#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214650.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_2214650_Fobs loop_ _publ_author_name 'Sarojini, B. K.' 'Narayana, B.' 'Vijesh, A. M.' 'Yathirajan, H. S.' 'Bolte, Michael' _publ_section_title ; (2E)-1-(3-Methyl-2-thienyl)-3-(3-nitrophenyl)prop-2-en-1-one ; _journal_coeditor_code FL2146 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3656 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.130 _cell_angle_gamma 90.000 _cell_length_a 13.9340 _cell_length_b 5.4166 _cell_length_c 17.7890 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file fl2146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat99 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.37 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 2975.91 2801.96 49.09 o 4 0 0 65.59 101.80 6.43 o 5 0 0 549.86 446.47 13.66 o 6 0 0 8685.50 7777.80 94.17 o 7 0 0 11117.33 11530.04 129.89 o 8 0 0 506.18 727.42 12.53 o 9 0 0 19.32 11.82 3.66 o 10 0 0 643.38 543.06 13.01 o 11 0 0 47.82 87.49 6.36 o 12 0 0 585.76 600.80 14.39 o 13 0 0 1.47 15.66 4.96 o 14 0 0 417.78 394.46 12.06 o 15 0 0 1.56 3.17 5.88 o 1 1 0 340.76 239.19 5.82 o 2 1 0 21.10 22.96 1.75 o 3 1 0 666.61 569.98 19.49 o 4 1 0 4.39 4.06 1.40 o 5 1 0 28.26 18.19 7.60 o 6 1 0 83.42 104.91 7.64 o 7 1 0 629.70 632.71 25.68 o 8 1 0 267.11 222.93 21.31 o 9 1 0 40.45 45.69 3.71 o 10 1 0 430.33 433.85 20.18 o 11 1 0 33.26 41.73 4.18 o 12 1 0 0.38 4.35 3.58 o 13 1 0 28.62 29.41 2.98 o 14 1 0 95.99 79.70 6.24 o 15 1 0 416.36 391.05 19.38 o 0 2 0 417.30 339.07 10.05 o 1 2 0 5.88 27.78 2.07 o 2 2 0 929.04 894.05 22.19 o 3 2 0 33.05 37.90 2.42 o 4 2 0 727.45 812.70 36.66 o 5 2 0 0.10 -0.52 2.81 o 6 2 0 19.32 24.21 3.77 o 7 2 0 242.15 243.86 7.60 o 8 2 0 1.04 5.11 3.79 o 9 2 0 109.58 131.92 6.13 o 10 2 0 712.25 652.88 13.56 o 11 2 0 67.72 87.43 6.13 o 12 2 0 0.29 8.08 5.03 o 13 2 0 14.96 6.83 5.88 o 14 2 0 94.38 91.20 7.03 o 1 3 0 807.98 817.05 28.61 o 2 3 0 331.82 258.67 6.02 o 3 3 0 403.94 398.13 7.45 o 4 3 0 315.87 257.89 15.34 o 5 3 0 461.25 423.25 46.03 o 6 3 0 40.36 41.09 3.69 o 7 3 0 17.77 17.18 4.42 o 8 3 0 421.67 405.12 9.85 o 9 3 0 488.69 457.09 10.30 o 10 3 0 5.15 -1.72 3.91 o 11 3 0 604.90 593.05 12.89 o 12 3 0 27.41 39.56 5.96 o 13 3 0 32.73 33.28 6.11 o 0 4 0 585.14 594.96 13.24 o 1 4 0 100.72 105.64 4.32 o 2 4 0 10.35 6.57 2.42 o 3 4 0 168.77 182.10 5.28 o 4 4 0 11.35 6.27 2.63 o 5 4 0 177.44 199.29 8.67 o 6 4 0 210.22 223.82 13.95 o 7 4 0 557.97 536.10 10.65 o 8 4 0 5.43 4.79 3.87 o 9 4 0 24.95 26.43 5.68 o 10 4 0 0.23 3.14 5.41 o 11 4 0 42.64 32.83 4.52 o 12 4 0 111.87 98.76 5.88 o 1 5 0 24.95 26.18 4.71 o 2 5 0 193.34 198.29 5.68 o 3 5 0 57.12 55.56 6.68 o 4 5 0 64.74 63.52 3.82 o 5 5 0 180.11 170.20 6.12 o 6 5 0 0.71 2.95 3.66 o 7 5 0 0.37 6.84 4.00 o 8 5 0 9.63 20.50 6.38 o 9 5 0 0.67 7.85 6.58 o 0 6 0 452.36 456.17 13.31 o 1 6 0 0.07 4.04 4.31 o 2 6 0 138.72 139.42 5.84 o 3 6 0 273.30 250.61 25.16 o 4 6 0 93.59 90.35 10.37 o 5 6 0 34.04 36.94 4.87 o -15 1 1 0.05 2.24 3.82 o -14 1 1 59.25 75.65 4.51 o -13 1 1 154.59 169.92 7.13 o -12 1 1 5.43 16.81 2.54 o -11 1 1 228.36 226.51 13.11 o -10 1 1 645.18 532.95 15.40 o -9 1 1 13.49 17.10 2.28 o -8 1 1 241.47 224.50 9.65 o -7 1 1 1957.33 1792.75 59.44 o -6 1 1 29.40 24.97 2.33 o -5 1 1 2514.85 2265.36 69.09 o -4 1 1 1805.13 1452.58 26.93 o -3 1 1 2183.31 1937.67 46.93 o -2 1 1 336.48 285.26 10.16 o -1 1 1 1366.80 1125.33 18.73 o 0 1 1 161.93 120.55 4.71 o 1 1 1 5450.23 4980.01 343.05 o 2 1 1 6430.37 5498.59 194.60 o 3 1 1 4513.67 3720.31 132.65 o 4 1 1 579.94 485.21 11.49 o 5 1 1 181.86 226.77 6.96 o 6 1 1 69.86 39.86 2.63 o 7 1 1 30.95 44.70 9.04 o 8 1 1 481.63 456.20 56.43 o 9 1 1 1005.58 1032.09 14.02 o 10 1 1 121.16 108.79 4.48 o 11 1 1 6.54 4.72 3.62 o 12 1 1 360.81 378.02 8.17 o 13 1 1 390.66 438.71 18.27 o 14 1 1 6.64 9.17 3.10 o 15 1 1 74.35 72.65 5.55 o -15 2 1 9.04 9.78 4.27 o -14 2 1 2.59 -1.29 6.04 o -13 2 1 729.57 634.98 13.57 o -12 2 1 80.37 86.59 6.60 o -11 2 1 33.09 37.90 3.84 o -10 2 1 250.86 259.96 8.27 o -9 2 1 259.81 240.16 7.08 o -8 2 1 87.39 67.86 4.07 o -7 2 1 2.64 2.64 3.21 o -6 2 1 1450.27 1416.89 21.91 o -5 2 1 30.47 14.68 2.72 o -4 2 1 85.91 84.29 6.54 o -3 2 1 7.21 30.21 1.99 o -2 2 1 3343.38 2882.31 111.68 o -1 2 1 575.16 637.45 9.97 o 0 2 1 208.12 236.34 10.08 o 1 2 1 219.90 156.37 3.71 o 2 2 1 206.59 180.41 7.72 o 3 2 1 423.76 405.76 11.74 o 4 2 1 376.43 295.36 5.03 o 5 2 1 1574.95 1535.98 117.01 o 6 2 1 3.88 7.95 3.61 o 7 2 1 34.11 53.11 3.84 o 8 2 1 865.51 866.34 15.41 o 9 2 1 8.81 14.86 4.61 o 10 2 1 782.55 713.17 13.88 o 11 2 1 176.50 143.98 6.38 o 12 2 1 137.76 133.43 6.06 o 13 2 1 84.87 93.25 7.20 o 14 2 1 57.08 59.94 6.78 o -14 3 1 23.57 27.55 6.50 o -13 3 1 107.76 102.02 5.48 o -12 3 1 10.39 9.72 3.92 o -11 3 1 204.73 230.81 8.18 o -10 3 1 2933.78 2589.72 35.80 o -9 3 1 1229.65 1098.44 17.77 o -8 3 1 822.12 753.03 13.39 o -7 3 1 81.61 92.62 5.63 o -6 3 1 413.81 421.82 62.01 o -5 3 1 5.74 7.95 2.31 o -4 3 1 497.78 521.20 8.70 o -3 3 1 4311.24 4713.46 207.21 o -2 3 1 55.10 61.81 5.49 o -1 3 1 461.91 567.27 9.13 o 0 3 1 4.35 6.88 2.43 o 1 3 1 24.47 30.13 2.58 o 2 3 1 950.24 999.15 31.51 o 3 3 1 498.94 589.46 33.80 o 4 3 1 21.63 35.12 3.38 o 5 3 1 407.08 489.70 22.33 o 6 3 1 135.44 159.76 6.18 o 7 3 1 484.02 492.97 10.49 o 8 3 1 0.61 3.79 3.41 o 9 3 1 40.01 35.18 5.29 o 10 3 1 161.40 162.68 6.21 o 11 3 1 283.55 270.04 8.43 o 12 3 1 60.89 79.14 6.43 o 13 3 1 228.50 192.45 8.06 o -12 4 1 245.03 262.28 8.85 o -11 4 1 132.53 116.10 5.93 o -10 4 1 90.58 89.80 5.31 o -9 4 1 420.35 441.12 10.49 o -8 4 1 1.04 -1.67 5.26 o -7 4 1 0.93 1.78 3.08 o -6 4 1 142.64 144.70 13.86 o -5 4 1 226.31 204.38 11.25 o -4 4 1 1.80 6.01 3.10 o -3 4 1 3.47 0.17 2.96 o -2 4 1 574.70 585.89 8.96 o -1 4 1 0.11 1.12 2.84 o 0 4 1 44.10 41.73 5.78 o 1 4 1 857.03 890.89 12.28 o 2 4 1 401.97 429.83 22.62 o 3 4 1 304.48 313.81 10.95 o 4 4 1 171.13 163.59 4.97 o 5 4 1 9.63 6.23 2.80 o 6 4 1 170.46 146.23 6.64 o 7 4 1 77.20 84.72 6.09 o 8 4 1 304.08 305.93 9.05 o 9 4 1 4.49 7.78 3.92 o 10 4 1 126.96 125.44 7.85 o 11 4 1 27.03 16.45 5.76 o 12 4 1 4.92 3.91 4.24 o -10 5 1 156.63 151.61 8.47 o -9 5 1 27.05 13.37 4.83 o -8 5 1 5.39 4.64 4.42 o -7 5 1 37.39 37.47 3.74 o -6 5 1 39.04 31.51 4.41 o -5 5 1 85.14 74.65 4.49 o -4 5 1 47.05 52.55 6.82 o -3 5 1 374.12 421.46 8.12 o -2 5 1 12.20 18.10 3.15 o -1 5 1 165.98 167.61 12.92 o 0 5 1 229.30 237.87 6.13 o 1 5 1 131.96 137.40 7.42 o 2 5 1 103.81 120.44 9.35 o 3 5 1 51.54 54.16 3.77 o 4 5 1 182.77 172.99 5.71 o 5 5 1 48.84 47.15 5.80 o 6 5 1 544.05 518.40 26.30 o 7 5 1 88.95 87.50 5.54 o 8 5 1 30.12 29.30 6.48 o 9 5 1 162.97 158.76 8.60 o -5 6 1 4.12 5.58 4.31 o -4 6 1 0.13 2.58 4.26 o -3 6 1 0.54 3.12 3.50 o -2 6 1 53.44 41.43 4.79 o -1 6 1 127.06 125.70 5.67 o 0 6 1 103.25 99.33 4.99 o 1 6 1 399.61 415.13 27.47 o 2 6 1 6.63 12.76 4.59 o 3 6 1 131.15 133.73 16.95 o 4 6 1 8.92 8.08 4.33 o 5 6 1 0.09 3.40 3.97 o -16 0 2 30.38 62.45 5.34 o -15 0 2 83.60 82.57 7.55 o -14 0 2 101.93 132.18 7.78 o -13 0 2 582.00 545.47 14.31 o -12 0 2 20.99 40.81 5.68 o -11 0 2 2153.20 1910.08 34.21 o -10 0 2 358.06 345.90 11.09 o -9 0 2 8.00 15.85 3.82 o -8 0 2 1670.93 1482.11 29.25 o -7 0 2 277.94 364.52 11.65 o -3 0 2 2702.88 2327.81 51.26 o 2 0 2 81.23 132.91 4.80 o 3 0 2 9339.64 7848.26 607.83 o 4 0 2 420.04 402.36 21.10 o 5 0 2 0.46 7.44 1.67 o 6 0 2 1729.00 1391.71 46.50 o 7 0 2 19.23 20.11 2.86 o 8 0 2 168.69 141.23 4.47 o 9 0 2 161.20 122.29 6.29 o 10 0 2 242.03 252.14 14.98 o 11 0 2 681.69 623.79 13.86 o 12 0 2 142.26 173.47 7.70 o 13 0 2 254.26 308.15 9.65 o 14 0 2 50.05 77.93 7.86 o 15 0 2 319.76 326.26 12.21 o -15 1 2 1.46 3.42 3.71 o -14 1 2 87.45 102.59 4.81 o -13 1 2 3.19 10.14 3.28 o -12 1 2 233.38 216.85 8.67 o -11 1 2 20.13 26.27 2.41 o -10 1 2 25.23 21.37 2.95 o -9 1 2 34.67 38.45 2.86 o -8 1 2 1.78 3.82 1.76 o -7 1 2 161.28 154.55 7.86 o -6 1 2 127.41 110.09 16.91 o -5 1 2 435.43 472.08 17.16 o -4 1 2 1152.24 1065.93 35.82 o -3 1 2 4.65 17.63 2.51 o -2 1 2 33.04 37.09 3.01 o -1 1 2 346.87 318.90 7.67 o 0 1 2 192.67 139.63 4.61 o 1 1 2 55.90 18.32 3.51 o 2 1 2 2.06 4.21 2.24 o 3 1 2 926.66 896.84 24.47 o 4 1 2 327.49 258.79 5.91 o 5 1 2 1336.05 1406.56 30.42 o 6 1 2 35.31 47.24 2.24 o 7 1 2 1186.32 1161.97 35.84 o 8 1 2 0.45 1.94 1.90 o 9 1 2 830.27 860.47 49.24 o 10 1 2 674.66 721.05 21.48 o 11 1 2 23.70 30.93 4.03 o 12 1 2 0.79 1.29 3.67 o 13 1 2 40.33 51.48 8.45 o 14 1 2 5.91 8.39 3.63 o 15 1 2 15.12 13.84 5.28 o -15 2 2 6.48 -1.85 4.39 o -14 2 2 2.15 7.55 3.85 o -13 2 2 7.44 19.30 5.63 o -12 2 2 39.75 14.29 4.04 o -11 2 2 0.21 1.17 4.39 o -10 2 2 2.98 6.14 4.54 o -9 2 2 139.87 123.94 5.26 o -8 2 2 69.29 55.05 4.68 o -7 2 2 21.69 22.31 2.99 o -6 2 2 8.47 22.62 3.64 o -5 2 2 11.02 46.72 2.92 o -4 2 2 1536.36 1488.22 109.02 o -3 2 2 113.14 102.99 5.48 o -2 2 2 7.35 1.41 1.07 o -1 2 2 246.53 217.57 5.40 o 0 2 2 65.31 67.72 3.27 o 1 2 2 1200.05 1305.94 49.16 o 2 2 2 481.58 597.29 16.51 o 3 2 2 533.56 589.17 40.75 o 4 2 2 39.16 52.19 2.50 o 5 2 2 37.53 45.56 2.37 o 6 2 2 1191.33 1169.38 32.70 o 7 2 2 30.65 25.59 2.95 o 8 2 2 128.27 163.03 6.61 o 9 2 2 1046.80 1032.87 17.85 o 10 2 2 77.82 85.51 5.04 o 11 2 2 30.65 50.39 5.78 o 12 2 2 101.42 133.24 7.20 o 13 2 2 40.08 42.14 6.56 o 14 2 2 93.15 106.39 7.40 o -14 3 2 15.38 12.62 6.19 o -13 3 2 100.50 97.31 7.08 o -12 3 2 30.86 35.98 4.41 o -11 3 2 55.39 44.05 4.36 o -10 3 2 6.80 18.05 5.59 o -9 3 2 739.17 789.16 14.33 o -8 3 2 188.38 165.87 5.88 o -7 3 2 736.89 671.33 12.04 o -6 3 2 122.25 124.92 11.78 o -5 3 2 13.48 8.70 2.85 o -4 3 2 91.56 78.80 9.49 o -3 3 2 261.55 247.25 4.91 o -2 3 2 2019.30 2084.62 17.04 o -1 3 2 70.49 78.15 3.80 o 0 3 2 1175.54 1192.74 16.01 o 1 3 2 107.80 70.21 2.53 o 2 3 2 0.59 0.76 1.58 o 3 3 2 1579.82 1667.83 52.58 o 4 3 2 172.13 130.14 6.91 o 5 3 2 7.09 4.98 1.61 o 6 3 2 5.21 4.19 3.72 o 7 3 2 223.51 210.87 6.43 o 8 3 2 19.76 17.23 4.29 o 9 3 2 69.65 75.72 5.91 o 10 3 2 391.65 336.73 8.90 o 11 3 2 37.58 50.59 5.83 o 12 3 2 9.23 11.17 4.27 o 13 3 2 32.58 44.65 4.93 o -12 4 2 186.26 166.96 8.15 o -11 4 2 274.83 271.20 8.83 o -10 4 2 6.88 2.24 3.86 o -9 4 2 2.62 3.36 5.48 o -8 4 2 546.91 550.24 11.35 o -7 4 2 225.33 238.53 16.22 o -6 4 2 1.05 -0.19 2.87 o -5 4 2 426.71 445.22 25.60 o -4 4 2 233.90 204.94 8.49 o -3 4 2 5.88 6.10 2.44 o -2 4 2 51.18 65.20 3.73 o -1 4 2 1140.15 1212.31 64.33 o 0 4 2 1.68 1.31 2.92 o 1 4 2 158.67 147.58 20.69 o 2 4 2 308.80 320.17 20.96 o 3 4 2 779.15 776.40 46.34 o 4 4 2 2.52 4.34 2.84 o 5 4 2 101.31 92.14 9.03 o 6 4 2 104.56 100.59 4.00 o 7 4 2 32.23 27.15 5.38 o 8 4 2 47.86 58.09 6.03 o 9 4 2 537.74 548.45 11.99 o 10 4 2 265.80 293.79 9.33 o 11 4 2 64.61 46.13 4.66 o -10 5 2 12.90 19.55 6.93 o -9 5 2 115.73 94.64 6.11 o -8 5 2 25.86 19.87 4.63 o -7 5 2 8.48 6.63 3.69 o -6 5 2 25.55 26.03 7.68 o -5 5 2 70.34 75.79 7.31 o -4 5 2 10.26 13.37 3.28 o -3 5 2 362.35 379.42 7.30 o -2 5 2 8.92 14.43 3.26 o -1 5 2 386.77 417.08 11.88 o 0 5 2 457.11 481.39 8.78 o 1 5 2 36.57 34.50 6.24 o 2 5 2 200.63 188.64 11.48 o 3 5 2 67.07 70.68 4.52 o 4 5 2 3.56 2.83 3.04 o 5 5 2 63.72 54.52 3.55 o 6 5 2 7.13 8.72 3.62 o 7 5 2 33.60 16.67 3.97 o 8 5 2 76.62 92.20 7.23 o 9 5 2 14.86 9.03 6.53 o -6 6 2 70.73 58.21 5.77 o -5 6 2 91.37 72.61 4.74 o -4 6 2 161.80 154.77 14.80 o -3 6 2 103.24 86.93 4.69 o -2 6 2 107.31 124.17 5.62 o -1 6 2 122.71 112.07 4.65 o 0 6 2 181.55 171.04 6.34 o 1 6 2 11.08 16.72 4.45 o 2 6 2 354.89 375.29 28.08 o 3 6 2 14.15 16.47 4.00 o 4 6 2 180.65 173.08 5.68 o 5 6 2 24.63 25.18 3.91 o -16 1 3 5.42 28.61 4.48 o -15 1 3 369.62 320.63 12.45 o -14 1 3 352.01 395.74 11.92 o -13 1 3 176.42 186.71 5.40 o -12 1 3 13.29 24.22 2.91 o -11 1 3 391.82 352.48 6.89 o -10 1 3 12.94 24.97 2.38 o -9 1 3 518.16 431.04 23.09 o -8 1 3 762.52 637.06 60.95 o -7 1 3 3414.83 4148.38 57.81 o -6 1 3 39.95 39.96 4.78 o -5 1 3 16.41 41.32 3.14 o -4 1 3 0.55 0.80 0.79 o -3 1 3 3680.67 3369.85 33.55 o -2 1 3 29.85 30.14 2.46 o -1 1 3 14563.34 13600.47 240.08 o 0 1 3 21425.24 18180.49 883.24 o 1 1 3 6190.45 5469.60 298.38 o 2 1 3 1.73 16.12 1.11 o 3 1 3 398.90 364.26 16.10 o 4 1 3 149.03 113.89 4.30 o 5 1 3 1188.70 1064.57 17.58 o 6 1 3 1620.06 1682.05 73.62 o 7 1 3 60.95 58.07 5.00 o 8 1 3 1192.19 1327.19 55.30 o 9 1 3 83.13 68.84 5.92 o 10 1 3 354.24 380.01 35.49 o 11 1 3 172.42 166.69 6.73 o 12 1 3 115.79 174.51 9.14 o 13 1 3 173.93 175.56 6.23 o 14 1 3 18.16 32.53 5.12 o -15 2 3 56.74 45.39 4.44 o -14 2 3 428.51 406.10 7.78 o -13 2 3 25.80 24.33 5.76 o -12 2 3 60.22 64.40 5.96 o -11 2 3 120.67 123.04 6.19 o -10 2 3 1048.06 911.22 112.92 o -9 2 3 259.12 240.09 6.93 o -8 2 3 730.45 672.56 12.92 o -7 2 3 943.61 788.24 13.20 o -6 2 3 266.87 245.41 18.74 o -5 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