#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221857.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_2221857_Fobs loop_ _publ_author_name 'Yang, Li-Min' 'Xie, Yi-Fan' 'Gu, Ya-Fang' 'Chen, Hong-Zhuan' 'Lu, Yang' _publ_section_title ; (1R,3S,5R,6S)-6-Acetoxy-8-methyl-3-(p-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate ; _journal_coeditor_code WW2139 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1037 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4153 _cell_length_b 19.2664 _cell_length_c 24.7388 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ww2139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd2834 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.85 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 29545.18 29123.94 309.96 o 4 0 0 46.93 44.13 15.79 o 6 0 0 57.81 83.66 25.58 o 8 0 0 93.21 83.89 27.08 o 1 1 0 4645.19 4629.48 118.67 o 2 1 0 4815.93 1331.39 2232.49 o 3 1 0 5744.39 5072.72 921.25 o 4 1 0 2965.10 3085.44 86.85 o 5 1 0 52.03 77.30 16.19 o 6 1 0 546.51 562.17 63.14 o 7 1 0 2.98 14.87 17.86 o 8 1 0 55.75 57.90 22.41 o 0 2 0 2.39 0.64 0.88 o 1 2 0 688.39 631.96 14.73 o 2 2 0 675.87 749.61 24.53 o 3 2 0 2920.95 2832.63 136.99 o 4 2 0 151.70 102.37 20.03 o 5 2 0 2.55 14.23 6.16 o 6 2 0 649.49 295.87 176.12 o 7 2 0 10.31 36.63 19.93 o 8 2 0 17.91 35.38 16.48 o 1 3 0 1656.70 1890.06 70.92 o 2 3 0 2055.04 1911.86 38.89 o 3 3 0 3775.45 3645.58 110.24 o 4 3 0 1268.13 1384.68 48.73 o 5 3 0 266.79 283.15 26.72 o 6 3 0 6.07 2.75 14.86 o 7 3 0 68.85 56.49 23.02 o 8 3 0 6.71 27.77 17.28 o 0 4 0 1031.21 570.33 170.02 o 1 4 0 1665.69 1854.80 99.32 o 2 4 0 7.73 18.42 4.13 o 3 4 0 140.90 179.90 15.27 o 4 4 0 499.32 464.74 26.57 o 5 4 0 318.40 316.15 26.35 o 6 4 0 428.89 407.34 53.02 o 7 4 0 5.50 8.46 18.67 o 8 4 0 25.33 51.28 27.77 o 1 5 0 2491.62 2272.02 107.33 o 2 5 0 2792.96 2969.40 88.98 o 3 5 0 2912.34 2844.71 57.57 o 4 5 0 675.13 734.09 33.10 o 5 5 0 17.08 41.99 17.22 o 6 5 0 97.70 124.54 31.47 o 7 5 0 548.99 466.38 61.00 o 8 5 0 8.09 14.06 17.98 o 0 6 0 2192.43 1969.12 219.74 o 1 6 0 2826.22 2839.07 90.50 o 2 6 0 1173.43 1160.11 53.45 o 3 6 0 8721.27 8845.51 457.36 o 4 6 0 135.47 136.12 13.93 o 5 6 0 61.03 80.42 23.83 o 6 6 0 326.46 303.82 47.00 o 7 6 0 0.97 -0.76 11.82 o 8 6 0 59.07 102.55 35.26 o 1 7 0 3415.51 3543.40 119.33 o 2 7 0 493.74 508.74 18.39 o 3 7 0 23.45 31.55 5.83 o 4 7 0 6.24 15.88 10.69 o 5 7 0 944.36 829.99 58.67 o 6 7 0 1.97 3.79 15.68 o 7 7 0 27.13 41.60 38.03 o 8 7 0 5.24 28.99 17.09 o 0 8 0 4181.18 4261.28 259.38 o 1 8 0 674.58 641.81 19.49 o 2 8 0 3551.65 3510.02 179.31 o 3 8 0 363.61 400.03 18.64 o 4 8 0 306.69 317.32 86.36 o 5 8 0 204.97 255.85 42.74 o 6 8 0 25.22 19.68 14.97 o 7 8 0 0.02 11.04 20.04 o 8 8 0 118.24 161.06 33.47 o 1 9 0 6123.18 6235.88 182.04 o 2 9 0 693.96 714.54 38.12 o 3 9 0 445.30 442.34 32.06 o 4 9 0 0.54 15.87 9.66 o 5 9 0 59.84 68.85 19.79 o 6 9 0 278.47 292.09 39.64 o 7 9 0 7.51 13.94 18.88 o 8 9 0 0.08 40.30 49.49 o 0 10 0 0.36 13.63 5.70 o 1 10 0 1093.33 1153.15 41.37 o 2 10 0 2598.35 2503.45 125.55 o 3 10 0 1790.33 1728.79 67.74 o 4 10 0 843.86 746.98 77.10 o 5 10 0 67.19 52.39 17.46 o 6 10 0 219.65 211.73 32.72 o 7 10 0 1.26 26.73 19.50 o 8 10 0 93.38 112.84 29.25 o 1 11 0 535.10 604.19 22.18 o 2 11 0 4.53 13.31 4.47 o 3 11 0 281.63 315.45 31.02 o 4 11 0 4.02 13.53 10.37 o 5 11 0 608.60 525.75 52.90 o 6 11 0 48.35 66.04 25.60 o 7 11 0 0.81 6.68 16.22 o 0 12 0 323.90 265.74 101.16 o 1 12 0 61.56 69.63 9.87 o 2 12 0 373.52 381.59 33.71 o 3 12 0 792.65 761.83 40.75 o 4 12 0 147.52 159.01 27.05 o 5 12 0 631.53 569.89 50.43 o 6 12 0 58.25 63.17 22.76 o 7 12 0 0.41 1.78 15.27 o 1 13 0 253.14 241.58 17.38 o 2 13 0 4.31 20.06 12.86 o 3 13 0 11.88 30.40 10.32 o 4 13 0 375.78 336.19 36.29 o 5 13 0 62.24 65.14 17.18 o 6 13 0 94.63 76.41 26.00 o 7 13 0 3.80 33.67 16.42 o 0 14 0 27.73 33.91 9.23 o 1 14 0 184.24 193.26 19.87 o 2 14 0 111.50 131.86 20.04 o 3 14 0 27.74 16.45 11.15 o 4 14 0 78.03 66.07 16.96 o 5 14 0 71.96 81.69 18.66 o 6 14 0 11.69 40.83 21.21 o 7 14 0 12.60 42.12 18.38 o 1 15 0 2519.22 2177.37 67.90 o 2 15 0 108.51 130.51 21.24 o 3 15 0 409.87 419.67 40.71 o 4 15 0 34.70 24.32 11.65 o 5 15 0 373.75 415.27 60.97 o 6 15 0 30.61 60.52 19.20 o 0 16 0 9.44 29.13 13.37 o 1 16 0 0.14 14.44 14.50 o 2 16 0 11.02 26.72 11.63 o 3 16 0 758.46 710.50 48.02 o 4 16 0 196.13 210.27 35.21 o 5 16 0 59.99 61.09 19.65 o 6 16 0 135.67 147.33 32.94 o 1 17 0 817.84 709.32 42.50 o 2 17 0 38.07 26.70 12.01 o 3 17 0 474.17 509.38 46.16 o 4 17 0 1.96 2.16 11.03 o 5 17 0 0.39 -10.96 12.18 o 6 17 0 0.63 -6.67 14.75 o 0 18 0 3396.88 2810.42 183.56 o 1 18 0 314.97 294.35 37.58 o 2 18 0 0.12 14.54 10.44 o 3 18 0 97.15 123.57 20.80 o 4 18 0 25.61 9.05 10.84 o 5 18 0 26.22 33.71 17.07 o 1 19 0 22.63 51.52 13.87 o 2 19 0 81.04 92.35 22.60 o 3 19 0 101.39 90.14 20.91 o 4 19 0 0.83 13.64 12.31 o 5 19 0 153.47 131.24 26.27 o 0 20 0 44.74 44.36 37.45 o 1 20 0 27.27 92.24 29.66 o 2 20 0 16.96 58.10 16.73 o 3 20 0 90.09 114.14 15.15 o 4 20 0 151.42 152.33 24.87 o 1 21 0 15.92 46.80 18.89 o 2 21 0 20.75 43.00 12.78 o 3 21 0 133.93 116.59 20.73 o 0 22 0 111.42 140.35 48.17 o 1 22 0 53.84 97.40 23.95 o 2 22 0 0.10 40.82 17.22 o 3 22 0 0.12 38.07 16.83 o 1 23 0 0.25 9.26 14.75 o 1 0 1 358.54 398.17 16.12 o 2 0 1 10043.07 10146.21 118.19 o 3 0 1 8126.12 8358.18 127.39 o 4 0 1 235.37 274.34 23.94 o 5 0 1 110.49 156.06 25.31 o 6 0 1 54.36 81.99 36.58 o 7 0 1 135.53 158.06 24.72 o 8 0 1 27.25 32.62 15.52 o -8 1 1 52.48 48.30 17.03 o -7 1 1 22.91 15.39 14.93 o -6 1 1 300.36 300.19 34.96 o -5 1 1 725.22 740.06 54.39 o -4 1 1 3612.59 3159.56 533.45 o -3 1 1 7448.98 2206.95 3916.90 o -2 1 1 1179.15 1116.32 36.25 o -1 1 1 5337.31 4831.20 145.06 o 1 1 1 5304.55 1121.96 2278.93 o 2 1 1 1211.80 1114.51 93.10 o 3 1 1 7468.54 7876.08 123.89 o 4 1 1 3609.62 3545.03 93.84 o 5 1 1 725.92 834.68 48.97 o 6 1 1 305.02 369.78 42.86 o 7 1 1 22.85 16.25 30.65 o 8 1 1 52.08 103.71 33.65 o -7 2 1 300.93 287.91 36.85 o -6 2 1 79.71 86.08 19.20 o -5 2 1 506.18 500.38 28.89 o -4 2 1 1935.72 1888.59 128.98 o -3 2 1 2243.00 2129.04 84.39 o -2 2 1 12669.48 12034.34 334.36 o -1 2 1 3870.60 3935.42 106.74 o 0 2 1 18248.42 18930.52 334.89 o 1 2 1 3863.56 4246.32 264.97 o 2 2 1 12675.20 12149.01 287.20 o 3 2 1 2271.26 1265.50 680.85 o 4 2 1 1919.32 1191.35 590.64 o 5 2 1 497.61 489.21 39.99 o 6 2 1 81.97 95.82 18.06 o 7 2 1 299.93 310.31 51.20 o 8 2 1 127.59 123.92 25.27 o -8 3 1 90.50 112.23 29.61 o -7 3 1 135.86 90.33 25.68 o -6 3 1 121.66 85.95 18.68 o -5 3 1 97.90 112.26 15.36 o -4 3 1 2663.06 2474.72 100.87 o -3 3 1 3431.54 3256.31 130.91 o -2 3 1 2328.32 2325.24 55.98 o -1 3 1 47716.48 46844.59 1209.23 o 0 3 1 905.91 886.82 16.54 o 1 3 1 47844.91 49030.52 877.47 o 2 3 1 2299.43 2316.71 72.82 o 3 3 1 3439.31 3412.65 94.29 o 4 3 1 2646.73 2436.20 111.31 o 5 3 1 95.31 125.41 23.91 o 6 3 1 119.63 103.13 41.37 o 7 3 1 138.33 93.58 30.51 o 8 3 1 91.33 143.80 27.91 o -8 4 1 39.93 37.56 22.35 o -7 4 1 67.26 52.03 19.37 o -6 4 1 92.63 92.28 20.71 o -5 4 1 24.84 40.42 8.08 o -4 4 1 59.69 69.13 10.84 o -3 4 1 1276.08 1255.15 34.38 o -2 4 1 3594.55 3387.68 96.84 o -1 4 1 13539.80 13743.56 390.18 o 0 4 1 308.80 208.37 34.57 o 1 4 1 13614.96 14842.76 258.61 o 2 4 1 3615.48 3683.88 84.69 o 3 4 1 1255.57 1229.59 45.35 o 4 4 1 59.70 81.78 15.25 o 5 4 1 25.01 28.50 9.14 o 6 4 1 93.51 110.85 40.91 o 7 4 1 68.17 56.75 25.56 o 8 4 1 39.96 56.45 15.51 o -8 5 1 6.94 12.29 13.50 o -7 5 1 268.71 222.23 41.39 o -6 5 1 89.57 85.40 20.90 o -5 5 1 134.76 151.13 24.78 o -4 5 1 339.65 367.76 22.52 o -3 5 1 4180.26 4084.16 87.12 o -2 5 1 538.28 552.90 15.80 o -1 5 1 8443.47 8432.90 212.94 o 0 5 1 2498.11 2392.49 153.26 o 1 5 1 8347.39 9008.71 195.10 o 2 5 1 534.31 607.79 23.79 o 3 5 1 4153.21 4273.23 85.13 o 4 5 1 332.07 366.61 29.13 o 5 5 1 133.26 173.56 25.85 o 6 5 1 88.97 79.05 34.91 o 7 5 1 270.94 265.89 84.29 o 8 5 1 6.84 20.40 24.89 o -8 6 1 27.09 19.39 15.21 o -7 6 1 35.30 37.68 34.34 o -6 6 1 343.27 389.68 52.40 o -5 6 1 97.34 88.16 18.74 o -4 6 1 391.81 404.52 21.98 o -3 6 1 1251.14 1230.39 41.66 o -2 6 1 2604.17 2681.90 85.22 o -1 6 1 354.56 392.48 18.07 o 0 6 1 4294.91 3623.17 188.00 o 1 6 1 362.01 388.20 17.75 o 2 6 1 2627.22 2842.58 114.05 o 3 6 1 1254.34 1281.76 45.15 o 4 6 1 394.54 395.03 27.56 o 5 6 1 101.56 132.63 38.95 o 6 6 1 340.70 331.35 51.33 o 7 6 1 35.89 43.34 19.49 o 8 6 1 27.09 12.21 25.81 o -8 7 1 33.52 12.26 34.68 o -7 7 1 132.83 136.23 39.34 o -6 7 1 173.58 211.38 36.48 o -5 7 1 88.64 86.86 22.93 o -4 7 1 155.49 166.84 24.69 o -3 7 1 222.12 259.86 12.86 o -2 7 1 2216.91 2478.87 91.27 o -1 7 1 3418.16 3432.55 102.04 o 0 7 1 63.16 63.07 7.61 o 1 7 1 3371.43 3365.84 124.53 o 2 7 1 2233.33 2520.01 159.50 o 3 7 1 226.16 247.77 29.10 o 4 7 1 153.56 138.09 19.72 o 5 7 1 89.71 104.78 45.63 o 6 7 1 176.73 180.13 38.23 o 7 7 1 131.26 158.68 35.57 o 8 7 1 34.07 39.41 25.35 o -8 8 1 14.59 10.45 13.99 o -7 8 1 49.13 99.82 31.41 o -6 8 1 185.15 233.08 34.59 o -5 8 1 85.93 96.90 22.30 o -4 8 1 1478.73 1206.35 111.88 o -3 8 1 177.69 198.27 22.52 o -2 8 1 560.70 658.35 32.22 o -1 8 1 1757.40 1876.31 67.81 o 0 8 1 2566.50 2272.35 204.72 o 1 8 1 1732.89 1794.14 71.88 o 2 8 1 544.53 596.05 27.13 o 3 8 1 173.75 223.29 26.86 o 4 8 1 1454.62 1189.01 216.40 o 5 8 1 87.46 87.36 25.11 o 6 8 1 188.45 244.46 52.89 o 7 8 1 48.87 37.28 13.69 o 8 8 1 14.56 43.40 16.75 o -8 9 1 15.71 30.88 20.74 o -7 9 1 13.29 29.91 22.06 o -6 9 1 88.99 70.42 19.64 o -5 9 1 480.45 457.59 46.57 o -4 9 1 331.52 284.16 38.24 o -3 9 1 2600.51 2506.75 89.18 o -2 9 1 1404.95 1443.84 74.79 o -1 9 1 1257.87 1230.13 30.21 o 0 9 1 2616.34 2253.02 158.57 o 1 9 1 1257.48 1227.36 31.68 o 2 9 1 1388.80 1355.74 62.83 o 3 9 1 2592.41 2614.91 85.85 o 4 9 1 331.08 301.61 81.93 o 5 9 1 482.77 475.20 58.44 o 6 9 1 90.48 102.05 29.89 o 7 9 1 13.27 25.58 26.73 o 8 9 1 16.03 39.24 29.84 o -8 10 1 5.23 24.90 19.70 o -7 10 1 5.41 17.80 18.89 o -6 10 1 112.60 137.69 36.55 o -5 10 1 247.94 271.05 36.77 o -4 10 1 189.75 198.27 29.01 o -3 10 1 467.30 470.41 34.01 o -2 10 1 20.47 27.11 5.46 o -1 10 1 740.86 766.53 23.28 o 0 10 1 4171.45 3765.73 207.64 o 1 10 1 744.72 774.71 24.32 o 2 10 1 22.99 28.36 6.74 o 3 10 1 469.20 489.87 35.58 o 4 10 1 179.58 186.07 27.94 o 5 10 1 248.13 207.03 40.20 o 6 10 1 113.63 118.98 29.44 o 7 10 1 5.43 37.39 19.67 o 8 10 1 5.27 21.11 17.58 o -7 11 1 31.38 44.50 20.19 o -6 11 1 124.61 109.72 34.00 o -5 11 1 670.83 578.48 48.02 o -4 11 1 473.79 475.03 41.48 o -3 11 1 149.91 146.33 21.85 o -2 11 1 934.94 839.36 38.55 o -1 11 1 1014.27 1023.25 28.48 o 0 11 1 4670.79 4257.66 209.83 o 1 11 1 995.77 998.45 30.41 o 2 11 1 921.13 865.77 40.30 o 3 11 1 146.28 180.13 23.19 o 4 11 1 474.78 365.83 41.74 o 5 11 1 664.83 703.03 84.44 o 6 11 1 122.87 130.58 25.24 o 7 11 1 31.24 46.65 22.15 o -7 12 1 24.51 40.13 17.80 o -6 12 1 24.72 -2.57 26.73 o -5 12 1 137.47 139.79 23.75 o -4 12 1 209.63 181.67 25.03 o -3 12 1 357.78 402.67 35.88 o -2 12 1 974.18 845.65 40.28 o -1 12 1 110.52 125.89 13.10 o 0 12 1 242.63 229.45 16.40 o 1 12 1 116.21 127.70 14.41 o 2 12 1 961.18 835.47 39.85 o 3 12 1 346.33 364.66 35.42 o 4 12 1 211.60 152.47 27.45 o 5 12 1 134.84 144.27 26.87 o 6 12 1 23.89 26.58 13.85 o 7 12 1 24.34 21.07 17.31 o -7 13 1 29.20 37.14 18.72 o -6 13 1 47.20 38.77 33.76 o -5 13 1 120.44 145.46 25.94 o -4 13 1 8.45 7.46 10.20 o -3 13 1 154.70 155.45 23.59 o -2 13 1 1107.56 960.76 66.04 o -1 13 1 1707.44 1574.59 43.35 o 0 13 1 18.95 34.91 8.59 o 1 13 1 1716.37 1553.43 39.61 o 2 13 1 1112.75 1060.86 46.63 o 3 13 1 157.56 137.72 22.39 o 4 13 1 8.39 9.75 10.44 o 5 13 1 122.28 132.00 25.73 o 6 13 1 46.90 54.32 20.85 o 7 13 1 29.39 54.97 37.91 o -7 14 1 28.06 20.29 21.20 o -6 14 1 129.95 123.81 33.73 o -5 14 1 248.86 281.20 48.08 o -4 14 1 150.81 135.09 22.25 o -3 14 1 155.39 120.57 21.10 o -2 14 1 30.73 55.90 14.62 o -1 14 1 662.78 652.13 36.07 o 0 14 1 1130.29 891.44 93.50 o 1 14 1 662.99 659.93 26.57 o 2 14 1 29.35 17.60 8.79 o 3 14 1 163.98 192.88 44.15 o 4 14 1 151.86 110.25 23.01 o 5 14 1 242.53 252.52 35.29 o 6 14 1 130.04 79.62 21.90 o 7 14 1 28.25 25.66 18.04 o -6 15 1 15.62 2.08 13.11 o -5 15 1 16.05 6.27 15.53 o -4 15 1 123.27 127.13 20.90 o -3 15 1 82.41 62.31 15.77 o -2 15 1 143.69 173.55 25.45 o -1 15 1 592.69 585.74 37.43 o 0 15 1 6.47 23.84 6.44 o 1 15 1 601.58 550.56 35.44 o 2 15 1 140.89 187.41 25.82 o 3 15 1 85.11 70.55 17.06 o 4 15 1 120.64 141.57 23.27 o 5 15 1 16.64 16.22 10.92 o 6 15 1 15.05 11.68 13.84 o -6 16 1 64.80 45.09 16.65 o -5 16 1 77.21 104.69 25.97 o -4 16 1 177.38 187.45 25.58 o -3 16 1 36.87 48.60 21.49 o -2 16 1 313.38 274.44 32.20 o -1 16 1 91.03 120.94 19.69 o 0 16 1 0.57 5.64 7.63 o 1 16 1 93.80 109.63 18.92 o 2 16 1 305.80 262.03 31.79 o 3 16 1 34.19 57.41 16.25 o 4 16 1 180.56 217.78 30.58 o 5 16 1 76.28 100.97 21.83 o 6 16 1 64.29 65.08 19.84 o -6 17 1 68.13 117.77 24.54 o -5 17 1 49.44 62.61 19.35 o -4 17 1 122.88 92.67 22.47 o -3 17 1 2.01 28.88 11.80 o -2 17 1 316.22 347.57 36.21 o -1 17 1 1203.91 1134.48 51.91 o 0 17 1 144.55 125.21 22.82 o 1 17 1 1218.28 1084.83 50.20 o 2 17 1 308.77 306.26 34.03 o 3 17 1 1.93 18.69 11.10 o 4 17 1 123.28 109.50 24.96 o 5 17 1 50.27 79.11 21.72 o 6 17 1 67.28 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