#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/34/2213450.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_2213450_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Mayekar, Anil N.' 'Narayana, B.' 'Sarojini, B. K.' 'Bolte, Michael' _publ_section_title ; (2E)-1-(2,4-Dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one ; _journal_coeditor_code LH2349 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2200 _journal_page_last o2201 _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 96.946 _cell_angle_gamma 90.000 _cell_length_a 7.6843 _cell_length_b 15.9464 _cell_length_c 26.8510 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8005 _[local]_cod_data_source_file lh2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat78 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 649.13 _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 48367.27 53651.77 713.21 o 4 0 0 21004.35 20804.12 488.96 o 6 0 0 54.09 61.42 9.05 o 8 0 0 3321.72 3366.97 32.68 o 3 1 0 117.92 132.84 5.37 o 5 1 0 0.21 -3.64 5.87 o 7 1 0 76.21 65.34 8.16 o 9 1 0 55.60 65.46 10.89 o 2 2 0 4786.25 5137.82 40.15 o 4 2 0 207.51 177.39 8.30 o 6 2 0 912.12 873.64 11.31 o 8 2 0 44.06 48.77 11.17 o 1 3 0 40.89 73.70 5.72 o 3 3 0 2127.51 2020.28 15.78 o 5 3 0 2300.18 2413.35 20.62 o 7 3 0 19.22 17.55 8.03 o 9 3 0 34.30 26.12 11.97 o 0 4 0 43150.59 35056.52 2165.44 o 2 4 0 21119.60 21713.62 236.76 o 4 4 0 23759.55 23787.30 140.44 o 6 4 0 2373.28 2473.47 16.43 o 8 4 0 2.65 6.68 10.60 o 1 5 0 2819.53 2967.17 26.91 o 3 5 0 6403.83 6325.96 68.85 o 5 5 0 3.91 2.41 7.76 o 7 5 0 184.85 209.83 10.49 o 9 5 0 296.17 263.81 11.99 o 0 6 0 25971.88 22619.99 709.70 o 2 6 0 6155.74 6436.10 64.03 o 4 6 0 926.98 718.96 17.19 o 6 6 0 1397.31 1327.02 17.85 o 8 6 0 907.37 914.85 13.80 o 1 7 0 5.87 12.63 5.31 o 3 7 0 4282.69 4350.10 42.74 o 5 7 0 2253.42 2300.55 37.04 o 7 7 0 1392.79 1382.37 31.90 o 0 8 0 929.79 932.03 21.32 o 2 8 0 6743.50 7136.01 71.92 o 4 8 0 131.82 166.87 10.13 o 6 8 0 760.08 753.16 13.86 o 8 8 0 1.56 17.96 13.39 o 1 9 0 1689.40 1602.74 17.48 o 3 9 0 8168.37 8447.57 120.09 o 5 9 0 237.21 256.40 11.86 o 7 9 0 1089.65 1104.09 32.18 o 0 10 0 11301.08 10803.47 60.99 o 2 10 0 72.33 52.71 8.77 o 4 10 0 1711.89 1725.89 21.89 o 6 10 0 403.13 452.45 13.90 o 8 10 0 6.28 23.97 14.99 o 1 11 0 564.42 512.56 11.39 o 3 11 0 10401.37 9920.70 129.45 o 5 11 0 58.63 52.40 12.93 o 7 11 0 875.05 797.90 18.17 o 0 12 0 7685.04 7774.58 139.26 o 2 12 0 2394.35 2370.98 26.63 o 4 12 0 2935.74 2909.70 32.21 o 6 12 0 1.23 2.77 13.61 o 1 13 0 372.82 385.76 12.09 o 3 13 0 1784.78 1705.61 48.38 o 5 13 0 202.24 179.19 12.56 o 7 13 0 100.98 109.03 16.01 o 0 14 0 110.84 76.63 12.81 o 2 14 0 833.64 855.41 13.77 o 4 14 0 4225.55 4268.36 26.97 o 6 14 0 354.86 318.30 15.02 o 1 15 0 4789.67 4738.79 37.60 o 3 15 0 6458.62 6779.83 182.53 o 5 15 0 1598.51 1557.90 34.99 o 0 16 0 137.80 131.71 13.55 o 2 16 0 175.36 191.86 13.06 o 4 16 0 45.34 57.78 15.22 o 1 17 0 170.81 214.84 11.51 o 3 17 0 21.21 43.00 14.49 o 0 18 0 562.01 556.83 21.65 o 2 18 0 1619.08 1684.33 26.68 o 4 18 0 15.46 33.35 15.71 o 1 19 0 2021.33 2067.52 30.50 o -9 1 1 26.98 29.46 11.55 o -7 1 1 200.27 207.45 7.99 o -5 1 1 47.93 54.62 6.76 o -3 1 1 1277.10 1381.24 18.60 o 3 1 1 60.32 36.87 5.20 o 5 1 1 234.07 227.53 7.31 o 7 1 1 41.83 55.30 8.36 o 9 1 1 0.19 -8.60 13.00 o -8 2 1 2063.16 2151.68 33.94 o -6 2 1 1018.70 1050.17 19.98 o -4 2 1 2123.59 2426.92 26.25 o -2 2 1 28823.90 29281.37 249.56 o 2 2 1 50226.25 51536.50 438.97 o 4 2 1 15911.63 15694.44 148.49 o 6 2 1 350.67 302.00 8.05 o 8 2 1 2601.90 2632.14 31.53 o -9 3 1 489.63 465.75 15.82 o -7 3 1 192.32 194.48 9.16 o -5 3 1 1105.46 1082.08 11.46 o -3 3 1 2190.52 2510.85 26.79 o -1 3 1 6092.40 6643.96 61.36 o 1 3 1 1107.86 1268.84 33.29 o 3 3 1 1363.65 1405.88 13.51 o 5 3 1 1224.41 1339.99 20.89 o 7 3 1 314.46 298.90 8.49 o 9 3 1 44.47 44.39 11.33 o -8 4 1 403.06 431.46 11.73 o -6 4 1 0.40 20.56 7.91 o -4 4 1 12033.90 12563.26 145.73 o -2 4 1 42.57 31.54 4.35 o 0 4 1 3044.60 2765.01 67.95 o 2 4 1 15181.91 14472.13 83.90 o 4 4 1 2002.15 1900.36 18.20 o 6 4 1 6483.98 6379.85 94.61 o 8 4 1 121.46 102.42 10.56 o -9 5 1 215.09 214.31 12.33 o -7 5 1 4.69 22.84 9.24 o -5 5 1 131.18 182.56 8.26 o -3 5 1 1817.96 1832.57 16.51 o -1 5 1 13.12 15.67 3.75 o 1 5 1 156.40 146.58 7.54 o 3 5 1 1624.13 1728.61 26.00 o 5 5 1 42.00 66.12 7.57 o 7 5 1 1203.09 1233.75 15.27 o 9 5 1 28.22 47.63 12.11 o -8 6 1 113.36 177.34 11.01 o -6 6 1 1.54 9.22 9.64 o -4 6 1 3801.35 4050.67 41.49 o -2 6 1 11597.53 11582.97 93.01 o 0 6 1 0.37 45.19 9.61 o 2 6 1 16601.62 17363.33 139.17 o 4 6 1 1245.51 1344.72 19.82 o 6 6 1 2996.34 3040.38 18.06 o 8 6 1 1948.90 1915.90 38.20 o -7 7 1 879.52 839.64 20.59 o -5 7 1 123.13 86.97 9.16 o -3 7 1 333.64 380.06 10.57 o -1 7 1 9366.78 9071.59 93.96 o 1 7 1 1055.31 895.25 15.22 o 3 7 1 6169.08 6086.37 44.47 o 5 7 1 2739.19 2744.80 30.48 o 7 7 1 154.74 177.51 12.66 o -8 8 1 617.39 674.28 16.00 o -6 8 1 675.11 722.02 19.24 o -4 8 1 1.46 15.52 8.65 o -2 8 1 147.98 332.00 12.17 o 0 8 1 1576.71 1756.36 26.06 o 2 8 1 2242.04 1855.28 17.89 o 4 8 1 7233.04 7345.37 85.35 o 6 8 1 274.06 305.57 12.40 o 8 8 1 5.90 10.71 21.59 o -7 9 1 0.04 -3.49 11.63 o -5 9 1 536.17 479.10 12.51 o -3 9 1 109.69 135.51 9.37 o -1 9 1 800.64 886.13 13.51 o 1 9 1 2579.98 2558.02 25.17 o 3 9 1 219.20 232.32 9.90 o 5 9 1 3561.28 3525.22 75.50 o 7 9 1 361.33 332.07 16.30 o -8 10 1 51.55 56.17 17.51 o -6 10 1 655.94 694.56 22.90 o -4 10 1 20.76 31.28 10.17 o -2 10 1 11.18 12.85 8.19 o 0 10 1 760.91 611.02 12.94 o 2 10 1 81.82 111.62 8.73 o 4 10 1 140.44 162.69 11.78 o 6 10 1 622.38 569.36 20.70 o 8 10 1 53.47 34.47 15.54 o -7 11 1 496.96 522.01 17.56 o -5 11 1 3482.19 3188.29 50.77 o -3 11 1 2746.77 2784.31 51.96 o -1 11 1 1.28 10.21 8.74 o 1 11 1 3467.33 3390.23 59.17 o 3 11 1 2.26 21.95 10.31 o 5 11 1 1070.66 1060.16 27.55 o 7 11 1 0.21 -7.31 14.11 o -6 12 1 66.96 81.50 12.75 o -4 12 1 3011.31 2973.84 36.55 o -2 12 1 3676.44 3434.68 43.72 o 0 12 1 5373.12 5290.22 57.79 o 2 12 1 18.18 40.33 9.70 o 4 12 1 317.85 363.77 16.36 o 6 12 1 2166.81 2255.92 76.96 o -7 13 1 1.04 4.78 14.22 o -5 13 1 895.53 878.87 16.15 o -3 13 1 1438.90 1414.66 26.20 o -1 13 1 3402.62 3508.63 37.85 o 1 13 1 6265.61 6283.67 83.95 o 3 13 1 637.32 727.89 15.87 o 5 13 1 4252.58 4268.30 56.87 o 7 13 1 23.55 34.87 13.69 o -6 14 1 279.76 240.52 15.81 o -4 14 1 29.62 30.96 12.43 o -2 14 1 362.30 361.65 12.85 o 0 14 1 3217.90 3158.66 40.58 o 2 14 1 1417.00 1366.40 17.38 o 4 14 1 207.10 222.38 14.00 o 6 14 1 6.92 11.40 12.45 o -5 15 1 59.85 52.45 12.29 o -3 15 1 1279.71 1247.99 24.35 o -1 15 1 6.00 29.98 10.86 o 1 15 1 1592.06 1482.62 21.57 o 3 15 1 284.07 289.70 14.79 o 5 15 1 1190.12 1152.64 18.36 o -4 16 1 119.08 98.24 15.42 o -2 16 1 211.95 215.15 12.96 o 0 16 1 63.33 45.79 11.17 o 2 16 1 270.46 286.15 12.48 o 4 16 1 1440.58 1452.62 42.93 o -3 17 1 2463.99 2504.36 50.65 o -1 17 1 671.86 711.84 21.49 o 1 17 1 1461.79 1495.48 23.93 o 3 17 1 1028.42 991.28 18.14 o -4 18 1 0.15 3.94 17.31 o -2 18 1 11.75 19.32 14.29 o 0 18 1 99.88 104.65 11.77 o 2 18 1 16.73 28.69 12.75 o 4 18 1 7.62 -15.85 15.85 o -1 19 1 1280.15 1345.73 20.65 o 1 19 1 185.87 234.82 15.59 o -8 0 2 357.67 383.95 17.64 o -6 0 2 1135.79 1161.74 29.49 o -4 0 2 28904.16 27806.59 545.76 o -2 0 2 36595.52 39981.13 364.19 o 2 0 2 271005.31 294544.19 9514.22 o 4 0 2 1634.73 1699.24 25.12 o 6 0 2 2246.82 2144.30 35.57 o 8 0 2 22.85 16.89 17.20 o -9 1 2 21.03 35.81 11.48 o -7 1 2 713.77 713.90 10.80 o -5 1 2 290.93 293.17 7.86 o -3 1 2 18.18 11.42 3.52 o 3 1 2 7016.72 7426.96 96.46 o 5 1 2 34.31 50.32 6.23 o 7 1 2 129.35 122.01 7.67 o 9 1 2 830.72 744.74 22.63 o -8 2 2 50.31 46.10 9.75 o -6 2 2 429.75 405.62 9.24 o -4 2 2 2962.96 2979.90 44.01 o -2 2 2 39229.36 40347.11 216.07 o 2 2 2 13468.96 14504.28 83.55 o 4 2 2 1649.68 1551.22 20.57 o 6 2 2 887.40 946.46 11.32 o 8 2 2 24.62 44.46 11.32 o -9 3 2 14.92 8.56 10.89 o -7 3 2 23.28 28.93 8.30 o -5 3 2 136.98 158.37 7.78 o -3 3 2 66.24 60.96 6.11 o -1 3 2 16.99 4.23 2.59 o 1 3 2 2405.01 2459.88 29.91 o 3 3 2 5075.56 5408.44 42.87 o 5 3 2 1962.13 2105.30 19.83 o 7 3 2 6.67 14.52 8.37 o 9 3 2 90.04 110.76 10.97 o -8 4 2 484.59 536.28 12.86 o -6 4 2 337.07 308.11 9.58 o -4 4 2 16836.82 16629.75 125.60 o -2 4 2 1527.82 1427.82 17.20 o 0 4 2 43541.92 37611.80 397.93 o 2 4 2 633.48 585.30 11.14 o 4 4 2 204.94 237.06 8.10 o 6 4 2 2568.40 2620.83 18.40 o 8 4 2 5.12 14.44 10.02 o -9 5 2 10.08 2.90 10.99 o -7 5 2 1350.92 1396.26 28.42 o -5 5 2 3207.94 3159.66 34.13 o -3 5 2 292.72 251.74 8.12 o -1 5 2 222.02 256.54 9.24 o 1 5 2 409.78 502.46 12.22 o 3 5 2 499.54 469.63 11.72 o 5 5 2 169.75 202.15 12.04 o 7 5 2 209.16 189.85 9.67 o 9 5 2 244.27 240.35 12.52 o -8 6 2 459.71 468.51 12.83 o -6 6 2 179.49 181.78 9.47 o -4 6 2 213.80 302.25 11.44 o -2 6 2 262.91 283.40 9.12 o 0 6 2 3817.61 3596.68 97.53 o 2 6 2 4175.57 4003.75 44.66 o 4 6 2 3334.95 3335.97 26.57 o 6 6 2 477.54 515.70 14.16 o 8 6 2 72.37 75.23 21.44 o -7 7 2 75.64 92.90 9.88 o -5 7 2 486.34 520.26 10.82 o -3 7 2 3560.93 3630.12 48.08 o -1 7 2 25.76 49.23 9.49 o 1 7 2 694.24 675.54 13.05 o 3 7 2 603.08 542.37 16.24 o 5 7 2 842.48 902.10 27.64 o 7 7 2 287.61 267.60 12.79 o -8 8 2 206.33 260.20 14.00 o -6 8 2 1.01 0.51 9.79 o -4 8 2 354.18 320.32 9.22 o -2 8 2 6096.33 6530.66 64.02 o 0 8 2 2603.00 2124.61 34.73 o 2 8 2 7461.19 7331.81 91.02 o 4 8 2 4712.95 4674.96 57.62 o 6 8 2 943.54 967.12 14.72 o 8 8 2 58.94 91.76 12.57 o -7 9 2 7.89 28.41 12.10 o -5 9 2 467.15 451.55 15.13 o -3 9 2 66.69 33.87 7.29 o -1 9 2 478.91 374.19 10.75 o 1 9 2 22.09 32.19 8.47 o 3 9 2 2481.13 2366.16 38.60 o 5 9 2 217.62 263.10 13.10 o 7 9 2 318.28 335.83 15.60 o -8 10 2 646.45 662.74 17.71 o -6 10 2 11.42 22.97 11.25 o -4 10 2 2023.19 2077.21 25.51 o -2 10 2 96.59 82.19 9.00 o 0 10 2 1233.89 1214.65 17.92 o 2 10 2 505.96 514.46 10.83 o 4 10 2 33.60 -2.24 9.74 o 6 10 2 455.73 501.52 25.40 o 8 10 2 2.93 0.98 16.57 o -7 11 2 1927.84 1822.68 35.34 o -5 11 2 42.31 65.51 12.23 o -3 11 2 4.28 1.89 9.82 o -1 11 2 853.37 994.22 15.69 o 1 11 2 0.38 13.40 10.55 o 3 11 2 2577.32 2418.32 21.32 o 5 11 2 1447.33 1458.05 19.19 o 7 11 2 949.51 856.89 21.85 o -6 12 2 781.74 718.27 24.77 o -4 12 2 101.31 133.49 11.77 o -2 12 2 4412.36 4190.27 38.25 o 0 12 2 14.52 20.26 10.84 o 2 12 2 3624.70 3664.70 41.72 o 4 12 2 1298.30 1378.54 43.23 o 6 12 2 588.37 676.06 19.22 o -7 13 2 1105.56 1015.36 18.35 o -5 13 2 1132.69 1176.01 27.78 o -3 13 2 367.90 422.94 13.05 o -1 13 2 2814.46 2708.47 32.32 o 1 13 2 394.42 415.15 12.97 o 3 13 2 5013.73 4758.32 50.56 o 5 13 2 1326.72 1313.18 26.23 o 7 13 2 1874.25 1852.64 50.98 o -6 14 2 552.38 546.07 18.80 o -4 14 2 175.08 187.01 13.38 o -2 14 2 3890.13 3791.52 45.63 o 0 14 2 1455.00 1397.56 18.22 o 2 14 2 528.26 551.01 12.63 o 4 14 2 837.79 893.49 16.97 o 6 14 2 99.24 105.42 14.91 o -5 15 2 4.95 -9.95 16.36 o -3 15 2 4982.23 5075.52 28.00 o -1 15 2 662.07 736.36 13.33 o 1 15 2 1940.65 2029.14 40.72 o 3 15 2 1263.74 1355.99 46.99 o 5 15 2 37.70 54.05 13.99 o -4 16 2 77.24 99.71 13.54 o -2 16 2 846.39 812.01 31.20 o 0 16 2 1863.77 1837.59 29.30 o 2 16 2 137.86 149.48 13.94 o 4 16 2 0.61 -6.70 16.71 o -3 17 2 535.40 466.03 17.08 o -1 17 2 398.18 383.02 13.63 o 1 17 2 87.61 99.33 12.33 o 3 17 2 1603.70 1585.22 21.64 o -4 18 2 23.59 21.70 19.23 o -2 18 2 8.59 16.07 13.21 o 0 18 2 190.38 219.01 13.91 o 2 18 2 28.58 40.09 12.54 o -1 19 2 901.21 921.17 19.78 o 1 19 2 443.24 433.29 14.76 o -9 1 3 2.08 7.05 11.42 o -7 1 3 253.04 242.88 10.20 o -5 1 3 77.54 80.49 7.01 o -3 1 3 383.86 409.60 7.91 o -1 1 3 54.26 47.33 10.39 o 1 1 3 8801.26 11045.26 454.08 o 3 1 3 2128.15 2280.58 16.41 o 5 1 3 803.84 825.81 10.67 o 7 1 3 101.11 117.63 7.88 o 9 1 3 362.02 360.43 11.81 o -8 2 3 379.85 356.22 11.68 o -6 2 3 5157.18 5117.21 43.91 o -4 2 3 5714.34 5471.52 64.47 o -2 2 3 176821.86 173439.83 2296.89 o 2 2 3 904.96 940.90 22.97 o 4 2 3 8131.48 7776.57 65.19 o 6 2 3 2906.15 2956.35 31.40 o 8 2 3 2854.98 2935.26 30.82 o -9 3 3 158.13 169.68 12.20 o -7 3 3 20.62 2.09 7.85 o -5 3 3 1501.96 1598.08 20.01 o -3 3 3 183.44 220.81 7.70 o -1 3 3 11057.14 11796.78 269.15 o 1 3 3 1.54 4.76 2.82 o 3 3 3 1795.73 1690.53 14.35 o 5 3 3 310.57 390.64 8.80 o 7 3 3 9.77 14.59 8.76 o 9 3 3 336.61 305.35 13.49 o -8 4 3 54.81 48.22 9.41 o -6 4 3 160.25 157.71 8.52 o -4 4 3 11097.52 11422.59 93.62 o -2 4 3 125.74 226.20 8.03 o 0 4 3 18579.39 18487.11 263.07 o 2 4 3 199.31 237.80 8.41 o 4 4 3 460.29 408.17 18.22 o 6 4 3 139.12 173.44 11.11 o 8 4 3 998.47 938.51 17.00 o -9 5 3 268.44 270.83 12.84 o -7 5 3 0.03 10.98 9.04 o -5 5 3 1657.06 1669.39 14.24 o -3 5 3 239.26 304.82 8.47 o -1 5 3 1319.87 1328.42 16.58 o 1 5 3 4307.68 4290.23 92.23 o 3 5 3 732.40 816.12 14.66 o 5 5 3 199.13 231.23 9.59 o 7 5 3 21.32 19.20 11.97 o 9 5 3 30.46 42.17 13.02 o -8 6 3 450.65 433.38 14.61 o -6 6 3 3409.98 3332.50 34.76 o -4 6 3 3590.50 3781.28 32.98 o -2 6 3 1392.11 1161.71 15.26 o 0 6 3 1057.03 1019.10 40.30 o 2 6 3 3385.56 3171.12 60.20 o 4 6 3 1765.39 1573.05 16.67 o 6 6 3 330.41 311.37 12.87 o 8 6 3 80.08 67.32 12.10 o -7 7 3 355.21 359.08 10.69 o -5 7 3 3156.19 3151.55 28.66 o -3 7 3 10742.97 11186.06 120.95 o -1 7 3 15420.80 15679.79 346.00 o 1 7 3 3452.39 3259.39 34.28 o 3 7 3 4484.70 4766.57 88.21 o 5 7 3 4.98 2.22 10.49 o 7 7 3 97.82 108.39 11.81 o -8 8 3 189.57 209.53 16.77 o -6 8 3 100.40 118.71 17.55 o -4 8 3 1325.14 1297.81 22.15 o -2 8 3 15876.41 16118.46 304.17 o 0 8 3 25752.93 25122.20 447.19 o 2 8 3 1276.39 1160.57 16.62 o 4 8 3 1941.94 1814.05 28.18 o 6 8 3 734.85 775.89 17.95 o 8 8 3 240.14 235.90 15.25 o -7 9 3 6.09 9.97 10.84 o -5 9 3 1670.45 1617.91 30.42 o -3 9 3 1919.25 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