#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:48:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218068.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_2218068_Fobs loop_ _publ_author_name 'Ali, Hapipah M.' 'Mohamed Mustafa, M. I.' 'Rizal, M. Razali' 'Ng, Seik Weng' _publ_section_title ; 2-[2-(1H-indol-3-yl)ethyliminiomethyl]-4-nitrophenolate ; _journal_coeditor_code BV2090 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o913 _journal_volume 64 _journal_year 2008 _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 95.712 _cell_angle_gamma 90.000 _cell_length_a 14.5990 _cell_length_b 9.5027 _cell_length_c 21.5373 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bv2090Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.59 _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 2 0 0 23456.50 20586.72 394.70 o 4 0 0 257.23 331.84 8.30 o 6 0 0 2922.27 3401.05 49.06 o 8 0 0 504.67 564.49 18.59 o 10 0 0 41.59 16.17 11.73 o 12 0 0 2555.49 2426.40 85.66 o 3 1 0 415.44 491.27 8.61 o 5 1 0 0.53 3.97 2.84 o 7 1 0 4439.54 4688.08 67.88 o 9 1 0 0.01 4.03 5.02 o 11 1 0 1387.30 1409.89 32.00 o 13 1 0 2997.34 2807.07 93.48 o 0 2 0 2544.36 2325.64 47.93 o 2 2 0 12175.00 12080.47 165.36 o 4 2 0 3476.54 3326.16 47.75 o 6 2 0 1021.87 1021.43 16.12 o 8 2 0 3576.76 4064.42 59.17 o 10 2 0 16.86 11.81 5.60 o 12 2 0 1490.03 1458.18 58.29 o 14 2 0 33.38 28.26 18.84 o 1 3 0 636.44 776.63 14.54 o 3 3 0 534.77 495.15 11.74 o 5 3 0 46.46 56.39 6.13 o 7 3 0 133.27 107.34 12.06 o 9 3 0 337.53 364.30 11.28 o 11 3 0 2698.50 2714.85 59.20 o 13 3 0 23.71 33.06 16.71 o 15 3 0 555.80 492.28 38.03 o 17 3 0 37.95 20.26 21.86 o 0 4 0 3148.88 3444.14 72.31 o 2 4 0 208.01 149.23 6.83 o 4 4 0 302.01 278.66 21.15 o 6 4 0 7851.15 7752.10 205.27 o 8 4 0 934.02 1168.32 44.96 o 10 4 0 146.92 100.23 18.84 o 12 4 0 1736.60 1603.56 62.20 o 14 4 0 437.48 477.89 36.08 o 16 4 0 94.08 86.73 23.28 o 1 5 0 639.34 627.85 17.16 o 3 5 0 249.97 153.85 11.73 o 5 5 0 3427.57 3493.95 57.96 o 7 5 0 2395.10 2512.59 78.73 o 9 5 0 31.36 29.68 14.93 o 11 5 0 7.97 -11.73 14.93 o 13 5 0 564.56 624.68 38.03 o 15 5 0 92.46 66.82 22.93 o 17 5 0 10.02 0.89 21.50 o 0 6 0 1151.12 1272.82 50.65 o 2 6 0 0.57 4.17 6.45 o 4 6 0 297.58 299.89 13.41 o 6 6 0 10.19 14.57 14.22 o 8 6 0 100.30 138.09 19.02 o 10 6 0 33.92 30.21 15.64 o 12 6 0 25.57 17.77 17.77 o 14 6 0 172.28 154.44 26.30 o 16 6 0 0.11 -4.98 19.90 o 1 7 0 280.57 245.95 16.62 o 3 7 0 272.29 273.96 15.68 o 5 7 0 1767.22 1739.12 42.08 o 7 7 0 91.35 75.18 18.48 o 9 7 0 214.55 235.83 25.24 o 11 7 0 300.21 287.55 29.15 o 13 7 0 549.36 523.38 39.63 o 15 7 0 22.99 38.74 22.57 o 0 8 0 59.34 89.39 19.02 o 2 8 0 101.63 153.15 18.13 o 4 8 0 315.83 363.97 31.63 o 6 8 0 271.49 239.03 26.66 o 8 8 0 150.07 155.50 22.75 o 10 8 0 38.42 40.52 19.37 o 12 8 0 801.74 861.23 49.41 o 14 8 0 53.40 57.40 23.81 o 1 9 0 0.86 2.40 11.12 o 3 9 0 189.61 218.83 20.44 o 5 9 0 368.44 356.86 32.17 o 7 9 0 267.83 256.98 29.50 o 9 9 0 342.55 365.75 32.88 o 11 9 0 783.38 715.85 46.56 o 0 10 0 849.76 825.33 49.23 o 2 10 0 11.54 34.86 13.93 o 4 10 0 37.19 29.21 14.52 o 6 10 0 209.56 215.72 21.60 o 8 10 0 177.12 226.59 30.39 o 10 10 0 66.56 71.80 22.04 o 1 11 0 127.31 135.73 19.09 o 3 11 0 4.36 -3.60 14.31 o 5 11 0 50.16 69.38 17.38 o 7 11 0 181.56 211.52 24.88 o 0 12 0 44.72 43.90 24.88 o 2 12 0 84.14 89.51 19.22 o 4 12 0 141.16 126.70 20.66 o -13 1 1 5.34 -2.88 10.32 o -11 1 1 1660.68 1501.59 33.22 o -9 1 1 540.08 658.14 17.98 o -7 1 1 20.48 24.95 5.13 o -5 1 1 6721.34 6629.19 68.02 o -3 1 1 3854.19 3931.98 44.28 o -1 1 1 1288.33 1113.76 32.52 o 3 1 1 1126.72 1026.79 16.51 o 5 1 1 2749.72 2866.41 31.53 o 7 1 1 1533.03 1564.11 28.45 o 9 1 1 1406.28 1433.21 95.17 o 11 1 1 524.07 528.54 33.94 o 13 1 1 6008.25 5331.57 156.21 o -14 2 1 446.79 407.87 33.59 o -12 2 1 11766.22 10944.20 198.07 o -10 2 1 596.58 658.48 16.23 o -8 2 1 871.25 939.67 18.23 o -6 2 1 1222.07 1397.02 20.62 o -4 2 1 330.77 343.91 7.53 o -2 2 1 18280.57 18547.79 253.75 o 0 2 1 589.34 821.92 15.90 o 2 2 1 25114.00 25178.19 391.28 o 4 2 1 3519.60 3638.32 51.41 o 6 2 1 38.89 62.72 5.82 o 8 2 1 295.16 285.95 21.15 o 10 2 1 763.99 838.66 38.57 o 12 2 1 3950.65 3689.80 114.10 o 14 2 1 162.17 156.21 23.10 o 16 2 1 11.28 18.31 19.02 o -17 3 1 175.47 134.89 27.37 o -15 3 1 43.42 57.76 20.44 o -13 3 1 1855.70 1889.15 69.31 o -11 3 1 1270.49 1355.22 26.11 o -9 3 1 209.27 255.12 9.69 o -7 3 1 413.77 385.88 17.52 o -5 3 1 2552.33 2526.18 44.92 o -3 3 1 1446.64 1535.68 25.96 o -1 3 1 8493.05 9321.75 158.39 o 1 3 1 57944.26 59178.27 810.66 o 3 3 1 95.65 86.21 4.00 o 5 3 1 2064.64 2103.66 63.80 o 7 3 1 388.96 345.31 22.21 o 9 3 1 935.80 984.09 26.26 o 11 3 1 1000.07 963.07 28.52 o 13 3 1 120.22 116.76 22.39 o 15 3 1 24.16 7.82 19.37 o 17 3 1 3.87 14.40 20.08 o -16 4 1 18.23 8.53 19.90 o -14 4 1 12.10 17.95 17.95 o -12 4 1 1046.13 1065.07 47.98 o -10 4 1 270.24 265.07 12.22 o -8 4 1 645.47 645.30 16.88 o -6 4 1 283.79 285.24 24.17 o -4 4 1 112.70 77.82 9.18 o -2 4 1 3648.41 3539.24 61.55 o 0 4 1 3819.92 3907.69 57.33 o 2 4 1 210.96 197.86 8.62 o 4 4 1 31.98 29.15 10.84 o 6 4 1 1624.11 1755.51 57.40 o 8 4 1 756.54 807.02 36.61 o 10 4 1 3.24 15.46 14.40 o 12 4 1 715.79 704.83 40.16 o 14 4 1 290.34 327.71 31.81 o 16 4 1 703.74 690.26 45.67 o -17 5 1 23.96 31.28 23.10 o -15 5 1 92.96 152.66 25.24 o -13 5 1 9.95 -0.36 16.53 o -11 5 1 156.93 185.54 22.93 o -9 5 1 407.83 432.03 29.50 o -7 5 1 73.90 70.02 6.20 o -5 5 1 1706.35 1866.94 63.80 o -3 5 1 365.60 330.02 22.21 o -1 5 1 621.79 609.89 14.48 o 1 5 1 59.17 65.77 7.86 o 3 5 1 308.34 361.79 13.61 o 5 5 1 32.60 30.57 12.08 o 7 5 1 2292.02 2128.54 69.84 o 9 5 1 784.73 755.66 38.21 o 11 5 1 271.11 283.82 27.19 o 13 5 1 5361.69 5048.11 152.13 o 15 5 1 67.68 59.18 23.28 o 17 5 1 6.92 -6.93 21.86 o -16 6 1 12.81 31.46 22.39 o -14 6 1 202.37 226.24 28.08 o -12 6 1 148.52 147.33 23.10 o -10 6 1 833.29 800.62 41.23 o -8 6 1 31.95 33.59 14.22 o -6 6 1 853.25 849.99 18.22 o -4 6 1 120.64 147.87 10.63 o -2 6 1 90.82 100.25 8.25 o 0 6 1 3478.98 3590.05 78.54 o 2 6 1 120.49 133.82 11.20 o 4 6 1 255.20 264.70 25.24 o 6 6 1 2658.88 2901.44 96.15 o 8 6 1 499.02 457.80 30.21 o 10 6 1 20.20 -3.38 14.04 o 12 6 1 46.28 32.34 20.44 o 14 6 1 238.38 263.38 29.32 o 16 6 1 13.27 30.57 22.93 o -15 7 1 1.17 -24.35 19.02 o -13 7 1 47.50 68.07 21.50 o -11 7 1 164.18 224.28 26.30 o -9 7 1 132.47 119.07 20.44 o -7 7 1 3075.06 3135.67 104.50 o -5 7 1 238.40 252.73 13.35 o -3 7 1 93.31 87.87 19.10 o -1 7 1 869.24 903.26 31.35 o 1 7 1 338.53 353.06 20.76 o 3 7 1 7.44 20.25 8.19 o 5 7 1 205.82 233.11 12.44 o 7 7 1 2732.00 2792.32 96.50 o 9 7 1 50.12 40.34 17.77 o 11 7 1 44.79 28.97 19.37 o 13 7 1 0.22 15.64 19.37 o 15 7 1 10.30 6.22 18.84 o -14 8 1 71.42 70.02 24.17 o -12 8 1 466.84 460.29 37.68 o -10 8 1 26.35 33.23 18.13 o -8 8 1 33.79 32.34 16.17 o -6 8 1 429.32 442.52 32.88 o -4 8 1 161.32 123.80 15.79 o -2 8 1 2.38 -15.69 10.46 o 0 8 1 895.14 927.05 33.18 o 2 8 1 149.24 130.35 19.10 o 4 8 1 46.51 54.38 17.24 o 6 8 1 525.94 475.58 36.61 o 8 8 1 1.07 -1.42 14.40 o 10 8 1 17.44 23.99 17.42 o 12 8 1 27.63 79.26 22.75 o 14 8 1 25.19 14.75 21.33 o -11 9 1 26.86 42.12 20.97 o -9 9 1 431.43 479.13 36.61 o -7 9 1 132.76 145.91 24.17 o -5 9 1 171.45 218.18 20.42 o -3 9 1 186.80 156.70 16.99 o -1 9 1 31.19 28.82 12.88 o 1 9 1 596.90 620.12 29.41 o 3 9 1 32.06 10.88 12.11 o 5 9 1 24.07 34.48 19.02 o 7 9 1 105.71 104.32 22.04 o 9 9 1 284.44 326.83 32.17 o 11 9 1 325.18 303.72 31.81 o -10 10 1 1.29 36.61 20.79 o -8 10 1 3.91 1.78 18.66 o -6 10 1 61.85 55.20 21.33 o -4 10 1 578.29 543.40 59.45 o -2 10 1 79.17 78.07 15.85 o 0 10 1 136.44 129.60 18.14 o 2 10 1 1114.25 1170.40 42.53 o 4 10 1 29.30 38.75 15.03 o 6 10 1 365.64 304.25 31.99 o 8 10 1 0.03 6.22 19.37 o 10 10 1 6.81 8.00 20.62 o -7 11 1 7.30 -0.35 15.53 o -5 11 1 3.37 -3.16 14.30 o -3 11 1 274.47 272.41 23.13 o -1 11 1 183.00 147.85 19.90 o 1 11 1 139.96 134.64 19.17 o 3 11 1 36.32 26.37 15.71 o 5 11 1 1230.10 1234.55 47.55 o 7 11 1 120.64 128.00 49.41 o -4 12 1 45.03 72.59 19.04 o -2 12 1 22.33 17.95 18.93 o 0 12 1 1.78 5.97 16.33 o 2 12 1 26.28 44.15 16.77 o 4 12 1 58.23 36.93 39.19 o -14 0 2 1173.28 1186.10 54.20 o -12 0 2 1028.56 1260.21 54.20 o -10 0 2 1758.38 1943.89 69.13 o -8 0 2 520.51 634.63 29.86 o -6 0 2 3157.77 3084.02 52.81 o -4 0 2 12565.56 12356.02 192.59 o -2 0 2 624.37 439.14 13.86 o 0 0 2 12963.46 -0.83 0.56 o 2 0 2 18731.87 20767.96 374.09 o 4 0 2 11529.07 11956.25 180.79 o 6 0 2 617.66 600.03 15.52 o 8 0 2 918.43 1087.96 29.72 o 10 0 2 148.94 131.87 19.90 o -15 1 2 168.66 158.96 15.83 o -13 1 2 3463.13 3152.42 76.42 o -11 1 2 2389.42 2285.71 45.34 o -9 1 2 302.82 313.67 13.06 o -7 1 2 2012.52 2586.20 31.56 o -5 1 2 12437.85 13135.97 143.70 o -3 1 2 882.95 828.87 12.60 o -1 1 2 31706.50 30614.78 1215.40 o 1 1 2 4487.91 4260.94 67.51 o 3 1 2 2702.68 2436.35 40.14 o 5 1 2 600.18 550.71 10.61 o 7 1 2 1903.59 1901.18 42.98 o 9 1 2 831.13 901.89 26.49 o 11 1 2 4.30 -4.62 14.57 o 13 1 2 282.57 307.63 29.50 o -14 2 2 1958.57 1866.45 51.28 o -12 2 2 481.27 514.24 21.43 o -10 2 2 64.58 79.11 8.55 o -8 2 2 35.28 55.47 5.68 o -6 2 2 2664.12 2750.37 36.59 o -4 2 2 3404.98 3516.93 51.43 o -2 2 2 6322.28 7088.95 98.15 o 0 2 2 691.30 488.83 12.59 o 2 2 2 2702.99 2541.54 43.77 o 4 2 2 5786.05 5296.55 74.86 o 6 2 2 5989.30 6236.35 121.26 o 8 2 2 1162.68 1003.09 44.07 o 10 2 2 171.48 246.08 15.36 o 12 2 2 16.32 24.53 17.24 o 14 2 2 14.86 -6.75 17.59 o 16 2 2 0.33 -23.81 19.73 o -15 3 2 2.48 -5.86 17.24 o -13 3 2 1171.46 1148.77 29.29 o -11 3 2 21.83 20.01 6.77 o -9 3 2 1244.71 1333.77 24.25 o -7 3 2 413.63 486.32 16.40 o -5 3 2 50.86 83.50 9.84 o -3 3 2 9.72 23.49 4.15 o -1 3 2 16194.17 16602.99 260.21 o 1 3 2 106751.67 109568.51 1710.22 o 3 3 2 3021.88 3032.60 63.52 o 5 3 2 2198.85 2455.37 72.86 o 7 3 2 1368.68 1644.33 35.76 o 9 3 2 3.83 -2.91 9.42 o 11 3 2 2.84 2.03 12.44 o 13 3 2 0.07 -23.46 16.17 o 15 3 2 273.90 307.28 31.81 o 17 3 2 135.75 146.97 29.50 o -16 4 2 36.84 42.30 20.62 o -14 4 2 21.61 26.66 17.59 o -12 4 2 1976.76 1838.00 74.32 o -10 4 2 651.81 737.50 20.46 o -8 4 2 317.25 289.42 16.78 o -6 4 2 4993.02 4932.59 100.45 o -4 4 2 5376.52 4996.85 83.40 o -2 4 2 3040.29 3038.56 53.68 o 0 4 2 343.12 269.61 10.48 o 2 4 2 1.51 10.74 5.01 o 4 4 2 1800.99 1990.10 66.11 o 6 4 2 671.34 634.10 30.03 o 8 4 2 8.80 35.19 14.57 o 10 4 2 3610.66 3321.75 103.25 o 12 4 2 1335.11 1405.05 58.65 o 14 4 2 426.00 550.22 39.99 o 16 4 2 0.98 30.92 21.15 o -17 5 2 380.62 455.14 39.10 o -15 5 2 143.24 121.56 23.28 o -13 5 2 757.80 801.51 42.47 o -11 5 2 448.49 418.09 23.01 o -9 5 2 150.94 136.03 8.58 o -7 5 2 131.66 160.77 11.67 o -5 5 2 731.48 578.03 64.51 o -3 5 2 853.68 763.44 24.46 o -1 5 2 271.95 318.40 12.96 o 1 5 2 387.15 331.50 17.33 o 3 5 2 1355.40 1298.70 31.69 o 5 5 2 0.14 11.20 11.37 o 7 5 2 59.54 98.46 17.42 o 9 5 2 758.87 838.48 42.47 o 11 5 2 74.22 47.45 19.19 o 13 5 2 253.83 335.36 31.63 o 15 5 2 47.77 -23.99 18.13 o 17 5 2 2.17 9.95 22.93 o -16 6 2 84.43 38.92 23.99 o -14 6 2 97.56 98.10 22.39 o -12 6 2 11.06 20.97 16.17 o -10 6 2 292.48 320.07 25.77 o -8 6 2 316.44 344.91 13.85 o -6 6 2 2726.44 2771.67 59.51 o -4 6 2 133.02 151.77 18.13 o -2 6 2 2625.25 2772.11 51.34 o 0 6 2 16.36 13.31 9.08 o 2 6 2 628.64 702.06 22.71 o 4 6 2 325.51 328.16 13.62 o 6 6 2 1248.14 1419.97 58.11 o 8 6 2 5.01 15.11 14.75 o 10 6 2 267.94 307.99 28.79 o 12 6 2 1355.87 1257.72 58.47 o 14 6 2 57.72 44.25 22.04 o 16 6 2 176.37 145.73 29.50 o -15 7 2 5.65 17.42 19.73 o -13 7 2 698.38 670.36 42.30 o -11 7 2 653.96 605.31 38.03 o -9 7 2 291.84 269.78 25.24 o -7 7 2 161.56 148.72 9.92 o -5 7 2 86.84 72.31 9.07 o -3 7 2 546.51 518.97 35.90 o -1 7 2 76.38 100.19 12.88 o 1 7 2 11.35 9.87 12.08 o 3 7 2 107.66 96.51 10.06 o 5 7 2 163.28 164.03 21.68 o 7 7 2 0.07 10.84 15.11 o 9 7 2 93.03 53.85 19.37 o 11 7 2 36.27 28.97 19.37 o 13 7 2 390.79 425.81 37.14 o 15 7 2 105.68 110.36 26.84 o -14 8 2 116.04 104.32 26.30 o -12 8 2 220.12 291.46 29.86 o -10 8 2 789.42 937.29 47.45 o -8 8 2 77.11 47.63 17.06 o -6 8 2 966.98 986.87 49.05 o -4 8 2 359.60 309.69 35.54 o -2 8 2 647.38 717.95 29.57 o 0 8 2 210.57 183.35 16.38 o 2 8 2 207.67 212.20 17.95 o 4 8 2 300.27 248.10 26.66 o 6 8 2 718.95 676.04 41.05 o 10 8 2 65.62 73.58 21.68 o 12 8 2 102.32 112.85 23.99 o 14 8 2 101.82 60.42 25.24 o -11 9 2 2.57 -0.36 17.59 o -9 9 2 1.29 3.73 14.93 o -7 9 2 9.14 25.24 16.53 o -5 9 2 1100.30 1153.00 40.59 o -3 9 2 3.39 -1.76 11.87 o -1 9 2 83.88 91.88 26.48 o 1 9 2 0.04 -4.84 11.43 o 3 9 2 0.25 8.18 29.23 o 5 9 2 5.16 1.07 16.88 o 7 9 2 132.42 131.51 25.06 o 9 9 2 43.78 60.60 21.68 o 11 9 2 404.84 472.02 39.81 o -10 10 2 30.00 14.04 19.19 o -8 10 2 0.20 -1.42 17.42 o -6 10 2 68.46 63.57 16.14 o -4 10 2 14.11 0.40 12.93 o -2 10 2 224.71 241.29 20.78 o 0 10 2 263.52 261.65 22.84 o 2 10 2 15.74 26.17 14.51 o 4 10 2 7.56 -0.10 13.74 o 6 10 2 6.75 12.62 19.02 o 8 10 2 496.74 498.50 41.05 o 10 10 2 4.54 60.25 23.64 o -7 11 2 114.18 151.22 37.68 o -5 11 2 22.53 19.16 14.90 o -3 11 2 116.62 134.21 19.15 o -1 11 2 386.82 351.14 25.45 o 1 11 2 94.31 79.27 16.90 o 3 11 2 0.03 2.67 14.33 o 5 11 2 57.47 44.39 17.32 o 7 11 2 130.28 114.67 29.23 o -4 12 2 10.52 -1.67 15.36 o -2 12 2 33.87 8.05 17.42 o 0 12 2 30.36 21.33 15.68 o 2 12 2 12.16 12.32 15.75 o 4 12 2 0.58 -9.36 15.94 o -15 1 3 48.03 54.07 12.85 o -13 1 3 4502.86 4450.82 102.14 o -11 1 3 2958.60 2794.94 67.07 o -9 1 3 1368.97 1494.63 31.10 o -7 1 3 1723.68 2370.06 29.25 o -5 1 3 650.51 700.30 12.95 o -3 1 3 415.47 455.74 7.90 o -1 1 3 26297.27 25342.77 387.43 o 1 1 3 14583.00 14136.75 267.21 o 3 1 3 8098.94 8774.37 129.45 o 5 1 3 13069.82 13324.07 157.42 o 7 1 3 30.10 14.98 8.97 o 9 1 3 1312.51 1321.83 34.90 o 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