#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219133.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_2219133_Fobs loop_ _publ_author_name 'Lu, Wen-Chang' 'Yu, Guang-Ao' 'Cao, Xiu-Fang' 'Jin, Shan' 'Liu, Sheng-Hua' _publ_section_title ; N-[2-(4-Chlorophenyl)propanoyl]-1-methylbornane-10,2-sultam ; _journal_coeditor_code PV2086 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1539 _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 109.477 _cell_angle_gamma 90.000 _cell_length_a 24.6517 _cell_length_b 7.6430 _cell_length_c 22.1608 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file pv2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071018am in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 430.22 _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 26622.52 27332.24 200.43 o 4 0 0 62692.34 64416.14 231.83 o 6 0 0 24517.89 25898.17 426.77 o 8 0 0 21.73 16.63 7.25 o 10 0 0 35947.18 41064.89 656.57 o 12 0 0 11961.22 12386.33 144.76 o 14 0 0 785.71 716.17 39.40 o 16 0 0 930.63 1091.60 52.23 o 18 0 0 155.26 154.69 27.55 o 20 0 0 3139.32 3020.03 97.12 o 22 0 0 112.04 172.30 33.19 o 24 0 0 720.38 818.35 59.56 o 26 0 0 215.84 219.29 41.07 o 28 0 0 1.25 0.00 35.42 o 1 1 0 20.98 31.21 3.56 o 3 1 0 241.01 253.51 6.86 o 5 1 0 15503.98 17338.41 146.33 o 7 1 0 1079.72 1215.68 16.83 o 9 1 0 9111.89 10180.17 302.51 o 11 1 0 2449.20 2553.99 420.29 o 13 1 0 357.91 345.04 25.85 o 15 1 0 298.60 318.54 22.05 o 17 1 0 54.74 36.33 11.84 o 19 1 0 1111.25 916.19 38.22 o 21 1 0 470.85 445.29 32.50 o 23 1 0 37.96 41.12 15.28 o 25 1 0 54.56 48.38 17.46 o 27 1 0 43.97 69.80 28.26 o 29 1 0 15.01 50.50 23.39 o 0 2 0 17733.96 18646.51 258.74 o 2 2 0 7561.09 8045.16 81.75 o 4 2 0 1506.01 1498.24 28.15 o 6 2 0 11092.03 13227.50 126.41 o 8 2 0 142.40 120.97 8.82 o 10 2 0 2751.28 3029.84 37.59 o 12 2 0 1354.01 1140.65 26.15 o 14 2 0 309.37 288.47 17.88 o 16 2 0 228.06 239.73 25.47 o 18 2 0 56.69 57.95 17.14 o 20 2 0 629.11 608.24 39.90 o 22 2 0 60.27 54.69 24.58 o 24 2 0 75.15 103.98 23.39 o 26 2 0 167.99 79.59 59.84 o 28 2 0 37.62 4.59 25.19 o 1 3 0 134.24 118.98 10.26 o 3 3 0 1904.07 1919.40 37.36 o 5 3 0 50.69 76.93 6.31 o 7 3 0 339.66 251.32 11.66 o 9 3 0 211.74 248.96 13.11 o 11 3 0 499.95 525.53 18.68 o 13 3 0 57.34 44.63 9.41 o 15 3 0 5827.67 5690.60 97.73 o 17 3 0 4827.15 4418.76 89.47 o 19 3 0 152.76 173.73 25.24 o 21 3 0 756.49 770.05 82.93 o 23 3 0 183.78 198.34 40.01 o 25 3 0 27.84 39.21 45.36 o 27 3 0 102.41 90.20 35.29 o 0 4 0 188.12 161.02 12.69 o 2 4 0 1543.49 1542.40 36.14 o 4 4 0 5917.78 6271.25 106.26 o 6 4 0 5546.61 5820.76 79.35 o 8 4 0 6268.45 6201.40 160.52 o 10 4 0 3767.33 4091.50 111.61 o 12 4 0 2481.02 2357.75 50.54 o 14 4 0 12.54 7.43 11.43 o 16 4 0 48.29 44.92 21.99 o 18 4 0 239.37 237.48 39.04 o 20 4 0 190.41 249.65 40.91 o 22 4 0 653.80 698.85 60.72 o 24 4 0 2.05 16.52 24.41 o 26 4 0 69.35 76.06 43.20 o 1 5 0 562.89 548.11 39.08 o 3 5 0 1259.03 1327.50 38.57 o 5 5 0 2199.36 2095.95 64.11 o 7 5 0 1514.94 1434.85 46.00 o 9 5 0 624.54 698.27 32.99 o 11 5 0 2444.94 2222.83 53.25 o 13 5 0 306.44 344.83 26.37 o 15 5 0 1466.35 1372.18 53.66 o 17 5 0 310.78 340.39 44.54 o 19 5 0 372.92 316.24 45.99 o 21 5 0 24.79 21.08 24.07 o 23 5 0 4.86 29.79 28.02 o 25 5 0 4.49 10.97 35.42 o 0 6 0 8177.20 7483.15 208.20 o 2 6 0 1958.08 1737.62 72.98 o 4 6 0 1163.65 1023.56 59.18 o 6 6 0 4884.72 4689.10 117.27 o 8 6 0 2029.39 1961.13 63.67 o 10 6 0 0.06 0.00 12.82 o 12 6 0 92.56 78.47 30.59 o 14 6 0 558.02 588.44 39.57 o 16 6 0 315.68 347.63 46.85 o 18 6 0 1626.94 1513.50 81.69 o 20 6 0 356.95 384.09 54.04 o 22 6 0 0.93 1.63 25.30 o 1 7 0 304.44 247.92 38.70 o 3 7 0 150.25 148.72 31.48 o 5 7 0 57.79 65.02 25.08 o 7 7 0 2247.24 2001.99 85.50 o 9 7 0 333.59 350.49 36.89 o 11 7 0 238.74 232.87 32.09 o 13 7 0 28.97 17.34 21.53 o 15 7 0 0.42 17.05 24.08 o 17 7 0 156.22 154.64 54.43 o 19 7 0 75.77 56.15 43.20 o 0 8 0 112.92 103.67 44.06 o 2 8 0 90.26 113.56 33.18 o 4 8 0 41.13 84.99 28.69 o 6 8 0 516.99 499.46 56.72 o 8 8 0 289.15 342.68 39.61 o 10 8 0 0.38 23.35 18.96 o 12 8 0 313.46 368.58 42.66 o 14 8 0 485.38 493.58 60.06 o 16 8 0 20.44 0.00 38.88 o 1 9 0 385.47 393.48 75.16 o 3 9 0 679.28 714.07 66.54 o 5 9 0 0.16 10.29 29.80 o 7 9 0 56.76 81.69 24.63 o 9 9 0 319.46 375.41 44.48 o 11 9 0 72.37 129.43 31.06 o -29 1 1 0.09 4.57 20.41 o -27 1 1 16.30 38.47 17.44 o -25 1 1 19.27 26.89 15.66 o -23 1 1 94.04 105.81 20.41 o -21 1 1 111.93 107.59 19.68 o -19 1 1 4047.03 3588.31 71.36 o -17 1 1 120.29 173.02 19.58 o -15 1 1 9.60 20.33 8.77 o -13 1 1 7572.06 8529.81 177.70 o -11 1 1 4169.00 4149.41 94.77 o -9 1 1 17596.35 19567.08 321.44 o -7 1 1 14828.72 15950.41 195.45 o -5 1 1 958.82 731.94 13.03 o -3 1 1 80309.41 82354.93 1794.82 o -1 1 1 24272.18 26048.54 233.93 o 1 1 1 34997.41 37705.35 819.93 o 3 1 1 3182.60 3071.31 25.02 o 5 1 1 23.49 24.60 3.56 o 7 1 1 209.70 258.75 9.27 o 9 1 1 398.99 499.26 35.76 o 11 1 1 5924.70 6723.89 214.47 o 13 1 1 7507.58 7467.70 216.87 o 15 1 1 3.46 15.94 9.04 o 17 1 1 1817.90 1919.36 80.80 o 19 1 1 0.36 29.56 12.18 o 21 1 1 728.75 728.62 37.18 o 23 1 1 80.12 136.18 22.58 o 25 1 1 172.44 208.03 31.72 o 27 1 1 33.22 56.85 21.82 o 29 1 1 0.54 0.00 20.71 o -28 2 1 31.57 26.63 20.01 o -26 2 1 425.44 375.98 90.98 o -24 2 1 24.16 53.78 18.42 o -22 2 1 294.09 328.75 34.54 o -20 2 1 844.87 742.15 43.18 o -18 2 1 206.04 237.49 27.04 o -16 2 1 2434.43 2248.74 60.74 o -14 2 1 2253.59 2309.84 43.55 o -12 2 1 246.30 333.11 14.13 o -10 2 1 6562.25 7764.43 98.00 o -8 2 1 102.93 83.77 7.51 o -6 2 1 5519.96 5998.30 60.67 o -4 2 1 7146.20 7090.78 422.26 o -2 2 1 50366.16 54781.64 383.91 o 0 2 1 12986.93 14873.45 140.78 o 2 2 1 10677.06 12329.54 128.65 o 4 2 1 20680.81 22409.41 156.99 o 6 2 1 1303.97 1104.55 20.58 o 8 2 1 5605.78 5497.13 66.94 o 10 2 1 7886.47 8823.89 126.73 o 12 2 1 104.91 138.75 10.78 o 14 2 1 2084.29 2335.85 83.79 o 16 2 1 4436.44 4144.83 140.86 o 18 2 1 863.13 763.18 41.03 o 20 2 1 427.20 519.96 37.42 o 22 2 1 31.08 65.23 19.65 o 24 2 1 33.97 55.93 18.16 o 26 2 1 3.87 19.39 18.03 o 28 2 1 26.88 3.25 18.85 o -27 3 1 4.85 7.34 26.27 o -25 3 1 120.26 112.32 32.57 o -23 3 1 166.38 182.77 37.25 o -21 3 1 31.85 46.97 23.12 o -19 3 1 2932.12 2617.87 73.12 o -17 3 1 148.14 175.40 24.24 o -15 3 1 769.18 769.27 29.69 o -13 3 1 221.41 265.89 15.54 o -11 3 1 48.87 62.95 8.86 o -9 3 1 3693.49 4218.94 60.87 o -7 3 1 6269.53 6565.69 62.47 o -5 3 1 5725.58 6437.25 105.21 o -3 3 1 6.06 24.62 7.84 o -1 3 1 6534.90 7113.94 64.64 o 1 3 1 2231.80 2211.06 58.09 o 3 3 1 230.69 198.64 14.34 o 5 3 1 2747.78 3372.23 68.64 o 7 3 1 1079.40 1161.19 23.97 o 9 3 1 1574.32 1432.67 32.26 o 11 3 1 779.09 781.30 22.99 o 13 3 1 7563.23 7663.36 134.39 o 15 3 1 222.21 234.19 25.26 o 17 3 1 233.24 250.53 27.57 o 19 3 1 145.53 173.74 25.65 o 21 3 1 1.97 8.59 20.66 o 23 3 1 131.48 137.69 33.57 o 25 3 1 97.04 120.06 34.66 o 27 3 1 20.12 11.16 27.39 o -26 4 1 364.00 410.78 57.73 o -24 4 1 22.54 32.69 26.78 o -22 4 1 553.31 651.91 58.83 o -20 4 1 198.55 238.50 40.91 o -18 4 1 26.16 39.48 21.89 o -16 4 1 1148.07 1076.62 60.15 o -14 4 1 4.55 0.00 8.61 o -12 4 1 776.33 757.06 29.81 o -10 4 1 131.89 146.45 16.14 o -8 4 1 18.77 10.30 10.40 o -6 4 1 467.14 469.43 23.99 o -4 4 1 4879.56 4541.66 119.30 o -2 4 1 7559.19 7220.46 82.28 o 0 4 1 952.99 1009.66 19.44 o 2 4 1 4301.94 4748.02 66.18 o 4 4 1 1362.02 1156.16 34.57 o 6 4 1 2780.35 2629.72 47.91 o 8 4 1 1271.28 888.23 227.78 o 10 4 1 1263.81 1093.42 51.21 o 12 4 1 268.30 295.25 21.98 o 14 4 1 652.93 665.27 35.68 o 16 4 1 4478.16 4195.12 116.31 o 18 4 1 879.82 829.86 64.36 o 20 4 1 344.03 296.20 44.90 o 22 4 1 299.85 325.83 49.04 o 24 4 1 61.83 96.45 60.04 o 26 4 1 0.15 21.99 25.91 o -25 5 1 452.21 477.36 63.21 o -23 5 1 88.86 116.22 36.03 o -21 5 1 135.05 139.07 35.43 o -19 5 1 74.69 110.51 29.76 o -17 5 1 674.51 657.35 52.36 o -15 5 1 137.12 127.82 26.89 o -13 5 1 248.31 269.03 23.98 o -11 5 1 646.13 592.34 65.96 o -9 5 1 4.51 10.68 9.64 o -7 5 1 0.42 5.00 9.48 o -5 5 1 4255.53 4140.84 116.91 o -3 5 1 56.46 53.00 12.19 o -1 5 1 7429.23 7527.12 132.56 o 1 5 1 2815.74 2717.64 97.62 o 3 5 1 776.51 762.03 30.11 o 5 5 1 386.64 383.23 24.81 o 7 5 1 534.04 621.84 27.44 o 9 5 1 435.71 406.13 25.05 o 11 5 1 181.48 190.73 21.21 o 13 5 1 55.26 75.29 15.57 o 15 5 1 1553.58 1626.11 85.38 o 17 5 1 61.65 58.73 24.60 o 19 5 1 394.28 432.95 51.88 o 21 5 1 81.86 70.08 29.15 o 23 5 1 55.61 87.42 31.35 o 25 5 1 5.35 26.09 27.18 o -22 6 1 104.58 113.17 35.41 o -20 6 1 8.90 13.74 25.02 o -18 6 1 359.93 441.92 53.66 o -16 6 1 26.62 36.05 23.23 o -14 6 1 489.68 562.50 41.97 o -12 6 1 369.45 307.80 64.72 o -10 6 1 329.40 380.77 34.15 o -8 6 1 2477.60 2358.86 89.41 o -6 6 1 1064.50 914.52 82.50 o -4 6 1 356.92 374.79 53.13 o -2 6 1 3979.16 3472.00 101.38 o 0 6 1 840.05 764.01 50.08 o 2 6 1 438.36 367.86 40.91 o 4 6 1 423.96 409.14 54.86 o 6 6 1 916.65 946.15 55.28 o 8 6 1 637.19 617.34 38.21 o 10 6 1 56.77 34.95 23.73 o 12 6 1 257.64 211.98 24.94 o 14 6 1 40.17 41.41 17.68 o 16 6 1 512.21 491.05 52.88 o 18 6 1 78.92 113.49 32.47 o 20 6 1 69.89 106.70 33.19 o 22 6 1 7.88 15.51 28.02 o -21 7 1 14.62 21.60 38.01 o -19 7 1 399.54 506.25 88.98 o -17 7 1 346.32 346.43 75.16 o -15 7 1 1.72 17.94 21.63 o -13 7 1 597.37 687.73 44.06 o -11 7 1 378.22 454.99 40.67 o -9 7 1 51.47 73.00 25.66 o -7 7 1 77.69 58.98 23.66 o -5 7 1 2.96 0.00 17.40 o -3 7 1 16.03 21.86 21.02 o -1 7 1 688.45 669.61 51.30 o 1 7 1 46.83 56.63 23.23 o 3 7 1 527.73 549.91 49.65 o 5 7 1 1252.93 1252.57 68.67 o 7 7 1 17.58 25.23 16.23 o 9 7 1 147.02 194.24 36.42 o 11 7 1 24.49 32.39 17.83 o 13 7 1 497.52 319.81 226.78 o 15 7 1 572.39 679.68 56.70 o 17 7 1 122.00 161.55 55.29 o 19 7 1 371.53 439.73 85.53 o -16 8 1 128.15 260.04 69.11 o -14 8 1 710.86 754.71 63.22 o -12 8 1 402.87 518.35 47.85 o -10 8 1 498.34 478.16 45.69 o -8 8 1 2004.43 2007.51 94.34 o -6 8 1 171.64 270.42 44.21 o -4 8 1 453.70 517.60 57.11 o -2 8 1 796.55 765.20 60.15 o 0 8 1 414.38 427.67 53.14 o 2 8 1 981.16 977.96 66.58 o 4 8 1 2133.16 1868.13 90.31 o 6 8 1 29.97 8.48 21.97 o 8 8 1 12.50 24.41 18.17 o 10 8 1 605.91 650.80 49.50 o 12 8 1 156.03 217.52 34.23 o 14 8 1 167.91 231.53 46.22 o 16 8 1 313.15 309.28 76.89 o -11 9 1 113.23 159.51 33.28 o -9 9 1 0.12 0.00 19.64 o -7 9 1 51.06 45.85 30.71 o -5 9 1 264.60 298.71 57.88 o -3 9 1 68.00 82.07 38.01 o -1 9 1 57.04 65.22 31.15 o 1 9 1 271.14 323.87 50.98 o 3 9 1 189.11 167.78 50.97 o 5 9 1 23.92 25.49 25.66 o 7 9 1 121.12 144.74 32.12 o 9 9 1 179.20 220.74 35.24 o 11 9 1 3.78 15.45 23.60 o -30 0 2 48.91 70.89 32.59 o -28 0 2 1095.42 1150.04 75.35 o -26 0 2 238.60 294.65 45.71 o -24 0 2 220.28 295.73 54.86 o -22 0 2 501.56 481.05 47.27 o -20 0 2 144.09 166.41 30.01 o -18 0 2 3647.91 3163.74 438.86 o -16 0 2 5499.81 5419.55 109.01 o -14 0 2 981.98 1048.25 49.24 o -12 0 2 17969.78 19972.23 175.78 o -10 0 2 18537.62 19239.10 155.60 o -8 0 2 18804.42 20683.21 405.31 o -6 0 2 24558.47 26074.57 261.49 o -4 0 2 154209.95 146097.92 4469.83 o -2 0 2 31.02 126.08 133.91 o 0 0 2 25781.36 27552.97 563.27 o 2 0 2 2241.73 2639.74 101.53 o 4 0 2 37629.54 39360.93 1222.84 o 6 0 2 119652.93 123496.16 3780.69 o 8 0 2 143.64 218.69 10.67 o 10 0 2 9.90 53.93 14.35 o 12 0 2 508.02 431.26 30.38 o 14 0 2 13089.32 13233.35 519.21 o 16 0 2 39.34 94.30 21.68 o 18 0 2 411.21 427.68 42.14 o 20 0 2 181.42 156.47 34.99 o 22 0 2 43.57 43.53 28.08 o 24 0 2 162.68 138.03 37.58 o 26 0 2 351.14 456.75 56.50 o 28 0 2 88.04 105.12 35.09 o -29 1 2 0.22 20.76 20.32 o -27 1 2 7.22 19.32 16.33 o -25 1 2 27.68 38.14 16.40 o -23 1 2 150.56 156.87 22.63 o -21 1 2 260.48 275.78 26.75 o -19 1 2 361.38 353.76 26.39 o -17 1 2 83.34 86.41 14.99 o -15 1 2 152.87 171.73 17.06 o -13 1 2 3812.58 4232.64 83.92 o -11 1 2 86.97 97.47 11.31 o -9 1 2 16.24 23.69 5.73 o -7 1 2 6097.90 6764.29 75.13 o -5 1 2 5811.68 6520.88 83.17 o -3 1 2 5468.49 6237.70 49.35 o -1 1 2 4069.09 4585.13 31.87 o 1 1 2 6853.33 6800.29 247.81 o 3 1 2 340.26 385.15 12.80 o 5 1 2 100.78 152.70 13.11 o 7 1 2 671.43 662.52 33.08 o 9 1 2 3532.42 3871.14 96.84 o 11 1 2 1746.90 1600.14 77.27 o 13 1 2 176.11 149.41 11.67 o 15 1 2 39.43 27.56 10.94 o 17 1 2 188.17 189.63 21.62 o 19 1 2 77.99 93.12 17.67 o 21 1 2 686.81 619.62 35.17 o 23 1 2 1.01 11.32 14.80 o 25 1 2 0.00 44.71 18.92 o 27 1 2 1.36 30.64 19.23 o -28 2 2 98.82 116.16 32.28 o -26 2 2 339.95 283.17 36.85 o -24 2 2 36.78 55.73 19.66 o -22 2 2 82.26 89.84 21.50 o -20 2 2 0.36 14.53 14.61 o -18 2 2 4317.17 4174.25 112.98 o -16 2 2 88.28 91.67 16.40 o -14 2 2 1188.06 1184.12 25.49 o -12 2 2 2840.63 3201.58 55.38 o -10 2 2 581.07 524.47 16.31 o -8 2 2 1258.61 1226.54 22.65 o -6 2 2 17865.23 18766.19 208.24 o -4 2 2 4971.79 5419.63 42.07 o -2 2 2 3862.46 4344.68 66.84 o 0 2 2 5068.08 5395.28 40.17 o 2 2 2 554.86 487.06 13.04 o 4 2 2 5601.44 6264.71 60.73 o 6 2 2 7350.32 7520.04 55.03 o 8 2 2 7157.93 8032.98 94.99 o 10 2 2 50.29 65.54 8.56 o 12 2 2 471.11 519.50 17.82 o 14 2 2 13960.99 13888.47 303.48 o 16 2 2 2173.98 2241.34 63.67 o 18 2 2 2977.74 2745.80 74.84 o 20 2 2 207.91 194.66 27.62 o 22 2 2 340.70 237.29 54.84 o 24 2 2 103.85 52.70 33.60 o 26 2 2 527.49 260.32 134.53 o 28 2 2 7.47 20.46 23.28 o -27 3 2 182.83 176.43 41.67 o -25 3 2 405.13 425.91 54.37 o -23 3 2 618.39 606.86 58.95 o -21 3 2 2846.18 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