#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217395.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_2217395_Fobs loop_ _publ_author_name 'Wang, Xin' 'Zou, Xiao-Mao' 'Zhu, You-Quan' 'Hu, Xu-Hong' 'Yang, Hua-Zheng' _publ_section_title ; 4-[3-(Trifluoromethyl)phenyl]-5,6,7,8-tetrahydrocinnolin-3(2H)-one ; _journal_coeditor_code AT2529 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o464 _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 94.232 _cell_angle_gamma 90.000 _cell_length_a 8.9286 _cell_length_b 11.4427 _cell_length_c 27.4476 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file at2529Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071206B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.29 _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 0 156.65 236.27 15.31 o 4 0 0 4352.11 4536.30 75.57 o 6 0 0 844.07 821.79 37.93 o 8 0 0 26.68 33.57 30.81 o 10 0 0 98.67 57.56 38.96 o 1 1 0 1695.78 1526.67 29.66 o 3 1 0 18.78 39.55 7.89 o 5 1 0 84.11 64.96 13.44 o 7 1 0 149.55 225.26 22.30 o 9 1 0 102.76 72.93 43.99 o 0 2 0 49139.45 50087.49 557.26 o 2 2 0 3093.64 2523.53 35.63 o 4 2 0 2.93 -8.67 8.74 o 6 2 0 45.64 16.85 24.15 o 8 2 0 395.82 372.47 34.16 o 10 2 0 11.06 -48.50 32.34 o 1 3 0 177.89 246.99 11.25 o 3 3 0 122.74 149.61 10.16 o 5 3 0 260.44 313.92 21.66 o 7 3 0 5.97 -10.28 20.52 o 9 3 0 10.03 -45.12 37.15 o 0 4 0 8981.30 8424.44 115.22 o 2 4 0 134.94 153.42 12.46 o 4 4 0 96.65 51.16 11.18 o 6 4 0 35.44 36.83 19.19 o 8 4 0 144.66 134.78 32.69 o 10 4 0 0.20 1.62 39.04 o 1 5 0 598.93 707.42 19.68 o 3 5 0 825.28 848.80 31.88 o 5 5 0 64.49 60.03 19.41 o 7 5 0 952.15 1004.78 40.77 o 9 5 0 9.18 -35.41 37.33 o 0 6 0 1434.59 1428.35 42.12 o 2 6 0 13.42 -11.49 12.09 o 4 6 0 32.54 10.93 15.89 o 6 6 0 29.14 -4.18 22.04 o 8 6 0 234.53 270.40 44.20 o 1 7 0 2261.49 2457.01 66.23 o 3 7 0 25.85 19.58 15.79 o 5 7 0 55.16 96.78 22.19 o 7 7 0 231.60 296.90 69.96 o 9 7 0 7.11 -7.51 122.38 o 0 8 0 791.15 924.50 84.57 o 2 8 0 183.08 166.46 35.13 o 4 8 0 426.09 539.86 36.93 o 6 8 0 79.08 47.44 25.22 o 8 8 0 15.08 14.63 47.11 o 1 9 0 193.90 341.53 32.58 o 3 9 0 23.09 -6.53 23.46 o 5 9 0 223.83 216.55 34.45 o 7 9 0 6.94 -22.83 38.68 o 0 10 0 342.92 503.52 73.57 o 2 10 0 71.58 53.28 29.74 o 4 10 0 329.44 363.70 37.71 o 6 10 0 18.34 -5.98 30.67 o 1 11 0 2.34 -24.02 37.34 o 3 11 0 4.06 -19.89 34.00 o 5 11 0 0.35 -13.53 57.00 o 0 12 0 102.74 106.82 61.66 o 2 12 0 43.20 51.19 61.66 o 4 12 0 4.34 -59.01 40.86 o 1 13 0 18.13 -12.50 50.67 o 3 13 0 49.18 105.10 55.01 o -9 1 1 43.26 28.11 26.24 o -7 1 1 1.95 1.65 15.92 o -5 1 1 1386.90 1521.94 31.20 o -3 1 1 1828.20 1771.48 26.51 o -1 1 1 18886.20 18689.19 415.67 o 1 1 1 99.23 134.14 17.35 o 3 1 1 4754.62 5265.01 55.35 o 5 1 1 4041.73 4448.35 68.30 o 7 1 1 7.54 -3.98 17.33 o 9 1 1 118.36 120.17 26.23 o -10 2 1 109.36 69.46 36.08 o -8 2 1 4.00 -20.66 21.45 o -6 2 1 520.77 588.79 24.55 o -4 2 1 376.04 419.82 15.48 o -2 2 1 2355.57 2112.44 31.59 o 0 2 1 21489.32 19663.31 187.13 o 2 2 1 7269.80 6635.83 64.70 o 4 2 1 11.55 11.50 8.25 o 6 2 1 1.47 -5.95 14.23 o 8 2 1 19.75 29.44 20.49 o 10 2 1 7.34 24.22 36.37 o -9 3 1 13.60 -7.77 28.88 o -7 3 1 33.15 66.93 24.63 o -5 3 1 1250.37 1345.37 23.67 o -3 3 1 1.27 -8.36 6.86 o -1 3 1 9647.35 8845.33 81.47 o 1 3 1 1138.04 1160.62 19.14 o 3 3 1 149.51 201.02 11.47 o 5 3 1 838.07 738.68 27.57 o 7 3 1 493.73 474.16 34.95 o 9 3 1 182.68 234.02 59.32 o -10 4 1 4.75 -15.67 37.75 o -8 4 1 330.73 281.42 35.08 o -6 4 1 225.62 262.92 40.91 o -4 4 1 384.65 373.63 17.03 o -2 4 1 18.57 62.14 11.63 o 0 4 1 11.67 7.07 7.89 o 2 4 1 0.00 -9.90 8.80 o 4 4 1 302.86 462.99 22.18 o 6 4 1 688.05 681.77 55.59 o 8 4 1 104.96 95.15 29.12 o 10 4 1 0.02 0.52 40.33 o -9 5 1 12.09 -37.65 34.51 o -7 5 1 461.40 519.24 37.66 o -5 5 1 125.31 180.63 16.33 o -3 5 1 672.68 454.36 18.30 o -1 5 1 5.44 3.78 9.61 o 1 5 1 155.06 147.66 13.00 o 3 5 1 759.89 746.88 21.60 o 5 5 1 449.74 504.25 27.84 o 7 5 1 152.76 179.38 78.43 o 9 5 1 2.54 1.13 34.68 o -8 6 1 77.33 75.45 35.76 o -6 6 1 35.79 8.90 23.32 o -4 6 1 173.68 224.97 33.38 o -2 6 1 55.00 59.30 13.66 o 0 6 1 880.30 802.70 27.70 o 2 6 1 269.75 148.63 21.42 o 4 6 1 449.43 431.72 24.32 o 6 6 1 226.29 180.99 32.16 o 8 6 1 145.16 155.89 39.38 o -9 7 1 4.78 -45.82 42.46 o -7 7 1 91.02 66.04 34.22 o -5 7 1 712.12 673.43 59.84 o -3 7 1 77.87 64.50 16.90 o -1 7 1 75.81 121.92 17.55 o 1 7 1 81.89 97.80 16.47 o 3 7 1 124.53 122.81 31.38 o 5 7 1 240.06 227.22 23.09 o 7 7 1 443.58 349.92 63.01 o 9 7 1 9.15 -14.21 40.08 o -8 8 1 3.07 -26.98 37.14 o -6 8 1 75.10 42.89 25.79 o -4 8 1 63.14 24.75 23.94 o -2 8 1 2.24 2.05 17.19 o 0 8 1 7.80 12.93 17.32 o 2 8 1 36.67 45.20 22.21 o 4 8 1 136.85 64.37 24.81 o 6 8 1 591.42 599.28 40.64 o 8 8 1 12.38 16.77 40.94 o -7 9 1 8.59 -19.37 38.05 o -5 9 1 1449.16 1389.84 49.12 o -3 9 1 499.56 618.47 66.77 o -1 9 1 212.41 202.44 27.37 o 1 9 1 468.74 491.96 35.42 o 3 9 1 115.49 85.05 27.45 o 5 9 1 85.25 52.33 28.96 o 7 9 1 17.95 5.31 58.06 o -6 10 1 4.17 -1.64 30.63 o -4 10 1 232.73 292.92 35.72 o -2 10 1 67.96 74.84 34.94 o 0 10 1 8.80 31.59 34.33 o 2 10 1 136.31 107.00 31.31 o 4 10 1 256.65 133.47 40.41 o 6 10 1 1.26 -3.61 31.13 o -5 11 1 0.81 -2.22 36.86 o -3 11 1 0.08 3.33 39.09 o -1 11 1 0.06 -50.15 33.43 o 1 11 1 58.61 41.38 39.26 o 3 11 1 75.00 20.19 38.26 o 5 11 1 160.13 91.00 50.96 o -4 12 1 26.39 -23.14 45.46 o -2 12 1 96.40 58.06 44.95 o 0 12 1 4.82 44.18 44.64 o 2 12 1 16.08 -8.89 42.79 o 4 12 1 63.50 82.31 47.75 o -3 13 1 0.55 55.46 53.45 o -1 13 1 2.96 -67.79 47.70 o 1 13 1 18.37 46.72 70.84 o 3 13 1 1.76 34.81 53.94 o -10 0 2 8.14 46.96 40.89 o -8 0 2 648.94 588.30 50.64 o -6 0 2 167.58 240.96 74.45 o -4 0 2 4168.74 4378.88 73.05 o -2 0 2 34737.66 32781.97 1200.79 o 0 0 2 1154.35 1073.72 25.39 o 2 0 2 7717.61 7353.39 94.31 o 4 0 2 505.42 653.65 26.99 o 6 0 2 15.30 10.94 21.03 o 8 0 2 195.34 145.34 34.81 o 10 0 2 37.44 -18.70 59.00 o -9 1 2 0.61 4.88 24.03 o -7 1 2 1.70 9.82 16.43 o -5 1 2 20.40 10.66 11.71 o -3 1 2 3.28 19.96 7.26 o -1 1 2 1125.16 1044.35 42.18 o 1 1 2 2576.29 2210.61 43.97 o 3 1 2 55.34 40.48 8.42 o 5 1 2 963.87 894.45 28.12 o 7 1 2 312.98 353.85 34.11 o 9 1 2 148.24 201.59 30.05 o -10 2 2 0.39 -5.35 34.84 o -8 2 2 31.89 41.08 24.46 o -6 2 2 600.72 553.56 26.84 o -4 2 2 5128.78 5105.04 55.93 o -2 2 2 59.10 27.48 11.54 o 0 2 2 55.84 13.55 7.31 o 2 2 2 725.87 741.70 14.86 o 4 2 2 4007.74 4133.17 90.49 o 6 2 2 32.77 12.51 15.43 o 8 2 2 276.81 193.79 42.10 o 10 2 2 69.43 57.05 41.34 o -9 3 2 6.00 43.81 30.91 o -7 3 2 195.66 145.66 26.01 o -5 3 2 115.23 121.63 12.13 o -3 3 2 0.73 -14.67 9.78 o -1 3 2 3054.92 2811.24 39.55 o 1 3 2 507.44 431.18 16.34 o 3 3 2 761.44 756.52 18.65 o 5 3 2 571.91 573.90 24.65 o 7 3 2 0.16 -17.21 20.42 o 9 3 2 20.87 3.49 30.61 o -10 4 2 0.02 -51.53 51.85 o -8 4 2 17.61 20.02 26.87 o -6 4 2 171.26 195.52 26.84 o -4 4 2 67.73 23.31 9.93 o -2 4 2 1752.29 1732.52 29.00 o 0 4 2 442.54 536.90 14.76 o 2 4 2 191.07 259.50 18.95 o 4 4 2 2186.14 2461.47 33.60 o 6 4 2 32.53 67.08 21.33 o 8 4 2 179.31 123.51 46.03 o 10 4 2 47.52 87.32 82.68 o -9 5 2 1.86 7.42 36.06 o -7 5 2 134.96 81.50 23.80 o -5 5 2 93.45 92.69 14.72 o -3 5 2 117.07 73.62 14.76 o -1 5 2 2453.77 2640.85 38.44 o 1 5 2 1690.71 1573.71 27.77 o 3 5 2 892.13 820.80 22.39 o 5 5 2 357.89 348.14 19.91 o 7 5 2 173.19 153.35 32.55 o 9 5 2 37.46 71.22 43.21 o -8 6 2 336.93 358.50 46.28 o -6 6 2 0.00 7.63 29.39 o -4 6 2 204.89 217.58 20.42 o -2 6 2 1052.41 903.03 24.57 o 0 6 2 2787.53 2540.36 48.33 o 2 6 2 120.81 111.19 14.75 o 4 6 2 119.13 54.17 19.93 o 6 6 2 1.10 -14.04 68.00 o 8 6 2 59.00 74.59 39.39 o -9 7 2 1.70 4.35 41.75 o -7 7 2 0.59 26.70 29.74 o -5 7 2 274.94 316.17 32.61 o -3 7 2 23.64 -2.96 14.37 o -1 7 2 374.68 390.28 22.29 o 1 7 2 963.48 907.38 26.34 o 3 7 2 181.19 174.28 24.39 o 5 7 2 19.38 13.44 17.63 o 7 7 2 2.18 -7.76 31.93 o 9 7 2 2.08 -22.34 43.06 o -8 8 2 0.13 -56.90 37.94 o -6 8 2 143.84 122.09 27.98 o -4 8 2 264.68 317.23 32.52 o -2 8 2 61.59 14.54 17.23 o 0 8 2 566.81 612.38 27.61 o 2 8 2 202.95 166.02 28.55 o 4 8 2 235.17 240.47 30.03 o 6 8 2 0.19 -6.54 37.22 o 8 8 2 8.35 15.43 40.03 o -7 9 2 70.14 17.79 64.41 o -5 9 2 1776.65 1743.10 54.08 o -3 9 2 81.54 121.54 26.75 o -1 9 2 50.51 9.81 19.64 o 1 9 2 277.63 376.37 43.64 o 3 9 2 473.17 615.65 40.54 o 5 9 2 0.13 2.83 28.75 o 7 9 2 19.40 50.26 36.87 o -6 10 2 33.67 50.33 31.74 o -4 10 2 5.97 13.25 28.46 o -2 10 2 0.15 -46.91 31.72 o 0 10 2 149.50 172.49 52.88 o 2 10 2 20.67 -10.88 27.79 o 4 10 2 14.67 8.63 28.91 o 6 10 2 28.29 54.61 36.93 o -5 11 2 50.01 23.62 38.36 o -3 11 2 1.58 13.97 37.94 o -1 11 2 0.63 -31.61 35.86 o 1 11 2 0.12 24.78 39.53 o 3 11 2 3.18 -3.00 33.47 o 5 11 2 166.97 182.77 53.84 o -4 12 2 4.00 -30.21 51.63 o -2 12 2 10.74 7.94 59.35 o 0 12 2 74.73 76.09 48.26 o 2 12 2 17.32 64.78 48.62 o 4 12 2 98.64 54.58 47.22 o -3 13 2 31.36 56.52 54.55 o -1 13 2 11.42 -70.62 47.08 o 1 13 2 6.83 -19.17 50.28 o 3 13 2 0.94 -24.90 52.16 o -9 1 3 102.42 69.70 23.63 o -7 1 3 45.73 82.21 28.01 o -5 1 3 2257.97 2351.94 43.05 o -3 1 3 7019.69 6996.23 66.85 o -1 1 3 7364.14 7368.42 206.40 o 1 1 3 18679.59 17996.95 351.15 o 3 1 3 2817.13 2481.04 40.31 o 5 1 3 485.31 497.95 20.46 o 7 1 3 0.19 5.49 17.53 o 9 1 3 19.99 20.22 25.25 o -10 2 3 6.86 -30.51 35.14 o -8 2 3 184.56 197.27 32.70 o -6 2 3 5.93 -0.16 17.61 o -4 2 3 345.03 288.20 16.85 o -2 2 3 16.54 -1.24 8.23 o 0 2 3 493.05 235.09 8.56 o 2 2 3 15707.73 14934.97 146.83 o 4 2 3 3226.36 3702.18 40.88 o 6 2 3 1529.66 1467.43 35.98 o 8 2 3 441.28 439.73 59.92 o 10 2 3 31.48 20.48 37.88 o -9 3 3 34.02 22.37 30.08 o -7 3 3 19.84 2.48 20.29 o -5 3 3 757.95 700.68 19.94 o -3 3 3 175.93 112.12 14.20 o -1 3 3 40503.57 40532.73 401.58 o 1 3 3 510.39 429.61 34.15 o 3 3 3 13.43 3.73 7.27 o 5 3 3 168.60 245.54 19.77 o 7 3 3 470.02 541.81 42.22 o 9 3 3 16.50 32.47 60.54 o -10 4 3 0.17 18.09 36.45 o -8 4 3 66.06 88.56 29.08 o -6 4 3 766.66 740.84 30.89 o -4 4 3 579.27 583.88 17.68 o -2 4 3 253.03 293.77 30.46 o 0 4 3 16.97 16.80 8.68 o 2 4 3 1803.82 1817.45 27.90 o 4 4 3 2882.57 2866.40 37.09 o 6 4 3 177.12 216.24 26.24 o 8 4 3 0.00 20.15 31.80 o 10 4 3 2.17 -11.47 42.13 o -9 5 3 89.54 105.85 41.41 o -7 5 3 15.37 -8.47 21.68 o -5 5 3 129.30 91.00 14.83 o -3 5 3 670.17 778.10 23.33 o -1 5 3 484.62 535.42 18.17 o 1 5 3 24.22 15.79 9.59 o 3 5 3 844.21 959.23 25.15 o 5 5 3 437.39 520.21 25.58 o 7 5 3 132.91 137.43 32.68 o 9 5 3 3.28 -28.98 35.43 o -8 6 3 24.60 18.23 33.54 o -6 6 3 9.54 23.02 19.33 o -4 6 3 65.77 97.22 17.77 o -2 6 3 23.45 8.00 12.80 o 0 6 3 12.38 41.50 11.96 o 2 6 3 651.71 669.89 21.49 o 4 6 3 820.93 806.92 31.68 o 6 6 3 53.36 57.05 26.53 o 8 6 3 2.16 5.08 36.41 o -9 7 3 45.89 43.57 42.56 o -7 7 3 0.95 -24.39 26.76 o -5 7 3 110.40 157.67 23.98 o -3 7 3 267.79 255.69 22.45 o -1 7 3 1249.26 1276.93 30.99 o 1 7 3 471.22 565.71 24.37 o 3 7 3 231.15 369.41 36.04 o 5 7 3 2.46 9.47 29.26 o 7 7 3 25.84 -16.88 41.34 o -8 8 3 84.31 134.90 44.03 o -6 8 3 313.97 299.52 53.41 o -4 8 3 56.30 39.24 19.45 o -2 8 3 335.85 365.14 32.24 o 0 8 3 221.92 185.60 19.94 o 2 8 3 38.13 11.32 23.62 o 4 8 3 653.14 757.33 42.99 o 6 8 3 3.75 13.92 29.40 o 8 8 3 17.96 56.82 40.37 o -7 9 3 9.51 -22.26 36.04 o -5 9 3 406.90 374.76 39.68 o -3 9 3 165.32 149.80 37.99 o -1 9 3 111.12 120.96 33.43 o 1 9 3 49.70 94.62 26.18 o 3 9 3 163.40 88.53 27.33 o 5 9 3 13.58 -51.16 42.18 o 7 9 3 36.20 -8.14 39.84 o -6 10 3 100.88 77.32 33.99 o -4 10 3 18.95 -24.79 29.07 o -2 10 3 36.34 14.88 33.94 o 0 10 3 253.15 312.05 40.06 o 2 10 3 130.68 142.98 36.48 o 4 10 3 47.22 16.54 30.85 o 6 10 3 1.99 -21.39 35.53 o -5 11 3 4.45 -40.57 41.26 o -3 11 3 0.00 -57.28 38.19 o -1 11 3 36.91 38.13 37.05 o 1 11 3 20.37 -21.45 36.35 o 3 11 3 34.38 -8.13 31.66 o 5 11 3 420.25 448.32 60.34 o -4 12 3 24.36 -5.52 43.79 o -2 12 3 14.49 23.61 45.19 o 0 12 3 26.38 57.52 65.34 o 2 12 3 52.63 83.88 46.90 o 4 12 3 171.82 177.60 83.53 o -3 13 3 1.12 15.00 52.75 o -1 13 3 20.10 9.41 50.92 o 1 13 3 8.68 -2.65 50.12 o -10 0 4 7.87 -9.44 38.76 o -8 0 4 660.99 711.29 49.23 o -6 0 4 38.05 36.90 21.33 o -4 0 4 7220.27 7593.28 82.65 o -2 0 4 106463.11 112285.57 1787.13 o 0 0 4 6967.25 7151.66 130.19 o 2 0 4 9983.71 9866.56 123.06 o 4 0 4 749.52 754.88 48.58 o 6 0 4 57.74 44.89 25.24 o 8 0 4 95.72 155.72 38.02 o 10 0 4 53.15 89.50 44.17 o -9 1 4 0.26 -25.17 24.63 o -7 1 4 1.55 0.45 16.51 o -5 1 4 930.90 997.14 19.99 o -3 1 4 544.16 607.43 13.04 o -1 1 4 2309.77 1797.51 22.41 o 1 1 4 8296.35 7814.57 97.13 o 3 1 4 545.35 569.45 16.74 o 5 1 4 530.93 603.07 24.15 o 7 1 4 160.21 110.87 21.93 o 9 1 4 24.06 23.32 28.67 o -10 2 4 6.16 -1.37 34.24 o -8 2 4 160.12 145.88 29.32 o -6 2 4 873.45 914.53 34.39 o -4 2 4 742.51 726.21 18.46 o -2 2 4 7968.68 7856.98 150.32 o 0 2 4 32072.03 31089.55 292.75 o 2 2 4 2249.06 2056.53 27.08 o 4 2 4 259.08 282.48 21.14 o 6 2 4 829.48 822.48 28.37 o 8 2 4 231.86 275.68 32.29 o 10 2 4 0.60 23.02 34.68 o -9 3 4 7.69 -14.37 28.39 o -7 3 4 14.71 30.69 20.91 o -5 3 4 463.86 384.59 30.42 o -3 3 4 47.66 24.58 11.88 o -1 3 4 14621.25 14530.25 196.61 o 1 3 4 3961.24 3783.18 64.42 o 3 3 4 8673.16 8447.53 82.35 o 5 3 4 136.90 214.77 17.58 o 7 3 4 713.01 727.64 55.51 o 9 3 4 144.38 200.43 42.88 o -10 4 4 0.76 -50.70 33.80 o -8 4 4 14.09 -4.37 25.15 o -6 4 4 376.17 327.72 27.79 o -4 4 4 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