73 o 34 2 1 0.28 31.33 23.58 o -35 3 1 3.40 52.71 51.61 o -33 3 1 0.80 49.19 26.16 o -31 3 1 6.52 65.89 24.06 o -29 3 1 3.01 46.79 21.04 o -27 3 1 87.42 165.25 27.93 o -25 3 1 33.30 116.69 24.37 o -23 3 1 782.64 695.46 45.52 o -21 3 1 342.18 317.42 26.04 o -19 3 1 409.00 405.98 27.32 o -17 3 1 2124.42 1896.96 43.01 o -15 3 1 1355.94 1266.29 30.38 o -13 3 1 93.40 143.77 12.97 o -11 3 1 1143.45 1270.96 34.04 o -9 3 1 313.54 349.24 17.05 o -7 3 1 5318.55 5625.23 71.89 o -5 3 1 315.83 362.06 16.26 o -3 3 1 10099.65 10975.26 106.45 o -1 3 1 13.01 17.40 6.99 o 1 3 1 391.79 386.61 16.01 o 3 3 1 4211.30 4440.27 54.61 o 5 3 1 733.14 678.02 19.92 o 7 3 1 1148.54 1025.07 23.75 o 9 3 1 271.75 259.43 14.92 o 11 3 1 727.89 770.72 22.86 o 13 3 1 4182.64 4156.00 57.18 o 15 3 1 2907.09 2796.37 57.42 o 17 3 1 300.01 358.22 26.04 o 19 3 1 1237.98 1162.40 38.42 o 21 3 1 0.09 16.52 12.15 o 23 3 1 54.20 88.62 17.05 o 25 3 1 494.48 470.26 37.30 o 27 3 1 1.68 38.12 19.57 o 29 3 1 95.48 123.54 27.67 o 31 3 1 361.11 461.98 46.26 o 33 3 1 2.29 23.31 34.16 o 35 3 1 169.67 277.30 102.95 o -32 4 1 58.70 70.83 39.21 o -30 4 1 23.27 84.09 32.11 o -28 4 1 113.66 83.73 31.05 o -26 4 1 0.00 38.88 25.43 o -24 4 1 5.37 25.07 19.44 o -22 4 1 11.08 17.96 16.17 o -20 4 1 1586.45 1417.22 47.34 o -18 4 1 5.60 21.30 13.14 o -16 4 1 2813.36 2364.16 57.12 o -14 4 1 1843.11 1723.09 42.19 o -12 4 1 106.54 99.34 14.72 o -10 4 1 1668.75 1477.32 38.16 o -8 4 1 1484.16 1357.92 31.51 o -6 4 1 637.33 624.93 22.83 o -4 4 1 0.73 0.76 7.49 o -2 4 1 270.45 341.07 18.05 o 0 4 1 46.64 87.14 10.76 o 2 4 1 631.28 656.04 22.85 o 4 4 1 164.74 166.83 13.92 o 6 4 1 738.76 798.08 40.59 o 8 4 1 1628.68 1512.65 37.00 o 10 4 1 5.59 21.00 10.43 o 12 4 1 503.40 556.31 27.38 o 14 4 1 2749.70 2384.77 56.28 o 16 4 1 2580.67 2303.19 56.42 o 18 4 1 523.76 524.25 33.01 o 20 4 1 399.35 392.06 29.92 o 22 4 1 26.49 23.27 14.90 o 24 4 1 21.89 34.90 18.31 o 26 4 1 36.14 77.56 38.60 o 28 4 1 0.43 10.30 26.31 o 30 4 1 13.46 43.51 23.18 o 32 4 1 46.25 66.10 40.86 o -29 5 1 0.62 -43.93 43.93 o -27 5 1 117.59 269.38 43.72 o -25 5 1 0.56 88.17 28.53 o -23 5 1 6.77 27.76 22.43 o -21 5 1 100.43 101.56 26.66 o -19 5 1 0.76 6.51 15.95 o -17 5 1 41.40 74.33 18.92 o -15 5 1 7.72 28.19 16.55 o -13 5 1 248.52 260.36 30.81 o -11 5 1 1323.24 1254.78 50.45 o -9 5 1 819.60 755.25 37.52 o -7 5 1 576.42 604.81 33.19 o -5 5 1 461.31 388.04 30.57 o -3 5 1 16.62 45.86 15.39 o -1 5 1 37.87 39.97 16.76 o 1 5 1 52.01 53.53 15.05 o 3 5 1 330.04 345.76 28.95 o 5 5 1 2.05 -9.81 17.78 o 7 5 1 3012.99 2746.26 75.25 o 9 5 1 1654.72 1559.78 51.10 o 11 5 1 543.72 513.65 39.94 o 13 5 1 1455.80 1467.32 58.62 o 15 5 1 342.49 369.77 37.31 o 17 5 1 712.53 616.33 47.68 o 19 5 1 113.67 117.55 25.76 o 21 5 1 348.17 343.78 53.11 o 23 5 1 164.54 210.97 36.73 o 25 5 1 22.76 29.87 46.25 o 27 5 1 63.13 109.88 45.02 o -24 6 1 2.36 99.38 66.44 o -22 6 1 0.05 41.05 58.48 o -20 6 1 154.77 131.68 33.39 o -18 6 1 138.08 202.61 35.59 o -16 6 1 13.34 31.20 21.50 o -14 6 1 0.25 -2.22 21.88 o -12 6 1 3.49 -13.94 23.75 o -10 6 1 106.64 129.83 26.57 o -8 6 1 60.25 60.75 22.66 o -6 6 1 636.13 540.16 45.45 o -4 6 1 330.44 362.78 38.04 o -2 6 1 304.06 319.74 35.37 o 0 6 1 68.72 66.24 28.93 o 2 6 1 7.21 38.88 19.43 o 4 6 1 154.12 153.99 28.27 o 6 6 1 143.57 139.72 26.85 o 8 6 1 7.64 14.74 20.61 o 10 6 1 115.52 173.92 24.80 o 12 6 1 55.75 51.91 21.28 o 14 6 1 35.97 66.55 22.53 o 16 6 1 1.20 31.75 18.53 o 18 6 1 29.36 57.00 22.36 o 20 6 1 47.28 115.80 31.43 o 22 6 1 1.56 30.71 28.83 o 24 6 1 52.01 59.14 67.26 o -15 7 1 9.86 -33.49 51.07 o -13 7 1 10.48 56.02 29.86 o -11 7 1 59.10 20.32 32.10 o -9 7 1 0.62 48.69 24.80 o -7 7 1 21.99 17.53 23.72 o -5 7 1 6.39 37.75 23.20 o -3 7 1 41.18 84.68 24.42 o -1 7 1 240.39 297.67 42.34 o 1 7 1 180.94 178.16 32.14 o 3 7 1 138.52 143.27 30.67 o 5 7 1 5.08 87.21 32.10 o 7 7 1 56.57 58.56 25.17 o 9 7 1 90.68 79.86 31.90 o 11 7 1 0.12 18.50 39.51 o 13 7 1 0.11 -6.98 33.75 o 15 7 1 2.56 103.56 43.96 o -36 0 2 85.76 158.23 46.65 o -34 0 2 37.39 22.57 33.38 o -32 0 2 154.09 117.41 56.83 o -30 0 2 19.65 -19.60 22.27 o -28 0 2 91.79 155.63 37.43 o -26 0 2 2134.40 1828.94 70.91 o -24 0 2 2173.19 1887.96 70.91 o -22 0 2 3314.18 3103.51 87.90 o -20 0 2 1564.75 1503.80 67.65 o -18 0 2 804.09 921.67 35.11 o -16 0 2 2105.44 2006.56 47.38 o -14 0 2 318.13 338.03 20.66 o -12 0 2 9581.13 9921.94 131.19 o -10 0 2 3683.54 3860.79 61.46 o -8 0 2 1327.52 1259.46 28.47 o -6 0 2 442.40 467.40 20.61 o -4 0 2 1216.48 1429.09 23.85 o -2 0 2 20150.65 20162.26 454.59 o 0 0 2 193.95 101.42 17.38 o 2 0 2 14057.27 14352.88 160.92 o 4 0 2 1562.50 1957.53 37.15 o 6 0 2 105.23 130.95 8.47 o 8 0 2 691.37 634.16 18.02 o 10 0 2 258.91 299.00 14.75 o 12 0 2 21197.96 21842.50 257.06 o 14 0 2 3264.62 3491.17 81.87 o 16 0 2 2687.38 2789.47 54.97 o 18 0 2 104.64 140.76 23.20 o 20 0 2 347.53 347.96 34.06 o 22 0 2 6941.46 6367.40 165.26 o 24 0 2 11273.50 10069.82 194.83 o 26 0 2 721.22 652.87 51.47 o 28 0 2 19.54 31.65 21.62 o 30 0 2 793.95 705.94 57.79 o 32 0 2 1.42 24.53 23.38 o 34 0 2 85.97 111.94 38.62 o 36 0 2 21.21 116.06 41.50 o -37 1 2 5.28 -17.02 57.65 o -35 1 2 284.72 423.02 56.41 o -33 1 2 26.78 60.40 24.34 o -31 1 2 67.55 117.73 40.90 o -29 1 2 92.46 129.47 21.59 o -27 1 2 1208.99 1115.87 59.64 o -25 1 2 1927.84 1747.00 49.07 o -23 1 2 2645.06 2298.27 54.64 o -21 1 2 11.94 9.18 10.51 o -19 1 2 49.48 49.87 11.39 o -17 1 2 102.90 111.78 11.33 o -15 1 2 18.13 47.13 8.40 o -13 1 2 555.01 497.68 22.93 o -11 1 2 1978.11 2658.21 50.72 o -9 1 2 1694.06 1692.33 25.68 o -7 1 2 25474.13 27300.08 231.88 o -5 1 2 686.25 688.13 15.50 o -3 1 2 49384.13 52299.52 400.32 o -1 1 2 3631.26 3880.89 37.51 o 1 1 2 51389.04 54622.92 445.76 o 3 1 2 638.86 657.97 13.56 o 5 1 2 2664.61 2590.86 37.72 o 7 1 2 1411.10 1478.02 21.54 o 9 1 2 5377.43 5315.81 58.49 o 11 1 2 269.43 459.92 24.96 o 13 1 2 482.28 486.69 19.63 o 15 1 2 526.86 503.69 20.94 o 17 1 2 322.68 329.44 19.05 o 19 1 2 245.69 278.30 18.86 o 21 1 2 154.72 115.04 17.64 o 23 1 2 19.03 59.75 17.66 o 25 1 2 2.06 12.34 12.79 o 27 1 2 184.42 187.21 21.67 o 29 1 2 302.51 341.20 33.88 o 31 1 2 53.36 100.05 24.13 o 33 1 2 0.69 25.52 22.67 o 35 1 2 69.82 99.95 32.96 o 37 1 2 9.88 78.52 68.09 o -36 2 2 10.41 125.19 60.40 o -34 2 2 4.48 20.70 25.66 o -32 2 2 9.28 71.29 27.51 o -30 2 2 38.15 59.97 22.91 o -28 2 2 9.87 14.27 18.47 o -26 2 2 426.41 433.48 35.26 o -24 2 2 46.85 56.79 15.41 o -22 2 2 24.72 36.25 12.58 o -20 2 2 18.93 43.15 11.35 o -18 2 2 59.62 97.10 13.45 o -16 2 2 1131.12 1220.39 27.85 o -14 2 2 44.71 87.60 10.17 o -12 2 2 7448.55 7840.72 82.68 o -10 2 2 2.58 10.65 6.80 o -8 2 2 1747.46 1611.44 27.29 o -6 2 2 731.87 780.56 17.77 o -4 2 2 11690.25 12512.59 111.36 o -2 2 2 509.75 563.54 14.28 o 0 2 2 16968.56 17691.62 159.00 o 2 2 2 20108.10 20817.20 172.43 o 4 2 2 211.46 253.51 11.34 o 6 2 2 1914.81 1954.73 28.91 o 8 2 2 698.61 798.98 20.62 o 10 2 2 131.59 152.20 10.91 o 12 2 2 3684.00 3537.01 52.18 o 14 2 2 2133.65 2130.38 35.02 o 16 2 2 143.35 111.94 13.59 o 18 2 2 24.92 21.07 10.27 o 20 2 2 0.30 1.56 9.76 o 22 2 2 132.41 117.65 17.15 o 24 2 2 4051.58 3348.01 78.65 o 26 2 2 499.21 470.46 36.53 o 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