#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/49/2224925.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_2224925_Fobs loop_ _publ_author_name 'Kobkeatthawin, Thawanrat' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; (E)-1-(4-Chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one ; _journal_coeditor_code CV2675 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o254 _journal_page_last o255 _journal_volume 66 _journal_year 2010 _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 97.268 _cell_angle_gamma 90.000 _cell_length_a 17.2073 _cell_length_b 11.9467 _cell_length_c 15.7996 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file cv2675Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tkb3_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 405.17 _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 1 0 0 661.24 -0.59 0.29 o 2 0 0 7574.29 7480.51 105.88 o 3 0 0 45.07 26.95 3.41 o 4 0 0 326.22 273.93 9.34 o 5 0 0 94.17 89.70 4.71 o 6 0 0 12833.05 12453.27 118.45 o 7 0 0 13.92 13.77 3.03 o 8 0 0 3240.04 3447.74 39.90 o 9 0 0 639.04 691.90 16.57 o 10 0 0 1030.44 1203.28 22.09 o 11 0 0 143.68 169.01 9.21 o 12 0 0 8127.09 7968.24 92.77 o 13 0 0 50.36 74.93 7.94 o 14 0 0 955.89 988.30 24.23 o 15 0 0 2824.87 2851.55 50.85 o 16 0 0 5.16 18.63 10.05 o 17 0 0 127.71 110.66 17.30 o 18 0 0 1100.74 1141.03 87.51 o 19 0 0 139.11 44.60 29.45 o 20 0 0 35.67 19.62 27.69 o 21 0 0 30.91 -16.31 20.05 o 22 0 0 50.07 28.62 32.36 o 23 0 0 29.77 51.76 36.76 o 24 0 0 186.52 180.34 58.21 o 1 1 0 125.30 105.56 3.73 o 2 1 0 9485.76 8866.23 60.83 o 3 1 0 768.42 705.44 7.46 o 4 1 0 8378.47 8135.58 54.14 o 5 1 0 71.89 75.97 3.33 o 6 1 0 2389.42 2396.84 21.39 o 7 1 0 1626.19 1787.88 18.13 o 8 1 0 15193.46 15593.17 106.49 o 9 1 0 60.89 56.69 3.89 o 10 1 0 4550.74 4517.73 43.39 o 11 1 0 215.08 240.54 7.91 o 12 1 0 15.32 17.30 3.50 o 13 1 0 686.70 716.59 14.00 o 14 1 0 40.27 39.74 6.09 o 15 1 0 4094.37 4088.32 50.32 o 16 1 0 198.80 196.56 15.16 o 17 1 0 387.89 396.42 33.87 o 18 1 0 36.05 4.20 33.09 o 19 1 0 224.23 213.79 42.97 o 20 1 0 897.83 1053.85 72.41 o 21 1 0 818.05 918.40 66.15 o 22 1 0 831.75 838.86 66.56 o 23 1 0 87.28 68.14 46.05 o 0 2 0 5293.61 5210.85 54.39 o 1 2 0 3.24 -2.53 1.26 o 2 2 0 12903.94 12558.77 97.96 o 3 2 0 474.57 444.76 7.04 o 4 2 0 1305.68 1248.56 12.73 o 5 2 0 529.72 542.87 8.01 o 6 2 0 5957.02 6027.02 43.62 o 7 2 0 382.52 441.43 8.59 o 8 2 0 6307.75 6459.06 50.98 o 9 2 0 46.03 44.81 3.97 o 10 2 0 697.41 642.79 13.65 o 11 2 0 49.16 48.95 5.01 o 12 2 0 2230.60 2263.53 28.60 o 13 2 0 555.20 556.11 13.12 o 14 2 0 3735.33 3656.55 43.25 o 15 2 0 150.51 120.77 10.76 o 16 2 0 5.17 -6.19 5.28 o 17 2 0 1.68 3.50 7.86 o 18 2 0 392.12 292.39 40.04 o 19 2 0 718.31 795.91 57.47 o 20 2 0 370.76 295.51 40.57 o 21 2 0 376.16 453.39 50.52 o 22 2 0 278.86 321.53 83.22 o 23 2 0 1.12 -9.23 21.06 o 1 3 0 285.48 285.11 5.74 o 2 3 0 2828.58 2722.91 24.89 o 3 3 0 158.47 178.48 4.80 o 4 3 0 3529.20 3582.96 31.59 o 5 3 0 575.10 602.61 8.61 o 6 3 0 1.47 2.01 2.04 o 7 3 0 2065.23 2130.87 21.19 o 8 3 0 52.74 34.63 4.00 o 9 3 0 8.31 14.22 2.96 o 10 3 0 1065.09 1004.38 17.27 o 11 3 0 15.54 6.52 3.57 o 12 3 0 9.45 4.03 3.45 o 13 3 0 2018.49 1947.78 29.81 o 14 3 0 3893.64 4100.91 56.31 o 15 3 0 79.89 63.11 8.17 o 16 3 0 330.84 389.24 17.98 o 17 3 0 0.09 4.21 7.91 o 18 3 0 376.93 409.07 42.62 o 19 3 0 93.82 108.45 26.94 o 20 3 0 184.30 169.66 32.70 o 21 3 0 68.35 74.51 25.46 o 22 3 0 103.75 98.87 46.47 o 23 3 0 14.97 26.63 24.05 o 0 4 0 9177.89 9110.22 94.43 o 1 4 0 60.27 65.35 3.26 o 2 4 0 7690.39 7829.19 58.60 o 3 4 0 2996.23 2964.35 26.58 o 4 4 0 1003.43 1004.98 13.44 o 5 4 0 46.18 29.06 3.92 o 6 4 0 1958.05 1947.81 18.80 o 7 4 0 2626.01 2773.88 26.14 o 8 4 0 944.92 1053.71 14.78 o 9 4 0 2189.84 2251.53 26.96 o 10 4 0 157.23 179.49 8.16 o 11 4 0 11.71 13.97 4.52 o 12 4 0 1163.04 1154.72 22.05 o 13 4 0 56.03 55.60 6.92 o 14 4 0 3.15 9.00 5.74 o 15 4 0 273.31 307.96 15.61 o 16 4 0 7.86 7.26 6.82 o 17 4 0 40.11 47.92 17.92 o 18 4 0 14.26 -1.32 9.44 o 19 4 0 198.76 224.91 35.37 o 20 4 0 25.40 26.21 28.69 o 21 4 0 323.98 356.30 70.69 o 22 4 0 48.29 16.67 35.38 o 23 4 0 216.70 210.81 60.90 o 1 5 0 4683.65 4649.20 35.76 o 2 5 0 32.82 49.43 3.69 o 3 5 0 270.73 265.71 6.86 o 4 5 0 57.92 56.93 3.78 o 5 5 0 1146.37 1096.88 15.71 o 6 5 0 1990.05 2105.03 21.84 o 7 5 0 2604.06 2605.36 26.97 o 8 5 0 904.07 974.01 15.10 o 9 5 0 8.62 5.82 3.27 o 10 5 0 80.62 81.12 6.84 o 11 5 0 417.71 427.71 13.73 o 12 5 0 372.13 382.62 13.69 o 13 5 0 2.29 5.61 5.07 o 14 5 0 832.62 746.77 22.18 o 15 5 0 976.67 971.66 37.55 o 16 5 0 791.07 798.72 30.10 o 17 5 0 1198.54 1247.94 40.97 o 18 5 0 32.20 21.23 20.34 o 19 5 0 82.07 38.77 20.83 o 20 5 0 2.86 -9.97 22.10 o 21 5 0 30.77 -11.43 28.73 o 22 5 0 3.55 -19.30 31.18 o 0 6 0 3644.39 4280.00 52.50 o 1 6 0 5.55 13.57 2.72 o 2 6 0 10.42 2.82 2.98 o 3 6 0 1581.21 1408.79 16.65 o 4 6 0 68.61 66.06 4.24 o 5 6 0 105.09 104.84 5.32 o 6 6 0 1.50 18.93 3.24 o 7 6 0 711.47 714.57 12.58 o 8 6 0 785.10 844.07 17.57 o 9 6 0 3103.64 3068.60 39.73 o 10 6 0 414.98 418.73 13.25 o 11 6 0 220.23 203.73 11.24 o 12 6 0 265.45 249.83 16.05 o 13 6 0 49.22 26.27 7.59 o 14 6 0 144.98 97.90 11.66 o 15 6 0 353.18 461.59 35.02 o 16 6 0 95.80 71.23 17.10 o 17 6 0 9.45 7.68 20.45 o 18 6 0 3.79 12.21 18.45 o 19 6 0 34.24 46.08 22.34 o 20 6 0 5.87 2.33 19.26 o 21 6 0 1536.60 1912.89 138.82 o 22 6 0 14.57 -4.34 33.13 o 1 7 0 3350.85 3518.92 33.41 o 2 7 0 168.90 212.29 6.46 o 3 7 0 69.53 71.77 4.53 o 4 7 0 15.69 10.77 3.28 o 5 7 0 448.38 438.27 10.99 o 6 7 0 627.92 602.13 12.80 o 7 7 0 1253.03 1297.24 21.14 o 8 7 0 181.62 165.33 8.57 o 9 7 0 1971.73 1904.11 33.51 o 10 7 0 57.83 41.42 7.18 o 11 7 0 462.21 405.74 18.03 o 12 7 0 42.28 32.80 9.39 o 13 7 0 729.82 757.77 47.65 o 14 7 0 215.65 189.44 25.09 o 15 7 0 12.09 -5.95 10.38 o 16 7 0 45.51 81.48 19.66 o 17 7 0 1087.30 1195.21 69.60 o 18 7 0 12.57 17.22 18.94 o 19 7 0 265.23 409.49 48.64 o 20 7 0 4.97 -0.83 19.64 o 21 7 0 4.23 -5.91 30.77 o 0 8 0 3773.51 4298.87 60.98 o 1 8 0 6.29 13.38 3.69 o 2 8 0 23.09 27.45 4.48 o 3 8 0 1471.74 1423.92 21.43 o 4 8 0 92.73 80.06 5.44 o 5 8 0 1650.15 1667.11 33.13 o 6 8 0 652.16 655.60 15.92 o 7 8 0 1106.25 1152.21 21.80 o 8 8 0 236.74 233.05 14.05 o 9 8 0 250.05 231.74 15.78 o 10 8 0 673.11 728.40 23.83 o 11 8 0 157.55 97.13 12.97 o 12 8 0 23.30 8.06 9.22 o 13 8 0 175.72 191.85 18.28 o 14 8 0 193.87 133.43 26.78 o 15 8 0 223.25 228.89 25.08 o 16 8 0 134.66 96.26 27.71 o 17 8 0 624.56 718.78 58.34 o 18 8 0 163.34 122.48 49.42 o 19 8 0 266.54 345.64 47.19 o 20 8 0 113.69 119.84 44.61 o 21 8 0 700.09 866.05 97.79 o 1 9 0 601.00 615.81 16.64 o 2 9 0 210.37 237.91 10.20 o 3 9 0 1392.83 1414.06 25.41 o 4 9 0 9.41 7.58 5.29 o 5 9 0 2060.76 2016.40 34.60 o 6 9 0 713.55 668.20 19.85 o 7 9 0 3452.73 3498.91 51.30 o 8 9 0 0.47 3.20 6.83 o 9 9 0 571.77 571.31 23.24 o 10 9 0 14.47 21.66 8.38 o 11 9 0 9.64 14.93 9.20 o 12 9 0 55.78 54.45 12.89 o 13 9 0 2519.48 2516.10 91.03 o 14 9 0 4.49 7.61 14.20 o 15 9 0 6.26 7.18 19.82 o 16 9 0 36.83 52.10 23.71 o 17 9 0 12.89 38.03 23.22 o 18 9 0 35.99 49.64 26.14 o 19 9 0 49.57 22.09 25.25 o 20 9 0 0.03 7.34 23.28 o 0 10 0 0.51 22.32 13.02 o 1 10 0 25.67 10.53 8.95 o 2 10 0 162.72 151.06 17.05 o 3 10 0 558.67 523.82 22.69 o 4 10 0 135.07 151.87 15.97 o 5 10 0 13.09 11.66 7.10 o 6 10 0 3171.52 3252.61 52.35 o 7 10 0 377.20 438.10 22.21 o 8 10 0 2755.98 2611.01 50.81 o 9 10 0 1652.93 1720.07 43.22 o 10 10 0 47.82 26.49 10.95 o 11 10 0 45.15 32.54 10.83 o 12 10 0 4.50 30.72 12.73 o 13 10 0 1.20 29.17 15.79 o 14 10 0 6.92 14.39 15.91 o 15 10 0 175.81 183.06 48.36 o 16 10 0 19.48 19.28 21.73 o 17 10 0 309.52 186.68 63.96 o 18 10 0 42.76 41.94 27.41 o 19 10 0 10.93 -5.97 21.72 o 1 11 0 3.04 12.79 10.64 o 2 11 0 388.76 311.94 22.53 o 3 11 0 1127.08 1084.52 36.73 o 4 11 0 23.66 18.04 10.81 o 5 11 0 0.37 -3.95 7.91 o 6 11 0 131.57 146.30 16.62 o 7 11 0 17.67 28.55 12.02 o 8 11 0 1214.63 1195.66 39.46 o 9 11 0 260.67 261.67 24.59 o 10 11 0 89.42 97.27 17.35 o 11 11 0 177.67 194.63 28.04 o 12 11 0 48.43 48.35 19.39 o 13 11 0 12.02 -5.52 14.84 o 14 11 0 164.35 163.97 33.69 o 15 11 0 366.78 398.93 49.56 o 16 11 0 101.39 74.49 28.06 o 17 11 0 68.85 90.16 33.08 o 18 11 0 3.15 -6.85 23.71 o 0 12 0 488.07 492.14 83.27 o 1 12 0 573.87 512.56 42.08 o 2 12 0 895.97 845.53 38.95 o 3 12 0 1.77 8.35 12.92 o 4 12 0 387.47 379.30 54.88 o 5 12 0 62.13 88.68 28.50 o 6 12 0 223.60 230.35 34.59 o 7 12 0 256.76 155.47 44.68 o 8 12 0 96.20 91.35 25.44 o 9 12 0 34.48 8.35 34.21 o 10 12 0 4.41 21.93 32.58 o 11 12 0 364.82 201.93 53.12 o 12 12 0 53.34 36.07 23.93 o 13 12 0 16.49 10.56 21.87 o 14 12 0 9.11 25.33 21.53 o 15 12 0 98.85 110.63 32.93 o 16 12 0 35.96 32.64 26.88 o 1 13 0 15.04 22.71 19.80 o 2 13 0 0.05 -7.70 16.41 o 3 13 0 93.22 94.44 29.13 o 4 13 0 19.28 20.37 20.46 o 5 13 0 5.83 3.39 21.68 o 6 13 0 192.76 127.13 44.36 o 7 13 0 157.36 99.20 46.20 o 8 13 0 51.01 43.96 36.37 o 9 13 0 0.19 -15.42 28.12 o 10 13 0 270.76 242.72 60.83 o 11 13 0 4.75 5.32 36.83 o 12 13 0 56.03 40.56 40.99 o 13 13 0 17.42 23.19 36.32 o 14 13 0 2.10 52.10 43.66 o 15 13 0 0.13 -38.66 30.76 o 0 14 0 3.32 -30.70 26.69 o 1 14 0 270.51 262.30 39.11 o 2 14 0 292.99 209.89 36.26 o 3 14 0 606.51 687.47 54.26 o 4 14 0 5.65 30.72 22.05 o 5 14 0 91.99 81.48 40.37 o 6 14 0 261.20 119.95 44.68 o 7 14 0 161.59 143.14 51.73 o 8 14 0 188.18 208.44 60.09 o 9 14 0 91.91 73.39 48.08 o 10 14 0 354.08 333.41 70.50 o 11 14 0 40.12 0.15 39.26 o 12 14 0 0.38 43.72 41.28 o 13 14 0 66.09 64.31 44.65 o 1 15 0 30.19 23.60 26.75 o 2 15 0 105.22 97.23 32.63 o 3 15 0 14.95 23.19 29.45 o 4 15 0 78.43 103.88 47.40 o 5 15 0 134.46 271.46 63.51 o 6 15 0 36.21 6.12 34.90 o 7 15 0 19.64 19.49 35.68 o 8 15 0 2.63 -41.68 36.34 o 9 15 0 103.60 40.39 43.13 o 10 15 0 8.04 28.33 43.53 o 0 16 0 607.06 493.33 80.05 o 1 16 0 5.21 4.41 27.05 o 2 16 0 43.17 -25.31 24.19 o 3 16 0 45.21 39.73 43.79 o 4 16 0 17.32 12.27 37.03 o 5 16 0 41.41 47.63 41.32 o 6 16 0 196.71 151.03 55.93 o 7 16 0 12.37 3.38 38.16 o -24 1 1 42.31 25.98 27.12 o -23 1 1 43.82 60.60 27.23 o -22 1 1 535.11 548.89 73.95 o -21 1 1 21.17 -5.87 16.34 o -20 1 1 144.37 89.61 101.95 o -19 1 1 85.63 45.96 38.91 o -18 1 1 165.11 148.90 20.40 o -17 1 1 87.05 86.77 12.12 o -16 1 1 1840.29 1886.21 32.55 o -15 1 1 411.08 430.15 13.83 o -14 1 1 554.16 554.72 14.27 o -13 1 1 2.47 -0.04 2.88 o -12 1 1 1437.09 1371.95 19.48 o -11 1 1 163.34 162.44 7.30 o -10 1 1 99.61 107.83 7.33 o -9 1 1 1.95 -0.51 2.17 o -8 1 1 17.73 15.23 2.71 o -7 1 1 2246.95 2457.12 23.35 o -6 1 1 44.95 40.37 2.91 o -5 1 1 11562.11 11341.14 80.99 o -4 1 1 5.88 -3.28 1.64 o -3 1 1 589.04 527.04 6.57 o -2 1 1 1.57 -0.42 0.87 o -1 1 1 615.29 505.27 6.84 o 0 1 1 69.87 1.65 4.75 o 1 1 1 593.69 554.48 9.49 o 2 1 1 8.66 -1.96 0.98 o 3 1 1 2049.88 2023.99 20.53 o 4 1 1 12.63 9.58 1.60 o 5 1 1 6231.80 6066.77 40.64 o 6 1 1 386.05 374.63 6.21 o 7 1 1 50.71 97.11 4.05 o 8 1 1 3484.80 3614.06 29.13 o 9 1 1 1.18 5.26 1.99 o 10 1 1 0.04 1.34 2.27 o 11 1 1 1422.43 1392.54 19.42 o 12 1 1 19.76 15.45 3.72 o 13 1 1 2086.24 2098.01 26.30 o 14 1 1 1301.41 1416.12 23.61 o 15 1 1 1573.88 1537.97 35.03 o 16 1 1 0.72 6.24 6.36 o 17 1 1 112.40 109.82 16.57 o 18 1 1 239.46 280.63 37.72 o 19 1 1 0.29 19.91 18.11 o 20 1 1 159.16 194.29 34.88 o 21 1 1 4.84 9.63 19.14 o 22 1 1 6.72 -9.67 18.91 o 23 1 1 3.98 29.55 24.65 o -23 2 1 51.49 19.12 23.83 o -22 2 1 0.20 -1.52 18.81 o -21 2 1 363.10 389.98 47.26 o -20 2 1 98.92 117.85 124.36 o -19 2 1 33.18 26.94 17.96 o -18 2 1 115.06 88.70 18.39 o -17 2 1 71.70 90.14 13.34 o -16 2 1 21.40 29.93 7.17 o -15 2 1 52.34 55.21 7.02 o -14 2 1 138.47 159.65 8.90 o -13 2 1 1425.88 1406.11 23.17 o -12 2 1 778.40 776.70 16.15 o -11 2 1 3707.71 3625.31 39.93 o -10 2 1 144.19 140.89 6.71 o -9 2 1 437.52 467.11 10.46 o -8 2 1 1133.04 1277.33 15.59 o -7 2 1 672.88 712.02 11.10 o -6 2 1 1596.46 1553.58 16.12 o -5 2 1 8049.99 8119.44 54.04 o -4 2 1 870.85 840.22 9.20 o -3 2 1 11602.49 11595.71 77.33 o -2 2 1 811.51 778.41 8.77 o -1 2 1 33670.41 31837.16 249.61 o 0 2 1 194.18 173.24 5.54 o 1 2 1 4222.90 4427.51 37.23 o 2 2 1 334.62 344.16 6.15 o 3 2 1 3745.07 3421.24 29.86 o 4 2 1 2284.56 2290.72 21.63 o 5 2 1 755.99 772.10 10.04 o 6 2 1 2188.19 2428.67 25.22 o 7 2 1 27154.31 29831.42 188.36 o 8 2 1 273.61 259.61 6.86 o 9 2 1 1190.40 1336.21 22.17 o 10 2 1 8.48 9.54 2.77 o 11 2 1 7.13 10.12 3.08 o 12 2 1 128.74 107.01 7.25 o 13 2 1 385.10 384.63 10.73 o 14 2 1 1264.89 1287.80 25.36 o 15 2 1 273.18 235.64 13.40 o 16 2 1 405.73 373.44 20.77 o 17 2 1 11.08 5.32 8.30 o 18 2 1 267.14 276.23 37.22 o 19 2 1 364.84 352.49 43.18 o 20 2 1 70.91 46.24 22.51 o 21 2 1 170.15 136.78 31.82 o 22 2 1 13.60 8.06 21.20 o 23 2 1 22.98 12.64 23.96 o -23 3 1 15.27 -2.62 20.77 o -22 3 1 74.45 40.20 23.60 o -21 3 1 236.04 208.34 53.70 o -20 3 1 13.64 17.72 19.66 o -19 3 1 388.88 419.54 44.94 o -18 3 1 185.86 172.14 19.26 o -17 3 1 502.15 515.44 29.05 o -16 3 1 0.74 0.10 5.81 o -15 3 1 1737.54 1695.34 33.31 o -14 3 1 241.31 281.46 14.21 o -13 3 1 1704.15 1588.67 27.43 o -12 3 1 0.09 3.64 3.94 o -11 3 1 721.27 694.01 15.33 o -10 3 1 35.16 46.27 4.60 o -9 3 1 160.05 125.48 5.99 o -8 3 1 3064.04 3453.64 31.69 o -7 3 1 2065.65 2535.59 24.75 o -6 3 1 221.34 257.73 7.94 o -5 3 1 688.24 647.77 9.23 o -4 3 1 2249.81 2243.11 21.32 o -3 3 1 12390.83 11917.53 82.82 o -2 3 1 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