#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202387.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_2202387_Fobs loop_ _publ_author_name 'Ryttersgaard, Carsten' 'Larsen, Sine' _publ_section_title ; Cinchonidinium (R,R)-tartrate monohydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1715 _journal_page_last o1716 _journal_volume 59 _journal_year 2003 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _exptl_crystal_F_000 828.00 _cod_data_source_file bt6357Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FH 420' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 3 -7 0 405.95 369.99 9.49 o 5 -7 0 62.92 63.36 4.76 o 7 -7 0 529.80 421.38 10.09 o 9 -7 0 44.45 43.97 3.50 o 11 -7 0 63.56 68.09 3.95 o 0 -6 0 3491.83 3467.18 41.74 o 2 -6 0 51.77 52.25 4.84 o 4 -6 0 1078.20 1017.45 18.30 o 6 -6 0 812.75 749.53 15.34 o 8 -6 0 321.82 302.03 9.36 o 10 -6 0 143.89 127.22 6.01 o 12 -6 0 113.62 103.14 5.54 o 14 -6 0 2.65 4.65 2.35 o 16 -6 0 44.07 56.09 3.24 o 1 -5 0 115.30 119.82 5.96 o 3 -5 0 412.54 405.28 10.61 o 5 -5 0 720.06 728.88 14.69 o 7 -5 0 439.42 373.26 10.59 o 9 -5 0 314.02 308.20 9.80 o 11 -5 0 49.30 50.32 4.55 o 13 -5 0 424.93 413.72 10.77 o 15 -5 0 102.34 97.08 5.49 o 17 -5 0 82.13 80.19 4.31 o 0 -4 0 1120.93 1154.37 15.21 o 2 -4 0 3.41 4.81 2.35 o 4 -4 0 15.34 15.79 2.85 o 6 -4 0 1425.30 1455.56 19.94 o 8 -4 0 156.70 150.11 6.35 o 10 -4 0 90.98 80.72 5.28 o 12 -4 0 728.83 804.42 15.97 o 14 -4 0 237.99 220.87 8.34 o 16 -4 0 52.32 46.61 4.23 o 18 -4 0 757.68 752.93 14.01 o 20 -4 0 828.10 835.11 12.08 o 1 -3 0 468.43 497.58 7.79 o 3 -3 0 1484.14 1493.39 17.91 o 5 -3 0 1372.36 1297.66 15.58 o 7 -3 0 919.86 871.00 12.44 o 9 -3 0 231.00 238.80 7.14 o 11 -3 0 217.69 202.52 7.21 o 13 -3 0 590.02 615.28 13.44 o 15 -3 0 1831.43 1915.58 26.58 o 17 -3 0 1289.57 1317.73 20.70 o 19 -3 0 163.61 157.04 6.82 o 21 -3 0 73.91 63.67 3.79 o 0 -2 0 6054.11 6153.33 65.03 o 2 -2 0 2953.01 2757.07 30.71 o 4 -2 0 1964.99 2007.38 24.39 o 6 -2 0 1470.02 1457.89 17.43 o 8 -2 0 3191.09 3374.72 43.02 o 10 -2 0 3434.94 3676.24 43.13 o 12 -2 0 3275.60 3252.76 38.95 o 14 -2 0 195.56 179.94 7.21 o 16 -2 0 162.22 156.75 7.11 o 18 -2 0 260.98 243.61 8.57 o 20 -2 0 265.63 275.74 8.83 o 22 -2 0 37.63 48.12 3.40 o 1 -1 0 3762.77 3464.46 35.44 o 3 -1 0 2636.38 2351.89 24.23 o 5 -1 0 15967.85 14271.01 124.71 o 7 -1 0 16469.37 15110.09 138.90 o 9 -1 0 31.73 31.71 2.43 o 11 -1 0 844.93 838.27 12.23 o 13 -1 0 2033.74 2066.45 20.26 o 15 -1 0 11.47 13.02 3.11 o 17 -1 0 47.22 45.32 4.44 o 19 -1 0 163.26 176.75 7.29 o 21 -1 0 250.09 249.81 8.10 o 23 -1 0 294.45 287.42 6.67 o 2 0 0 6370.75 5074.89 43.63 o 4 0 0 17109.03 14315.26 117.68 o 6 0 0 212.29 183.10 3.74 o 8 0 0 2491.65 2367.26 28.02 o 10 0 0 5343.01 4891.32 55.36 o 12 0 0 419.88 410.85 9.04 o 14 0 0 38.34 39.03 3.71 o 16 0 0 823.49 826.72 15.89 o 18 0 0 844.51 756.35 15.47 o 20 0 0 0.01 -0.55 2.59 o 22 0 0 77.37 68.20 4.29 o 1 1 0 3743.52 3464.95 35.60 o 3 1 0 2634.72 2314.43 23.92 o 5 1 0 15966.16 14256.48 124.63 o 7 1 0 16466.61 15520.73 141.93 o 9 1 0 31.52 27.89 2.33 o 11 1 0 840.77 873.17 12.55 o 13 1 0 2038.60 2145.16 25.75 o 15 1 0 11.44 20.60 3.35 o 17 1 0 47.94 40.57 4.34 o 19 1 0 161.12 170.66 7.21 o 21 1 0 252.94 260.16 8.31 o 23 1 0 295.28 301.41 6.82 o 0 2 0 6072.33 6062.29 64.51 o 2 2 0 2940.13 2735.40 30.61 o 4 2 0 1961.46 2002.41 22.90 o 6 2 0 1467.39 1496.99 18.38 o 8 2 0 3183.45 3456.77 43.70 o 10 2 0 3439.62 3738.71 43.63 o 12 2 0 3278.70 3245.05 38.87 o 14 2 0 196.72 196.59 7.48 o 16 2 0 162.49 170.53 7.40 o 18 2 0 260.96 258.15 8.78 o 20 2 0 263.90 266.43 8.68 o 22 2 0 39.25 41.69 3.24 o 1 3 0 478.60 515.59 7.97 o 3 3 0 1489.69 1556.59 18.43 o 5 3 0 1364.61 1316.30 16.13 o 7 3 0 914.43 890.81 12.63 o 9 3 0 235.22 250.12 7.32 o 11 3 0 219.26 218.65 7.55 o 13 3 0 587.27 610.94 13.41 o 15 3 0 1830.10 1968.43 27.03 o 17 3 0 1286.36 1333.65 20.83 o 19 3 0 169.20 167.92 6.98 o 21 3 0 72.84 70.00 3.84 o 0 4 0 1118.75 1173.42 15.40 o 2 4 0 3.44 4.52 2.43 o 4 4 0 14.89 23.00 3.08 o 6 4 0 1432.37 1498.33 20.31 o 8 4 0 157.44 154.77 6.51 o 10 4 0 89.69 83.91 5.41 o 12 4 0 720.01 788.01 15.76 o 14 4 0 243.94 264.84 9.04 o 16 4 0 51.23 44.28 4.26 o 18 4 0 751.20 787.14 14.32 o 20 4 0 829.25 864.54 12.29 o 1 5 0 119.02 125.05 6.14 o 3 5 0 411.01 395.77 10.48 o 5 5 0 715.35 777.92 15.24 o 7 5 0 440.92 390.30 10.85 o 9 5 0 316.42 333.90 10.22 o 11 5 0 51.59 48.28 4.55 o 13 5 0 420.50 427.00 10.95 o 15 5 0 102.93 104.66 5.72 o 17 5 0 81.21 83.51 4.42 o 0 6 0 3468.89 3650.46 36.52 o 2 6 0 50.36 64.43 5.31 o 4 6 0 1075.64 1062.99 18.74 o 6 6 0 816.92 805.34 15.92 o 8 6 0 325.87 326.47 9.75 o 10 6 0 141.56 137.05 6.22 o 12 6 0 114.86 111.04 5.72 o 14 6 0 2.34 0.31 2.22 o 16 6 0 44.08 61.01 3.37 o 1 7 0 243.52 264.32 8.94 o 3 7 0 404.64 447.13 11.40 o 5 7 0 65.77 68.46 4.99 o 7 7 0 523.95 462.89 10.59 o 9 7 0 44.52 49.64 3.74 o 11 7 0 61.20 71.62 4.05 o 0 8 0 47.25 42.97 3.29 o 2 8 0 177.45 169.46 5.38 o 4 8 0 113.19 115.77 4.23 o -11 -7 1 112.65 109.60 4.31 o -9 -7 1 103.77 79.36 4.44 o -7 -7 1 96.33 79.31 4.89 o -5 -7 1 510.12 423.60 10.72 o -3 -7 1 455.11 416.68 11.03 o 1 -7 1 85.26 88.17 5.54 o 3 -7 1 71.94 65.97 4.94 o 5 -7 1 451.93 426.22 10.66 o 7 -7 1 116.28 90.83 4.94 o 9 -7 1 29.93 27.55 3.03 o 11 -7 1 6.33 4.23 2.27 o -16 -6 1 19.91 16.15 2.59 o -14 -6 1 105.97 97.52 4.76 o -12 -6 1 69.85 57.11 4.52 o -10 -6 1 200.42 186.55 7.16 o -8 -6 1 75.29 60.96 4.86 o -6 -6 1 643.56 577.09 13.30 o -4 -6 1 1774.11 1674.40 24.52 o -2 -6 1 621.94 637.76 14.22 o 0 -6 1 482.88 460.12 12.05 o 2 -6 1 531.88 575.29 13.46 o 4 -6 1 271.21 257.62 9.02 o 6 -6 1 637.64 541.12 12.81 o 8 -6 1 113.23 107.95 5.91 o 10 -6 1 394.01 362.44 10.46 o 12 -6 1 210.38 215.93 7.34 o 14 -6 1 30.36 38.08 3.19 o -19 -5 1 52.26 55.99 3.24 o -17 -5 1 33.64 45.19 3.69 o -15 -5 1 185.42 191.62 7.55 o -13 -5 1 601.09 563.76 12.81 o -11 -5 1 444.97 419.21 11.34 o -9 -5 1 191.30 177.95 7.58 o -7 -5 1 422.14 401.94 10.95 o -5 -5 1 102.46 106.36 5.88 o -3 -5 1 348.77 348.38 9.80 o -1 -5 1 440.69 439.89 10.95 o 1 -5 1 563.01 548.94 12.29 o 3 -5 1 2370.80 2258.47 28.41 o 5 -5 1 70.74 67.15 5.02 o 7 -5 1 1161.07 1146.08 19.39 o 9 -5 1 543.72 497.53 12.47 o 11 -5 1 167.81 144.99 6.93 o 13 -5 1 25.01 20.91 3.48 o 15 -5 1 107.60 108.87 5.62 o 17 -5 1 96.87 100.16 4.50 o -20 -4 1 2.57 -1.41 2.04 o -18 -4 1 504.41 511.04 11.66 o -16 -4 1 396.92 376.24 10.30 o -14 -4 1 877.38 866.60 16.73 o -12 -4 1 1004.31 995.21 17.91 o -10 -4 1 80.78 74.44 5.02 o -8 -4 1 361.27 324.43 9.04 o -6 -4 1 2156.32 2136.14 25.49 o -4 -4 1 423.71 438.24 9.59 o -2 -4 1 80.12 100.90 4.70 o 0 -4 1 420.00 445.88 8.76 o 2 -4 1 350.21 392.92 8.89 o 4 -4 1 317.25 310.95 8.16 o 6 -4 1 152.74 148.52 6.04 o 8 -4 1 1294.72 1261.51 19.34 o 10 -4 1 803.05 754.42 15.08 o 12 -4 1 1696.01 1795.99 25.56 o 14 -4 1 201.08 207.59 8.00 o 16 -4 1 75.52 62.71 4.65 o 18 -4 1 228.51 215.64 7.11 o 20 -4 1 350.87 325.01 7.29 o -21 -3 1 262.78 269.31 7.32 o -19 -3 1 59.85 69.22 5.10 o -17 -3 1 39.26 35.31 4.08 o -15 -3 1 377.63 397.15 11.06 o -13 -3 1 467.20 463.49 11.47 o -11 -3 1 562.78 570.06 11.95 o -9 -3 1 213.94 198.11 6.46 o -7 -3 1 1059.86 1090.43 14.22 o -5 -3 1 4044.38 4205.83 50.08 o -3 -3 1 257.07 242.18 5.38 o -1 -3 1 1529.16 1656.81 20.23 o 1 -3 1 1510.55 1583.93 18.35 o 3 -3 1 1372.84 1361.59 16.02 o 5 -3 1 734.89 700.47 10.40 o 7 -3 1 113.83 126.49 4.65 o 9 -3 1 777.98 843.16 14.17 o 11 -3 1 2227.63 2219.26 27.47 o 13 -3 1 254.54 276.37 9.07 o 15 -3 1 1879.22 1889.62 26.40 o 17 -3 1 28.69 24.78 3.66 o 19 -3 1 1598.89 1670.61 22.77 o 21 -3 1 93.19 104.95 4.21 o -22 -2 1 41.34 47.18 3.50 o -20 -2 1 11.60 14.82 3.42 o -18 -2 1 1204.19 1219.11 20.05 o -16 -2 1 47.73 39.99 4.23 o -14 -2 1 472.70 489.27 11.58 o -12 -2 1 1316.68 1317.66 18.64 o -10 -2 1 1877.27 1874.57 22.98 o -8 -2 1 2502.36 2456.97 30.09 o -6 -2 1 5333.02 5222.84 53.72 o -4 -2 1 2860.91 2934.44 33.59 o -2 -2 1 3552.52 3432.67 35.94 o 0 -2 1 2179.74 2134.00 25.49 o 2 -2 1 1237.83 1222.48 14.43 o 4 -2 1 548.95 558.82 7.63 o 6 -2 1 892.87 865.27 10.85 o 8 -2 1 1215.84 1257.56 15.00 o 10 -2 1 6931.98 6927.43 76.90 o 12 -2 1 2504.45 2545.60 31.18 o 14 -2 1 432.30 462.45 11.55 o 16 -2 1 1247.65 1228.71 20.36 o 18 -2 1 371.20 387.45 10.59 o 20 -2 1 454.65 450.14 10.87 o 22 -2 1 163.47 167.39 5.18 o -23 -1 1 16.81 16.65 2.56 o -21 -1 1 131.83 137.54 6.38 o -19 -1 1 18.65 23.34 3.76 o -17 -1 1 1148.92 1163.33 19.63 o -15 -1 1 480.52 469.82 11.34 o -13 -1 1 35.85 32.15 3.42 o -11 -1 1 1023.57 984.26 13.28 o -9 -1 1 6528.10 6160.59 63.15 o -7 -1 1 3619.77 3408.26 37.90 o -5 -1 1 8938.87 8226.97 79.72 o -3 -1 1 3252.69 3039.65 35.26 o -1 -1 1 13694.26 11209.82 92.95 o 1 -1 1 6234.06 5745.48 53.72 o 3 -1 1 31473.11 26587.86 208.51 o 5 -1 1 5711.95 5525.81 61.61 o 7 -1 1 7037.13 7148.56 81.06 o 9 -1 1 1770.22 1785.64 21.49 o 11 -1 1 633.61 676.71 11.03 o 13 -1 1 538.33 487.83 10.93 o 15 -1 1 1745.11 1743.53 24.44 o 17 -1 1 225.26 180.15 7.58 o 19 -1 1 66.53 57.06 4.50 o 21 -1 1 119.03 114.15 5.46 o 23 -1 1 220.87 235.48 6.12 o -24 0 1 57.72 68.90 3.53 o -22 0 1 0.17 4.68 2.54 o -20 0 1 27.83 30.66 3.76 o -18 0 1 216.47 169.61 7.40 o -16 0 1 2501.54 2433.00 30.19 o -14 0 1 44.19 33.51 3.50 o -12 0 1 63.02 56.56 3.37 o -10 0 1 0.54 0.71 1.67 o -8 0 1 4563.59 4154.50 44.38 o -6 0 1 33.54 40.36 2.09 o -4 0 1 1413.19 1186.60 14.01 o -2 0 1 2776.59 2340.28 23.79 o 0 0 1 2015.12 1840.85 17.75 o 2 0 1 228.64 224.17 2.98 o 4 0 1 1490.17 1375.84 15.08 o 6 0 1 3189.30 3071.88 33.67 o 8 0 1 10645.71 9872.40 103.95 o 10 0 1 4517.67 4295.17 51.78 o 12 0 1 219.34 200.72 6.46 o 14 0 1 7.17 13.85 2.95 o 16 0 1 1075.86 1028.51 18.14 o 18 0 1 2.83 9.72 3.16 o 20 0 1 100.10 99.59 5.78 o 22 0 1 3.93 4.29 2.35 o -23 1 1 15.40 21.98 2.59 o -21 1 1 132.71 122.43 6.14 o -19 1 1 17.75 23.84 3.69 o -17 1 1 1152.02 1181.63 19.81 o -15 1 1 483.93 453.09 11.14 o -13 1 1 37.16 33.01 3.37 o -11 1 1 1011.50 983.78 13.30 o -9 1 1 6516.26 6272.08 63.96 o -7 1 1 3655.38 3530.30 38.84 o -5 1 1 8947.07 8219.94 79.62 o -3 1 1 3248.09 3065.69 35.50 o -1 1 1 13661.59 11993.96 98.60 o 1 1 1 6232.93 5698.98 53.38 o 3 1 1 31453.14 26805.62 209.89 o 5 1 1 5719.62 5537.63 61.66 o 7 1 1 7014.89 7103.76 80.66 o 9 1 1 1782.35 1862.33 21.36 o 11 1 1 633.82 689.80 11.16 o 13 1 1 533.62 494.89 11.06 o 15 1 1 1748.59 1763.79 24.60 o 17 1 1 227.96 195.00 7.92 o 19 1 1 67.98 59.57 4.57 o 21 1 1 115.97 102.75 5.25 o 23 1 1 221.95 242.62 6.22 o -22 2 1 41.30 51.02 3.63 o -20 2 1 11.86 22.24 3.63 o -18 2 1 1204.75 1188.14 19.73 o -16 2 1 47.49 43.31 4.42 o -14 2 1 477.16 498.36 11.66 o -12 2 1 1302.15 1298.89 18.45 o -10 2 1 1865.30 1930.11 23.42 o -8 2 1 2498.59 2521.48 30.58 o -6 2 1 5332.86 5345.56 54.58 o -4 2 1 2865.26 2982.59 33.98 o -2 2 1 3535.00 3456.64 36.15 o 0 2 1 2177.26 2146.02 25.64 o 2 2 1 1244.85 1196.19 14.25 o 4 2 1 549.27 570.98 7.74 o 6 2 1 897.16 898.47 11.11 o 8 2 1 1211.48 1282.71 15.21 o 10 2 1 6929.37 7104.18 78.21 o 12 2 1 2497.69 2577.60 31.44 o 14 2 1 425.18 433.49 11.19 o 16 2 1 1258.49 1264.28 20.70 o 18 2 1 374.16 402.48 10.72 o 20 2 1 455.89 455.81 10.93 o 22 2 1 159.29 164.75 5.15 o -21 3 1 263.42 291.40 7.55 o -19 3 1 60.40 73.14 5.12 o -17 3 1 39.00 30.58 4.05 o -15 3 1 377.64 403.77 11.19 o -13 3 1 466.33 504.37 12.02 o -11 3 1 567.58 603.81 12.31 o -9 3 1 219.63 212.19 6.69 o -7 3 1 1061.96 1120.36 14.45 o -5 3 1 4013.38 4253.95 50.45 o -3 3 1 259.59 245.39 5.46 o -1 3 1 1522.04 1629.70 20.02 o 1 3 1 1534.36 1678.97 20.55 o 3 3 1 1364.66 1357.60 16.00 o 5 3 1 745.95 736.41 10.74 o 7 3 1 117.16 139.53 4.86 o 9 3 1 777.22 871.13 14.45 o 11 3 1 2234.02 2299.48 28.07 o 13 3 1 250.25 303.50 9.49 o 15 3 1 1870.73 1957.61 26.95 o 17 3 1 28.46 33.67 3.84 o 19 3 1 1594.01 1695.70 22.92 o 21 3 1 92.20 107.20 4.26 o -20 4 1 2.49 -0.76 2.01 o -18 4 1 504.29 496.22 11.47 o -16 4 1 393.10 397.65 10.56 o -14 4 1 881.72 913.31 17.17 o -12 4 1 1004.13 1059.17 18.56 o -10 4 1 78.58 86.31 5.41 o -8 4 1 365.48 336.56 9.25 o -6 4 1 2167.66 2212.70 26.06 o -4 4 1 422.58 449.80 9.75 o -2 4 1 79.76 106.46 4.78 o 0 4 1 423.46 447.94 8.81 o 2 4 1 350.41 399.45 8.99 o 4 4 1 322.96 330.73 8.44 o 6 4 1 152.30 137.28 5.93 o 8 4 1 1290.52 1305.00 19.68 o 10 4 1 794.16 816.91 15.74 o 12 4 1 1698.34 1830.68 25.83 o 14 4 1 204.22 205.74 8.05 o 16 4 1 74.16 69.08 4.78 o 18 4 1 232.70 221.19 7.16 o 20 4 1 343.40 326.81 7.32 o -19 5 1 52.70 52.46 3.27 o -17 5 1 33.93 40.67 3.50 o -15 5 1 185.47 209.40 7.84 o -13 5 1 601.57 609.16 13.30 o -11 5 1 448.79 456.62 11.89 o -9 5 1 190.69 185.98 7.82 o -7 5 1 421.09 434.66 11.40 o -5 5 1 103.59 106.18 5.96 o -3 5 1 345.95 342.63 9.75 o -1 5 1 443.65 489.74 11.61 o 1 5 1 564.36 553.02 12.42 o 3 5 1 2372.33 2387.93 29.43 o 5 5 1 69.84 65.84 5.15 o 7 5 1 1162.93 1200.45 19.92 o 9 5 1 540.52 578.74 13.49 o 11 5 1 170.90 153.20 7.08 o 13 5 1 24.36 17.25 3.42 o 15 5 1 106.78 118.70 5.80 o 17 5 1 94.54 119.40 4.76 o -16 6 1 20.35 14.69 2.54 o -14 6 1 104.83 109.18 4.99 o -12 6 1 71.95 71.91 4.97 o -10 6 1 201.36 222.78 7.79 o -8 6 1 76.11 52.83 4.70 o -6 6 1 636.34 633.81 14.01 o -4 6 1 1783.33 1849.08 25.98 o -2 6 1 619.76 714.09 15.08 o 0 6 1 486.70 515.46 12.76 o 2 6 1 524.75 594.94 13.72 o 4 6 1 276.52 276.23 9.38 o 6 6 1 639.88 562.01 13.10 o 8 6 1 109.80 129.13 6.35 o 10 6 1 396.86 400.29 11.00 o 12 6 1 209.98 217.03 7.42 o 14 6 1 30.21 37.72 3.22 o -11 7 1 116.53 122.25 4.57 o -9 7 1 103.65 102.07 4.89 o -7 7 1 98.63 94.07 5.23 o -5 7 1 504.03 510.31 11.87 o -3 7 1 456.85 494.65 11.97 o -1 7 1 120.76 135.58 6.74 o 1 7 1 86.84 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