#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207205.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_2207205_Fobs loop_ _publ_author_name 'Li, Xue-Mei' 'Wan, Jun' 'Zhang, Shu-Sheng' 'Ouyang, Ping-Kai' _publ_section_title ; 3-(1H-Imidazol-1-yl)-1-phenylpropan-1-one ; _journal_coeditor_code DN6254 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3632 _journal_page_last o3633 _journal_volume 61 _journal_year 2005 _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 102.095 _cell_angle_gamma 90.000 _cell_length_a 12.5860 _cell_length_b 10.3777 _cell_length_c 8.0771 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file dn6254Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.82 _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 0 309.23 294.30 3.48 o 2 0 0 317.53 366.91 4.38 o 3 0 0 2526.73 2261.09 35.04 o 4 0 0 837.84 788.07 12.95 o 5 0 0 866.78 953.91 15.71 o 6 0 0 119.29 156.87 3.67 o 7 0 0 22.17 18.19 1.14 o 8 0 0 62.54 63.45 2.32 o 9 0 0 92.13 80.06 2.80 o 10 0 0 20.92 18.39 1.50 o 11 0 0 36.90 32.82 1.98 o 12 0 0 0.38 1.15 0.55 o 13 0 0 68.99 63.22 3.08 o 14 0 0 24.50 27.67 2.06 o 15 0 0 0.52 0.80 0.58 o 1 1 0 162.25 142.81 1.27 o 2 1 0 611.25 619.53 5.97 o 3 1 0 306.58 317.77 3.76 o 4 1 0 506.86 485.23 4.16 o 5 1 0 3737.61 3642.13 32.65 o 6 1 0 522.88 575.28 7.03 o 7 1 0 117.97 130.53 1.99 o 8 1 0 270.04 261.39 3.19 o 9 1 0 0.20 0.13 0.55 o 10 1 0 52.50 51.36 1.68 o 11 1 0 1.49 1.22 0.44 o 12 1 0 1.04 1.73 0.45 o 13 1 0 22.54 23.59 1.32 o 14 1 0 0.21 1.15 0.70 o 15 1 0 1.09 3.82 1.00 o 0 2 0 875.30 785.95 8.88 o 1 2 0 1965.78 1845.30 12.99 o 2 2 0 44.59 40.55 0.48 o 3 2 0 1458.26 1441.43 13.24 o 4 2 0 149.38 157.58 1.81 o 5 2 0 1267.84 1343.46 10.87 o 6 2 0 0.09 1.01 0.26 o 7 2 0 30.36 26.88 0.69 o 8 2 0 21.54 22.28 0.98 o 9 2 0 255.43 259.37 4.29 o 10 2 0 0.19 -0.22 0.37 o 11 2 0 0.25 0.76 0.44 o 12 2 0 0.02 0.44 0.37 o 13 2 0 0.29 0.81 0.43 o 14 2 0 3.69 7.66 0.91 o 1 3 0 56.76 47.12 0.64 o 2 3 0 20.81 17.37 0.33 o 3 3 0 472.85 480.08 3.71 o 4 3 0 348.18 349.87 3.19 o 5 3 0 45.30 44.42 0.75 o 6 3 0 55.26 48.35 0.91 o 7 3 0 47.81 47.86 1.18 o 8 3 0 101.08 93.95 2.15 o 9 3 0 474.65 481.73 6.88 o 10 3 0 76.62 80.80 2.20 o 11 3 0 34.82 29.82 1.37 o 12 3 0 63.76 58.30 2.01 o 13 3 0 0.11 0.20 0.38 o 14 3 0 0.05 -0.16 0.42 o 0 4 0 261.29 257.87 3.50 o 1 4 0 927.13 910.52 6.68 o 2 4 0 172.90 174.83 1.79 o 3 4 0 381.50 426.88 3.14 o 4 4 0 2161.26 2205.07 15.66 o 5 4 0 177.74 160.44 1.81 o 6 4 0 65.61 62.79 1.11 o 7 4 0 117.04 114.32 2.36 o 8 4 0 37.02 29.81 1.21 o 9 4 0 379.27 397.32 5.97 o 10 4 0 66.68 58.54 1.86 o 11 4 0 14.13 14.85 1.07 o 12 4 0 0.02 -0.01 0.57 o 13 4 0 0.93 0.94 0.45 o 14 4 0 13.97 17.70 1.31 o 1 5 0 119.88 111.16 1.33 o 2 5 0 357.06 378.23 3.13 o 3 5 0 72.81 95.30 1.04 o 4 5 0 643.62 683.32 5.33 o 5 5 0 27.97 22.00 0.64 o 6 5 0 20.26 15.15 0.85 o 7 5 0 32.32 33.79 1.25 o 8 5 0 55.40 56.44 3.44 o 9 5 0 101.09 110.86 2.63 o 10 5 0 23.92 21.91 1.16 o 11 5 0 7.63 7.76 0.88 o 12 5 0 6.03 4.93 0.76 o 13 5 0 2.99 4.21 0.71 o 0 6 0 4.22 3.58 0.41 o 1 6 0 113.45 111.67 1.23 o 2 6 0 401.69 426.37 3.54 o 3 6 0 166.68 184.94 1.73 o 4 6 0 7.35 9.91 0.40 o 5 6 0 44.59 44.94 1.01 o 6 6 0 17.48 14.13 0.82 o 7 6 0 34.71 33.82 1.33 o 8 6 0 127.72 121.63 2.75 o 9 6 0 14.77 12.68 0.98 o 10 6 0 0.03 -0.23 0.67 o 11 6 0 16.70 18.79 1.22 o 12 6 0 5.39 6.96 1.02 o 13 6 0 0.09 0.89 0.38 o 1 7 0 0.17 0.33 0.17 o 2 7 0 80.85 94.03 1.44 o 3 7 0 2.68 2.28 0.26 o 4 7 0 15.48 14.08 0.50 o 5 7 0 36.27 36.88 1.40 o 6 7 0 74.82 67.62 1.89 o 7 7 0 160.69 158.41 3.24 o 8 7 0 21.94 20.16 1.13 o 9 7 0 20.25 19.47 1.26 o 10 7 0 8.58 8.80 0.93 o 11 7 0 1.83 1.98 0.49 o 12 7 0 13.68 16.22 1.22 o 0 8 0 440.03 461.84 6.48 o 1 8 0 6.18 5.73 0.43 o 2 8 0 2.62 4.00 0.37 o 3 8 0 41.71 35.22 0.81 o 4 8 0 91.78 88.76 1.57 o 5 8 0 45.63 46.03 1.30 o 6 8 0 18.94 19.28 1.04 o 7 8 0 8.30 11.06 0.95 o 8 8 0 77.34 75.99 2.98 o 9 8 0 1.89 3.13 0.63 o 10 8 0 0.31 0.73 0.38 o 11 8 0 5.77 5.64 1.12 o 1 9 0 14.89 14.54 0.65 o 2 9 0 9.18 10.04 0.58 o 3 9 0 16.13 17.36 0.67 o 4 9 0 47.03 41.99 1.53 o 5 9 0 13.34 12.92 0.82 o 6 9 0 54.90 49.42 3.03 o 7 9 0 37.42 36.73 1.56 o 8 9 0 17.07 16.80 1.21 o 9 9 0 19.37 19.13 1.24 o 10 9 0 2.63 3.03 0.62 o 0 10 0 4.26 5.47 0.76 o 1 10 0 313.39 325.18 3.77 o 2 10 0 11.90 10.71 0.65 o 3 10 0 35.44 31.38 1.14 o 4 10 0 0.68 1.34 0.38 o 5 10 0 3.99 4.10 0.64 o 6 10 0 13.17 13.77 2.14 o 7 10 0 2.82 2.10 0.99 o 8 10 0 0.05 -0.30 0.30 o 9 10 0 2.04 3.39 0.60 o 1 11 0 93.07 93.65 1.79 o 2 11 0 83.63 85.49 3.50 o 3 11 0 4.78 4.38 0.57 o 4 11 0 19.35 20.03 1.25 o 5 11 0 4.21 3.38 0.69 o 6 11 0 0.68 0.64 0.42 o 7 11 0 0.00 0.29 0.34 o 0 12 0 6.01 5.90 0.82 o 1 12 0 15.68 12.43 1.07 o 2 12 0 0.01 0.32 0.57 o 3 12 0 1.28 2.42 0.44 o 4 12 0 26.99 28.90 2.06 o 5 12 0 14.28 15.00 0.99 o -15 1 1 0.11 0.49 0.44 o -14 1 1 0.15 0.31 0.61 o -13 1 1 0.04 -0.27 0.36 o -12 1 1 11.79 9.00 0.89 o -11 1 1 71.21 69.94 2.03 o -10 1 1 237.87 239.46 4.13 o -9 1 1 2.19 1.47 0.34 o -8 1 1 16.55 14.82 0.66 o -7 1 1 80.95 96.85 1.43 o -6 1 1 312.42 347.84 3.40 o -5 1 1 256.18 273.48 2.38 o -4 1 1 271.99 272.88 2.28 o -3 1 1 429.84 437.95 3.36 o -2 1 1 4485.96 3946.97 59.75 o -1 1 1 393.75 411.12 3.03 o 0 1 1 3422.90 2998.71 60.66 o 1 1 1 493.39 480.25 4.51 o 2 1 1 5786.04 4734.80 47.10 o 3 1 1 3091.39 2860.42 25.87 o 4 1 1 1799.34 1774.69 16.16 o 5 1 1 116.82 118.33 1.64 o 6 1 1 85.98 99.28 1.54 o 7 1 1 8.86 9.14 0.71 o 8 1 1 4.72 4.61 0.42 o 9 1 1 6.76 6.17 0.52 o 10 1 1 0.58 0.27 0.30 o 11 1 1 130.13 108.81 2.65 o 12 1 1 0.01 -0.06 0.38 o 13 1 1 0.12 -0.26 0.26 o 14 1 1 1.13 1.43 0.43 o -15 2 1 56.34 64.90 2.35 o -14 2 1 11.98 8.13 0.96 o -13 2 1 12.60 14.76 1.13 o -12 2 1 34.49 30.35 1.67 o -11 2 1 0.01 0.28 0.40 o -10 2 1 27.33 26.91 1.22 o -9 2 1 2.21 1.90 0.46 o -8 2 1 26.13 28.09 0.90 o -7 2 1 15.02 14.87 0.56 o -6 2 1 213.43 208.93 2.43 o -5 2 1 1.47 3.31 0.23 o -4 2 1 443.30 441.20 3.73 o -3 2 1 10.42 14.54 0.33 o -2 2 1 682.75 705.34 5.38 o -1 2 1 8583.51 7075.42 50.87 o 0 2 1 2223.64 2188.62 19.60 o 1 2 1 2475.47 2435.86 43.38 o 2 2 1 4192.79 3688.98 33.69 o 3 2 1 1317.08 1345.27 12.34 o 4 2 1 284.29 275.07 4.13 o 5 2 1 475.31 534.36 5.43 o 6 2 1 319.23 344.86 3.83 o 7 2 1 42.02 41.64 1.77 o 8 2 1 33.20 29.54 1.63 o 9 2 1 3.51 2.95 0.52 o 10 2 1 43.68 36.80 1.43 o 11 2 1 5.24 6.05 0.85 o 12 2 1 7.26 9.15 0.94 o 13 2 1 1.41 2.09 0.52 o 14 2 1 0.84 2.51 0.50 o -15 3 1 8.65 13.31 1.69 o -14 3 1 2.03 2.45 0.66 o -13 3 1 0.35 -0.13 0.42 o -12 3 1 36.30 31.52 1.44 o -11 3 1 2.03 1.18 0.42 o -10 3 1 137.10 140.27 2.98 o -9 3 1 20.43 19.75 0.94 o -8 3 1 14.08 14.04 0.65 o -7 3 1 49.81 47.19 1.15 o -6 3 1 521.00 572.95 5.19 o -5 3 1 313.75 332.24 3.23 o -4 3 1 56.00 65.24 0.71 o -3 3 1 527.04 523.28 5.43 o -2 3 1 93.61 90.71 0.86 o -1 3 1 601.26 630.10 6.11 o 0 3 1 1711.83 1693.11 15.36 o 1 3 1 0.00 0.41 0.19 o 2 3 1 1431.79 1420.43 11.30 o 3 3 1 13.45 13.18 0.43 o 4 3 1 1.02 1.37 0.21 o 5 3 1 100.01 92.98 1.44 o 6 3 1 770.85 788.18 9.28 o 7 3 1 645.65 662.93 6.81 o 8 3 1 27.58 27.34 1.14 o 9 3 1 35.48 36.43 1.39 o 10 3 1 4.88 7.40 0.78 o 11 3 1 5.79 7.04 0.81 o 12 3 1 0.65 0.60 0.41 o 13 3 1 0.12 0.27 0.33 o 14 3 1 16.14 20.98 1.34 o -14 4 1 0.34 1.20 0.47 o -13 4 1 2.55 3.08 0.80 o -12 4 1 0.10 -0.30 0.41 o -11 4 1 1.57 2.03 0.57 o -10 4 1 156.48 167.61 5.01 o -9 4 1 158.15 151.37 2.52 o -8 4 1 140.07 133.81 2.23 o -7 4 1 231.95 221.60 3.00 o -6 4 1 15.14 12.60 0.82 o -5 4 1 28.64 29.41 0.51 o -4 4 1 9.00 9.14 0.30 o -3 4 1 300.65 316.79 2.43 o -2 4 1 46.77 45.03 0.64 o -1 4 1 32.47 30.34 0.50 o 0 4 1 519.88 538.06 5.36 o 1 4 1 225.62 235.80 2.68 o 2 4 1 0.02 0.39 0.15 o 3 4 1 0.20 1.00 0.17 o 4 4 1 37.52 34.66 0.80 o 5 4 1 10.77 10.01 0.48 o 6 4 1 52.14 45.34 1.01 o 7 4 1 206.23 203.70 3.22 o 8 4 1 21.48 19.21 1.52 o 9 4 1 38.20 34.38 1.66 o 10 4 1 0.10 0.49 0.35 o 11 4 1 1.53 2.26 0.53 o 12 4 1 0.80 0.63 0.38 o 13 4 1 0.99 2.97 0.99 o 14 4 1 10.36 16.69 2.92 o -14 5 1 5.59 5.66 0.80 o -13 5 1 1.95 1.12 0.48 o -12 5 1 9.01 8.59 0.95 o -11 5 1 26.36 27.75 1.33 o -10 5 1 99.88 100.64 2.53 o -9 5 1 82.20 78.16 1.74 o -8 5 1 71.44 63.94 1.48 o -7 5 1 10.65 11.10 0.55 o -6 5 1 7.36 9.12 0.50 o -5 5 1 46.49 48.36 0.89 o -4 5 1 26.36 33.56 0.56 o -3 5 1 207.18 214.33 1.85 o -2 5 1 950.36 972.57 7.23 o -1 5 1 23.23 20.37 0.43 o 0 5 1 5.92 5.94 0.36 o 1 5 1 2.30 2.46 0.54 o 2 5 1 289.68 327.20 4.44 o 3 5 1 119.66 121.91 1.56 o 4 5 1 0.69 2.11 0.28 o 5 5 1 10.07 10.71 0.52 o 6 5 1 44.92 46.82 1.06 o 7 5 1 527.52 565.61 7.71 o 8 5 1 2.88 3.96 1.26 o 9 5 1 183.34 194.35 3.76 o 10 5 1 2.65 3.23 0.81 o 11 5 1 40.88 41.80 1.68 o 12 5 1 10.94 11.41 1.02 o 13 5 1 0.36 1.11 0.41 o -13 6 1 2.56 2.30 0.57 o -12 6 1 0.45 0.36 0.34 o -11 6 1 0.00 -0.09 0.69 o -10 6 1 6.81 6.86 1.52 o -9 6 1 88.18 81.76 3.70 o -8 6 1 24.95 26.82 1.00 o -7 6 1 30.50 31.48 0.87 o -6 6 1 32.87 28.36 1.14 o -5 6 1 2.52 1.96 0.27 o -4 6 1 441.57 483.25 3.70 o -3 6 1 111.81 125.25 1.69 o -2 6 1 1.35 3.21 0.23 o -1 6 1 1.47 2.07 0.23 o 0 6 1 188.22 182.80 2.01 o 1 6 1 1.84 1.89 0.28 o 2 6 1 31.29 38.28 0.94 o 3 6 1 182.13 192.32 2.25 o 4 6 1 42.62 41.36 0.88 o 5 6 1 70.45 61.12 1.26 o 6 6 1 11.24 11.54 0.82 o 7 6 1 41.13 38.53 1.44 o 8 6 1 433.02 451.99 6.72 o 9 6 1 151.94 151.29 3.28 o 10 6 1 3.44 4.43 0.70 o 11 6 1 12.14 12.44 1.05 o 12 6 1 0.25 0.95 0.37 o -12 7 1 4.01 3.32 0.95 o -11 7 1 0.72 1.25 0.52 o -10 7 1 0.80 1.71 0.56 o -9 7 1 34.40 34.29 1.48 o -8 7 1 151.00 149.76 3.16 o -7 7 1 96.29 86.32 1.55 o -6 7 1 21.01 21.13 0.72 o -5 7 1 28.17 25.04 1.12 o -4 7 1 2.75 2.95 0.34 o -3 7 1 19.04 22.07 0.73 o -2 7 1 280.28 277.53 2.99 o -1 7 1 21.29 23.46 0.79 o 0 7 1 1.02 0.87 0.34 o 1 7 1 0.27 1.03 0.40 o 2 7 1 10.57 12.41 0.58 o 3 7 1 413.92 451.50 4.44 o 4 7 1 0.78 0.90 0.23 o 5 7 1 3.04 3.23 0.38 o 6 7 1 0.01 -0.19 0.26 o 7 7 1 62.08 63.77 1.93 o 8 7 1 30.99 29.68 1.38 o 9 7 1 6.99 7.81 0.86 o 10 7 1 5.77 7.70 0.88 o 11 7 1 7.69 11.38 1.03 o 12 7 1 0.78 2.20 1.59 o -12 8 1 14.76 18.37 1.93 o -11 8 1 2.86 2.05 0.58 o -10 8 1 9.92 9.22 0.97 o -9 8 1 37.06 40.41 1.92 o -8 8 1 1.07 2.00 0.54 o -7 8 1 15.98 15.01 1.03 o -6 8 1 14.43 12.91 0.77 o -5 8 1 2.30 1.72 0.31 o -4 8 1 30.10 26.82 1.30 o -3 8 1 57.29 60.38 1.11 o -2 8 1 284.87 283.82 3.16 o -1 8 1 44.60 40.76 0.95 o 0 8 1 66.36 61.59 1.39 o 1 8 1 12.07 10.54 0.62 o 2 8 1 1.38 1.70 0.32 o 3 8 1 28.57 26.93 0.80 o 4 8 1 11.27 13.77 0.62 o 5 8 1 19.13 20.16 1.29 o 6 8 1 10.58 10.16 0.86 o 7 8 1 59.34 57.16 1.90 o 8 8 1 19.33 18.72 1.12 o 9 8 1 1.80 2.26 0.54 o 10 8 1 1.40 1.83 0.49 o 11 8 1 0.06 0.46 1.22 o -11 9 1 2.70 4.81 0.71 o -10 9 1 0.05 0.70 0.68 o -9 9 1 20.02 23.62 1.30 o -8 9 1 33.56 33.51 2.48 o -7 9 1 10.23 11.08 0.99 o -6 9 1 14.59 13.46 0.84 o -5 9 1 12.32 13.26 0.71 o -4 9 1 72.44 69.09 1.44 o -3 9 1 0.62 1.41 0.36 o -2 9 1 150.79 145.98 2.93 o -1 9 1 17.50 16.10 0.79 o 0 9 1 20.02 16.50 0.79 o 1 9 1 33.78 30.78 1.02 o 2 9 1 229.29 217.60 3.17 o 3 9 1 90.30 85.17 1.56 o 4 9 1 0.39 -0.01 0.25 o 5 9 1 1.15 2.16 0.73 o 6 9 1 0.05 0.41 0.33 o 7 9 1 15.17 13.61 1.39 o 8 9 1 14.45 17.53 1.13 o 9 9 1 1.86 1.49 0.49 o 10 9 1 2.49 3.72 0.62 o -9 10 1 16.19 17.66 1.29 o -8 10 1 4.05 3.57 0.66 o -7 10 1 4.75 3.99 0.62 o -6 10 1 8.71 9.64 0.93 o -5 10 1 0.02 0.26 0.28 o -4 10 1 1.86 2.34 0.39 o -3 10 1 14.14 13.45 0.72 o -2 10 1 4.34 5.07 0.60 o -1 10 1 0.03 0.28 0.36 o 0 10 1 141.86 144.14 2.56 o 1 10 1 50.50 52.61 1.44 o 2 10 1 19.66 18.11 2.25 o 3 10 1 1.80 2.26 0.42 o 4 10 1 20.79 19.97 0.97 o 5 10 1 9.87 9.93 0.79 o 6 10 1 1.81 1.47 0.83 o 7 10 1 11.44 11.83 1.04 o 8 10 1 1.64 1.58 0.47 o 9 10 1 18.03 21.75 1.24 o -7 11 1 7.20 6.15 0.77 o -6 11 1 4.03 4.52 1.49 o -5 11 1 23.27 23.67 1.58 o -4 11 1 0.10 0.07 0.50 o -3 11 1 5.62 5.29 0.54 o -2 11 1 1.51 1.49 0.53 o -1 11 1 166.23 156.24 2.84 o 0 11 1 9.95 10.65 0.79 o 1 11 1 0.02 -0.11 0.30 o 2 11 1 14.87 15.29 0.94 o 3 11 1 59.23 57.27 1.66 o 4 11 1 0.69 1.75 0.40 o 5 11 1 3.69 4.15 0.67 o 6 11 1 5.98 7.41 1.29 o 7 11 1 4.91 5.26 0.71 o -5 12 1 0.01 0.61 0.33 o -4 12 1 4.12 3.08 0.42 o -3 12 1 0.22 0.75 0.29 o -2 12 1 9.63 8.80 0.79 o -1 12 1 4.21 4.30 0.63 o 0 12 1 12.91 13.20 0.90 o 1 12 1 1.54 1.54 0.63 o 2 12 1 7.06 8.12 0.76 o 3 12 1 12.03 14.54 0.97 o 4 12 1 15.35 18.17 1.03 o -15 0 2 10.56 18.99 1.87 o -14 0 2 10.56 12.31 1.52 o -13 0 2 7.78 8.45 1.30 o -12 0 2 4.07 4.29 0.96 o -11 0 2 148.30 147.75 3.22 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