#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227811.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227811_Fobs loop_ _publ_author_name 'Mangwala Kimpende, Peter' 'Van Meervelt, Luc' _publ_section_title ; Redetermination of bis{(1S,2S,4S,5R)-2-[(R)-hydroxy(6-methoxy-4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate ; _journal_coeditor_code LX2164 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2443 _journal_page_last o2444 _journal_volume 66 _journal_year 2010 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.288 _cell_angle_gamma 90.000 _cell_length_a 20.1798 _cell_length_b 6.6372 _cell_length_c 15.3165 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8170 _[local]_cod_data_source_file lx2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pm12 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.29 _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' 'x+1/2, y+1/2, z' '-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 0 -8 0 952.42 1050.83 59.00 o 2 -8 0 205.60 209.95 18.60 o 1 -7 0 32.20 42.09 10.28 o 3 -7 0 2081.01 2044.53 69.12 o 5 -7 0 2126.50 2341.49 76.55 o 7 -7 0 139.45 163.72 14.12 o 9 -7 0 34.12 43.22 9.72 o 11 -7 0 100.82 53.70 12.54 o 0 -6 0 2212.75 2457.58 105.57 o 2 -6 0 457.10 438.32 32.47 o 4 -6 0 810.42 810.02 43.03 o 6 -6 0 614.30 644.60 29.49 o 8 -6 0 637.58 617.72 28.04 o 10 -6 0 292.91 282.36 30.12 o 12 -6 0 16.94 17.52 9.71 o 14 -6 0 63.29 44.17 11.10 o 1 -5 0 395.38 367.90 24.29 o 3 -5 0 282.46 283.16 24.01 o 5 -5 0 3514.85 3348.17 94.89 o 7 -5 0 559.02 633.50 26.19 o 9 -5 0 168.73 180.33 15.34 o 11 -5 0 764.18 789.89 32.04 o 13 -5 0 30.08 20.45 10.75 o 15 -5 0 128.84 109.53 20.62 o 17 -5 0 253.20 214.56 81.26 o 0 -4 0 453.76 628.00 147.84 o 2 -4 0 541.66 535.25 95.38 o 4 -4 0 818.93 842.46 90.63 o 6 -4 0 133.85 149.51 66.15 o 8 -4 0 948.47 939.97 31.67 o 10 -4 0 991.75 915.93 33.99 o 12 -4 0 1098.30 1000.17 38.70 o 14 -4 0 268.32 252.40 23.87 o 16 -4 0 44.00 36.93 17.49 o 18 -4 0 548.89 542.77 53.12 o 1 -3 0 394.91 472.59 63.26 o 3 -3 0 669.04 753.02 71.12 o 5 -3 0 6132.36 7044.09 381.11 o 7 -3 0 2408.47 2433.36 264.52 o 9 -3 0 728.56 850.39 128.69 o 11 -3 0 667.23 634.86 32.29 o 13 -3 0 343.85 304.02 25.75 o 15 -3 0 1907.78 1761.05 67.47 o 17 -3 0 73.29 60.89 16.58 o 19 -3 0 1102.12 1133.75 57.41 o 0 -2 0 3573.31 3214.27 330.10 o 2 -2 0 3492.70 3241.75 207.39 o 4 -2 0 2946.98 3180.02 151.40 o 6 -2 0 1162.79 1180.34 183.41 o 8 -2 0 5731.50 6398.10 361.15 o 10 -2 0 7415.50 8199.20 469.18 o 12 -2 0 1736.94 1742.79 59.45 o 14 -2 0 1015.82 909.52 47.83 o 16 -2 0 953.90 838.93 42.77 o 18 -2 0 55.90 61.31 16.74 o 20 -2 0 842.45 822.51 45.57 o 1 -1 0 2422.08 2584.34 89.32 o 3 -1 0 20077.64 18712.87 824.00 o 5 -1 0 5210.18 5601.16 295.30 o 7 -1 0 9203.45 10551.34 521.81 o 9 -1 0 3511.03 3681.05 151.04 o 11 -1 0 1477.45 1683.55 92.25 o 13 -1 0 867.73 839.51 38.14 o 15 -1 0 2369.63 2175.94 82.48 o 17 -1 0 115.47 127.65 17.34 o 19 -1 0 346.58 360.34 31.56 o 21 -1 0 36.50 53.68 17.28 o 2 0 0 2448.07 1951.13 127.67 o 4 0 0 149.39 171.08 19.99 o 6 0 0 5277.18 5821.42 236.53 o 8 0 0 4213.96 4724.90 163.79 o 10 0 0 3221.60 3280.32 143.37 o 12 0 0 639.88 612.18 64.24 o 14 0 0 549.40 539.52 30.41 o 16 0 0 102.58 115.83 16.77 o 18 0 0 34.45 34.54 11.77 o 20 0 0 2.69 7.48 18.97 o 22 0 0 482.87 487.39 28.83 o 1 1 0 2449.64 2428.26 124.78 o 3 1 0 19473.81 17891.85 571.87 o 5 1 0 5402.55 5938.80 334.47 o 7 1 0 9589.27 10657.32 420.32 o 9 1 0 3426.60 3367.52 130.87 o 11 1 0 1519.05 1779.99 92.41 o 13 1 0 865.21 834.96 39.23 o 15 1 0 2286.95 2174.77 85.64 o 17 1 0 139.01 103.38 15.79 o 19 1 0 323.79 365.16 25.64 o 21 1 0 23.13 22.76 10.68 o 0 2 0 3771.53 2853.89 225.18 o 2 2 0 3629.71 3629.69 178.46 o 4 2 0 3116.87 3170.92 166.00 o 6 2 0 1295.90 1424.31 67.22 o 8 2 0 5993.52 6486.98 264.29 o 10 2 0 7363.45 8436.65 328.49 o 12 2 0 1596.76 1736.43 98.97 o 14 2 0 1119.45 1063.73 81.62 o 16 2 0 858.72 782.87 51.40 o 18 2 0 36.45 57.91 13.22 o 20 2 0 774.36 745.93 67.00 o 1 3 0 364.20 290.41 47.74 o 3 3 0 628.16 788.19 75.31 o 5 3 0 6164.79 6959.74 271.15 o 7 3 0 2217.54 2017.48 102.26 o 9 3 0 776.93 958.42 87.44 o 11 3 0 629.82 598.52 48.64 o 13 3 0 334.30 256.53 36.70 o 15 3 0 2045.59 1979.75 94.52 o 17 3 0 83.50 55.91 12.74 o 19 3 0 1022.37 1060.20 59.58 o 0 4 0 472.02 703.74 122.17 o 2 4 0 624.68 437.86 106.35 o 4 4 0 909.06 877.39 157.17 o 6 4 0 114.07 143.97 60.69 o 8 4 0 974.20 969.24 145.50 o 10 4 0 874.81 1020.59 168.03 o 12 4 0 1123.33 1353.95 85.58 o 14 4 0 308.02 329.19 41.56 o 16 4 0 63.00 26.67 14.24 o 18 4 0 553.55 562.56 60.72 o 1 5 0 369.52 379.29 122.77 o 3 5 0 230.49 185.23 111.33 o 5 5 0 3484.77 3772.04 323.73 o 13 5 0 47.86 71.35 22.52 o 15 5 0 136.88 160.08 20.81 o 17 5 0 243.11 206.23 19.42 o 10 6 0 270.18 272.55 36.20 o 12 6 0 20.08 29.26 17.03 o 14 6 0 61.81 89.86 14.10 o -4 -8 1 75.52 86.87 15.59 o -2 -8 1 760.54 827.31 49.18 o 0 -8 1 347.85 344.77 20.05 o 2 -8 1 345.69 379.34 23.89 o -11 -7 1 199.30 132.90 23.04 o -9 -7 1 83.26 84.70 11.31 o -7 -7 1 97.09 108.23 13.20 o -5 -7 1 234.73 291.98 25.42 o -3 -7 1 301.92 330.81 25.50 o -1 -7 1 354.84 377.87 20.95 o 1 -7 1 1752.10 1840.81 78.30 o 3 -7 1 1223.03 1278.79 47.62 o 5 -7 1 1006.47 1148.58 43.49 o 7 -7 1 311.08 303.61 22.11 o 9 -7 1 266.51 222.52 35.29 o -14 -6 1 200.24 131.77 24.28 o -12 -6 1 9.29 -3.10 8.83 o -10 -6 1 634.13 581.33 28.48 o -8 -6 1 151.17 156.27 15.75 o -6 -6 1 16.04 22.11 9.93 o -4 -6 1 448.17 467.02 25.10 o -2 -6 1 314.54 353.13 21.71 o 0 -6 1 2925.79 3203.74 92.70 o 2 -6 1 1105.27 1073.23 44.47 o 4 -6 1 174.24 149.16 15.46 o 6 -6 1 542.86 618.37 29.11 o 8 -6 1 369.31 390.49 22.79 o 10 -6 1 413.39 379.74 52.44 o 12 -6 1 269.69 212.33 23.38 o -17 -5 1 1163.98 1122.48 63.04 o -15 -5 1 166.11 176.02 19.63 o -13 -5 1 1301.32 1329.31 65.53 o -11 -5 1 169.45 158.80 15.70 o -9 -5 1 84.37 96.67 13.24 o -7 -5 1 6043.34 6316.06 157.65 o -5 -5 1 3032.43 2881.98 82.96 o -3 -5 1 97.62 92.15 11.73 o -1 -5 1 297.78 266.20 17.78 o 1 -5 1 466.90 482.61 23.65 o 3 -5 1 331.37 295.41 18.92 o 5 -5 1 213.86 193.31 16.52 o 7 -5 1 1263.87 1278.59 41.53 o 9 -5 1 121.50 103.40 14.45 o 11 -5 1 289.65 272.84 21.57 o 13 -5 1 88.68 59.99 14.04 o 15 -5 1 63.04 46.70 14.36 o -20 -4 1 2579.41 2731.87 175.85 o -18 -4 1 1304.69 1252.26 71.73 o -16 -4 1 470.14 461.87 31.69 o -14 -4 1 1046.48 1088.85 42.13 o -12 -4 1 316.79 318.72 20.84 o -10 -4 1 3044.00 3140.73 85.78 o -8 -4 1 860.64 842.15 31.27 o -6 -4 1 231.98 283.60 76.87 o -4 -4 1 1322.89 1495.15 233.06 o -2 -4 1 569.74 436.65 136.63 o 0 -4 1 146.09 58.47 43.76 o 2 -4 1 313.06 225.64 70.37 o 4 -4 1 744.45 773.04 108.25 o 6 -4 1 86.32 75.82 17.48 o 8 -4 1 1195.98 1242.23 40.67 o 10 -4 1 5147.53 5398.57 145.29 o 12 -4 1 249.15 249.42 18.69 o 14 -4 1 17.60 28.03 17.63 o 16 -4 1 345.06 312.20 32.23 o 18 -4 1 101.44 90.32 22.97 o -21 -3 1 457.86 502.73 28.75 o -19 -3 1 478.85 552.31 36.25 o -17 -3 1 312.00 275.90 23.16 o -15 -3 1 7040.11 7291.88 269.30 o -13 -3 1 740.66 729.43 27.92 o -11 -3 1 1176.09 1150.88 42.50 o -9 -3 1 136.42 115.04 60.79 o -7 -3 1 567.58 458.17 93.32 o -5 -3 1 1558.20 1654.45 106.72 o -3 -3 1 1989.87 2149.16 117.63 o -1 -3 1 2512.36 3031.59 122.17 o 1 -3 1 1227.81 1557.50 93.66 o 3 -3 1 1598.78 1702.23 108.83 o 5 -3 1 3203.12 3181.47 214.43 o 7 -3 1 1444.19 1469.97 189.85 o 9 -3 1 718.77 754.82 125.05 o 11 -3 1 341.90 415.01 48.30 o 13 -3 1 1245.48 1284.99 48.90 o 15 -3 1 883.94 735.87 36.52 o 17 -3 1 183.49 173.61 22.10 o 19 -3 1 77.14 81.73 14.91 o -22 -2 1 196.67 214.51 17.59 o -20 -2 1 112.99 144.04 19.91 o -18 -2 1 324.92 338.06 33.47 o -16 -2 1 851.93 783.42 52.74 o -14 -2 1 103.87 84.81 15.33 o -12 -2 1 5431.48 4582.61 467.08 o -10 -2 1 12780.33 13817.99 732.82 o -8 -2 1 2943.67 3129.76 213.84 o -6 -2 1 1902.06 1841.86 128.63 o -4 -2 1 3581.26 3739.70 344.36 o -2 -2 1 8697.45 8936.04 332.29 o 0 -2 1 3191.50 3143.54 130.88 o 2 -2 1 1653.87 1634.31 90.42 o 4 -2 1 1505.26 1387.27 108.72 o 6 -2 1 834.27 889.50 101.70 o 8 -2 1 1492.59 1858.95 158.49 o 10 -2 1 519.84 507.12 101.07 o 12 -2 1 198.16 201.48 17.10 o 14 -2 1 2200.17 2146.78 85.72 o 16 -2 1 320.13 279.86 30.08 o 18 -2 1 312.28 328.74 30.75 o 20 -2 1 200.51 201.74 33.30 o -23 -1 1 423.86 405.06 31.65 o -21 -1 1 137.90 164.51 19.79 o -19 -1 1 261.36 265.71 27.74 o -17 -1 1 1430.19 1343.74 56.83 o -15 -1 1 1572.42 1476.99 58.17 o -13 -1 1 780.26 683.25 80.98 o -11 -1 1 407.86 460.22 90.27 o -9 -1 1 493.84 500.03 44.37 o -7 -1 1 2669.48 3028.93 250.66 o -5 -1 1 25664.84 26006.94 950.52 o -3 -1 1 132.12 227.52 31.75 o -1 -1 1 7946.85 8144.66 326.49 o 1 -1 1 5400.46 5702.79 168.05 o 3 -1 1 29112.95 29024.69 1291.69 o 5 -1 1 30880.71 32403.75 1685.82 o 7 -1 1 2057.40 2163.20 93.90 o 9 -1 1 2789.73 3054.93 230.76 o 11 -1 1 39.09 38.03 13.89 o 13 -1 1 1365.25 1320.28 47.89 o 15 -1 1 962.71 873.22 42.80 o 17 -1 1 976.88 887.87 45.45 o 19 -1 1 266.33 331.40 36.27 o 21 -1 1 224.34 257.59 28.93 o -22 0 1 402.60 430.36 29.68 o -20 0 1 395.42 404.87 45.91 o -18 0 1 342.36 393.32 28.23 o -16 0 1 22.95 12.93 10.01 o -14 0 1 848.38 814.35 38.52 o -12 0 1 771.21 688.55 49.01 o -10 0 1 976.72 945.17 50.91 o -8 0 1 383.38 282.80 20.88 o -6 0 1 2623.18 2374.53 111.14 o -4 0 1 18283.74 18177.24 896.11 o -2 0 1 11186.35 10824.08 491.79 o 0 0 1 1488.72 1357.14 54.35 o 2 0 1 1869.77 1864.12 154.90 o 4 0 1 14271.46 14419.38 674.28 o 6 0 1 1651.14 1947.67 111.17 o 8 0 1 89.42 94.20 13.48 o 10 0 1 427.83 508.34 44.49 o 12 0 1 443.50 471.97 40.08 o 14 0 1 7.59 11.66 17.82 o 16 0 1 84.42 95.09 15.90 o 18 0 1 435.26 453.77 35.08 o 20 0 1 308.08 322.91 26.89 o -21 1 1 130.34 159.22 18.72 o -19 1 1 228.77 237.81 22.46 o -17 1 1 1313.18 1200.47 67.02 o -15 1 1 1559.99 1402.97 69.92 o -13 1 1 771.73 761.29 58.00 o -11 1 1 473.90 526.29 40.32 o -9 1 1 468.85 526.38 34.75 o -7 1 1 2755.33 3203.34 109.13 o -5 1 1 25138.85 25728.97 1213.37 o -3 1 1 104.76 137.74 17.97 o -1 1 1 8133.20 8944.88 529.74 o 1 1 1 5308.44 5736.90 380.80 o 3 1 1 29756.02 28647.96 1132.27 o 5 1 1 31046.10 32224.12 1177.49 o 7 1 1 1859.51 1926.02 79.58 o 9 1 1 2935.23 2956.41 131.45 o 11 1 1 21.69 16.50 10.66 o 13 1 1 1440.10 1320.66 57.33 o 15 1 1 898.65 823.46 42.18 o 17 1 1 1048.12 1050.23 47.45 o 19 1 1 272.69 283.55 26.88 o 21 1 1 193.84 179.51 17.59 o -22 2 1 158.73 125.86 23.12 o -20 2 1 142.07 149.83 30.56 o -18 2 1 322.93 336.17 25.87 o -16 2 1 784.63 754.08 49.81 o -14 2 1 139.23 132.32 20.32 o -12 2 1 5387.84 5306.00 224.45 o -10 2 1 13140.69 14781.95 534.75 o -8 2 1 3092.89 3460.93 197.37 o -6 2 1 1832.59 1631.45 78.58 o -4 2 1 3793.30 3639.09 657.05 o -2 2 1 8430.79 8136.81 434.08 o 0 2 1 3271.74 3149.46 202.41 o 2 2 1 1761.46 1729.22 100.18 o 4 2 1 1611.59 1695.90 113.94 o 6 2 1 944.62 1258.66 61.92 o 8 2 1 1351.91 1446.69 78.38 o 10 2 1 513.12 501.79 40.83 o 12 2 1 222.75 230.92 44.66 o 14 2 1 2140.64 2043.76 103.65 o 16 2 1 288.32 272.37 34.86 o 18 2 1 300.18 355.68 25.68 o 20 2 1 192.17 152.73 28.21 o -21 3 1 400.11 420.68 42.44 o -19 3 1 544.96 560.53 38.10 o -17 3 1 325.32 265.60 38.72 o -15 3 1 6771.94 6842.83 304.47 o -13 3 1 656.89 631.29 80.18 o -11 3 1 1214.32 1178.10 72.78 o -9 3 1 166.83 185.38 25.72 o -7 3 1 554.01 524.29 37.15 o -5 3 1 1507.94 1423.83 87.30 o -3 3 1 1830.38 1903.59 131.63 o -1 3 1 2671.57 2780.33 358.81 o 1 3 1 1114.68 1252.07 98.45 o 3 3 1 1750.91 2230.44 202.21 o 5 3 1 3368.22 3290.48 141.36 o 7 3 1 1561.98 1668.21 106.98 o 9 3 1 813.77 864.61 89.73 o 11 3 1 393.58 428.76 39.84 o 13 3 1 1333.48 1492.97 132.28 o 15 3 1 835.04 760.91 40.51 o 17 3 1 144.45 138.41 30.49 o 19 3 1 93.57 102.85 15.92 o -20 4 1 2608.76 2743.17 122.92 o -18 4 1 1355.26 1400.13 70.20 o -16 4 1 516.02 465.05 36.13 o -14 4 1 953.57 905.25 78.79 o -12 4 1 316.09 351.73 41.69 o -10 4 1 3240.24 3399.68 262.76 o -8 4 1 856.24 965.16 144.65 o -6 4 1 224.54 242.95 86.55 o -4 4 1 1456.65 1846.34 233.61 o -2 4 1 491.76 515.18 75.86 o 0 4 1 105.68 69.10 35.77 o 2 4 1 372.95 353.33 104.00 o 4 4 1 670.74 814.51 116.63 o 6 4 1 56.46 58.86 50.30 o 8 4 1 1226.61 1407.33 173.06 o 14 4 1 28.65 21.97 14.75 o 16 4 1 304.09 282.90 30.18 o 18 4 1 101.59 99.59 15.26 o -17 5 1 1109.83 1193.18 60.63 o -15 5 1 198.81 201.01 37.22 o -5 5 1 2837.94 3061.41 246.09 o -3 5 1 132.34 113.03 85.58 o 1 5 1 474.48 482.05 135.75 o 3 5 1 376.88 226.57 113.88 o 5 5 1 174.14 97.44 82.38 o 11 5 1 331.14 339.15 43.09 o 13 5 1 69.82 75.69 22.97 o 15 5 1 83.10 70.36 15.01 o 17 5 1 583.69 686.66 53.17 o -14 6 1 238.44 275.50 34.25 o -12 6 1 19.85 5.94 14.13 o -10 6 1 581.30 583.51 53.97 o 10 6 1 400.72 439.66 42.99 o 12 6 1 273.66 243.00 31.26 o 14 6 1 246.84 276.78 21.61 o -3 7 1 310.88 337.35 41.64 o -4 -8 2 132.96 125.22 17.20 o -2 -8 2 187.58 189.96 26.89 o 0 -8 2 752.96 811.97 48.21 o -11 -7 2 184.33 161.42 20.68 o -9 -7 2 92.86 79.80 11.34 o -7 -7 2 135.36 164.60 15.23 o -5 -7 2 747.67 751.51 32.39 o -3 -7 2 241.20 258.19 19.54 o -1 -7 2 455.00 491.41 23.47 o 1 -7 2 212.16 186.30 17.19 o 3 -7 2 358.84 366.40 22.92 o 5 -7 2 590.21 619.30 28.44 o 7 -7 2 25.75 30.98 8.96 o 9 -7 2 384.00 430.67 36.24 o -16 -6 2 246.45 325.82 35.30 o -14 -6 2 100.74 82.23 13.45 o -12 -6 2 633.69 626.52 28.37 o -10 -6 2 258.43 235.50 16.73 o -8 -6 2 117.23 122.11 15.61 o -6 -6 2 351.71 317.16 20.95 o -4 -6 2 3567.68 3606.07 102.72 o -2 -6 2 1939.98 1809.48 58.17 o 0 -6 2 2439.26 2670.83 88.70 o 2 -6 2 182.94 153.16 17.15 o 4 -6 2 129.49 132.28 15.08 o 6 -6 2 120.83 145.58 15.26 o 8 -6 2 925.99 911.58 38.85 o 10 -6 2 173.87 170.87 14.94 o 12 -6 2 585.18 594.78 40.40 o 14 -6 2 200.13 116.78 23.32 o -17 -5 2 380.14 418.39 32.76 o -15 -5 2 531.27 521.94 27.40 o -13 -5 2 220.61 237.80 17.39 o -11 -5 2 968.36 953.23 36.15 o -9 -5 2 1634.49 1707.45 55.27 o -7 -5 2 614.12 617.24 30.65 o -5 -5 2 418.80 398.13 23.24 o -3 -5 2 1145.11 1135.36 39.12 o -1 -5 2 21.76 22.95 9.58 o 1 -5 2 1081.02 1080.02 41.46 o 3 -5 2 2206.28 2432.58 80.80 o 5 -5 2 96.66 91.70 13.24 o 7 -5 2 148.58 145.25 15.89 o 9 -5 2 330.37 322.53 21.74 o 11 -5 2 650.16 680.54 37.21 o 13 -5 2 112.95 104.03 19.75 o 15 -5 2 716.44 870.32 84.95 o -20 -4 2 307.07 284.29 34.50 o -18 -4 2 259.08 219.34 26.00 o -16 -4 2 172.37 198.85 18.84 o -14 -4 2 136.36 160.93 16.83 o -12 -4 2 5762.03 6178.82 177.96 o -10 -4 2 3790.65 3873.00 101.37 o -8 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