#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181115 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219561.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_2219561_Fobs loop_ _publ_author_name 'Dai, Jing' 'Wen, Xiao-Chun' _publ_section_title ; (1S,2S)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium dichloride hemihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1960 _journal_volume 64 _journal_year 2008 _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 97.900 _cell_angle_gamma 90.000 _cell_length_a 13.0700 _cell_length_b 6.9215 _cell_length_c 15.0270 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file dn2371Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.90 _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 1 -9 0 42.10 44.74 11.52 o 0 -8 0 381.49 338.63 43.23 o 2 -8 0 183.43 188.11 20.06 o 4 -8 0 4.26 11.34 5.24 o 6 -8 0 101.36 115.73 25.45 o 8 -8 0 72.32 74.92 13.92 o 1 -7 0 302.09 284.62 32.27 o 3 -7 0 308.91 334.20 18.12 o 5 -7 0 93.64 78.29 8.78 o 7 -7 0 331.20 365.55 37.96 o 9 -7 0 224.42 237.86 33.27 o 0 -6 0 542.68 541.01 23.29 o 2 -6 0 56.30 47.19 6.77 o 4 -6 0 8.46 7.03 2.65 o 6 -6 0 496.74 508.49 10.42 o 8 -6 0 548.25 560.20 35.21 o 10 -6 0 59.15 54.41 11.49 o 12 -6 0 66.79 54.84 10.26 o 1 -5 0 1684.37 1607.17 30.58 o 3 -5 0 276.39 265.21 9.07 o 5 -5 0 79.20 75.09 6.67 o 7 -5 0 358.87 366.26 32.97 o 9 -5 0 780.51 745.23 41.94 o 11 -5 0 36.24 41.01 10.31 o 13 -5 0 33.17 32.52 5.19 o 0 -4 0 2126.27 1985.11 40.58 o 2 -4 0 1621.82 1811.10 20.23 o 4 -4 0 181.25 167.09 7.00 o 6 -4 0 366.54 359.00 17.32 o 8 -4 0 225.57 239.50 12.88 o 10 -4 0 65.06 57.24 7.88 o 12 -4 0 166.88 179.58 13.46 o 14 -4 0 78.46 68.06 11.97 o 1 -3 0 4480.80 4409.12 31.15 o 3 -3 0 139.21 120.97 6.75 o 5 -3 0 959.93 1018.55 23.72 o 7 -3 0 237.18 235.37 10.20 o 9 -3 0 2443.22 2570.26 34.04 o 11 -3 0 376.35 359.67 13.35 o 13 -3 0 109.20 119.40 11.08 o 15 -3 0 20.35 15.21 4.77 o 0 -2 0 7840.92 7880.56 68.54 o 2 -2 0 942.14 895.83 6.53 o 6 -2 0 704.76 710.10 13.30 o 8 -2 0 2284.76 2386.42 31.02 o 10 -2 0 196.52 212.88 13.94 o 12 -2 0 599.41 614.81 39.06 o 14 -2 0 126.91 133.93 23.71 o 16 -2 0 78.32 101.74 16.90 o 1 -1 0 6008.50 5306.10 22.12 o 3 -1 0 4451.52 4221.36 29.09 o 5 -1 0 2926.09 2938.66 28.64 o 7 -1 0 955.70 927.09 20.81 o 9 -1 0 738.32 706.34 38.56 o 11 -1 0 83.77 37.48 9.45 o 13 -1 0 420.63 479.43 48.06 o 15 -1 0 91.80 76.46 10.83 o 2 0 0 4.18 6.98 0.66 o 4 0 0 1201.51 1038.47 17.79 o 6 0 0 3.29 0.56 3.13 o 8 0 0 2706.20 2558.55 26.36 o 10 0 0 148.47 171.60 13.52 o 12 0 0 931.28 960.21 23.67 o 14 0 0 21.79 23.62 6.15 o 16 0 0 39.95 19.52 10.20 o 1 1 0 5764.90 5221.31 25.13 o 3 1 0 4345.17 4140.73 19.29 o 5 1 0 2916.63 2962.14 18.37 o 7 1 0 978.60 929.91 17.75 o 9 1 0 750.64 713.36 10.91 o 11 1 0 80.36 81.92 8.43 o 13 1 0 407.54 460.16 18.94 o 15 1 0 92.69 81.53 12.02 o 0 2 0 8165.88 7954.03 125.38 o 2 2 0 935.63 882.71 6.74 o 4 2 0 2690.53 2847.57 21.03 o 6 2 0 724.78 699.69 11.44 o 8 2 0 2316.88 2416.19 23.48 o 10 2 0 192.22 210.83 7.05 o 12 2 0 617.26 656.84 22.29 o 14 2 0 123.06 103.52 11.57 o 16 2 0 78.28 70.28 9.73 o 1 3 0 4514.55 4412.30 52.45 o 3 3 0 146.67 114.68 4.69 o 5 3 0 978.02 1038.89 14.85 o 7 3 0 226.57 224.23 6.42 o 9 3 0 2426.74 2475.30 27.46 o 11 3 0 367.97 327.91 13.90 o 13 3 0 108.98 88.03 9.43 o 15 3 0 22.42 17.92 7.27 o 0 4 0 2154.24 2006.98 25.61 o 2 4 0 1616.75 1819.44 36.07 o 4 4 0 173.82 149.02 17.11 o 6 4 0 357.09 341.17 11.70 o 8 4 0 198.35 198.01 8.62 o 10 4 0 66.80 63.32 6.41 o 12 4 0 167.26 152.18 10.74 o 14 4 0 79.74 44.96 8.16 o 1 5 0 1673.20 1559.89 42.98 o 3 5 0 268.82 261.97 13.62 o 5 5 0 71.23 79.58 7.91 o 7 5 0 378.65 392.13 18.06 o 9 5 0 785.16 751.22 14.55 o 11 5 0 39.47 35.46 6.15 o 13 5 0 34.21 36.03 7.84 o 0 6 0 533.95 526.08 19.55 o 2 6 0 50.80 63.16 7.06 o 4 6 0 7.51 28.45 8.21 o 6 6 0 513.96 561.52 23.29 o 8 6 0 533.36 562.75 23.98 o 10 6 0 61.89 69.93 7.99 o 12 6 0 68.55 56.82 6.91 o 1 7 0 312.29 351.94 16.06 o 3 7 0 303.14 334.80 18.23 o 5 7 0 91.22 104.12 17.66 o 7 7 0 324.12 366.66 15.02 o 9 7 0 225.37 240.54 27.58 o 0 8 0 374.15 390.82 24.64 o 2 8 0 186.47 205.74 11.63 o 4 8 0 3.83 1.91 5.04 o 6 8 0 96.11 103.05 11.28 o 8 8 0 73.33 59.80 13.29 o 1 9 0 42.42 40.74 7.92 o -1 -9 1 10.25 10.73 5.03 o 1 -9 1 64.17 67.75 13.30 o -8 -8 1 86.11 71.16 22.61 o -6 -8 1 173.90 180.57 18.34 o -4 -8 1 160.41 160.64 16.84 o -2 -8 1 65.91 77.52 9.25 o 0 -8 1 207.73 202.39 22.15 o 2 -8 1 79.90 84.68 9.24 o 4 -8 1 42.40 39.49 6.42 o 6 -8 1 74.17 65.87 9.33 o -9 -7 1 48.15 42.56 8.30 o -7 -7 1 56.86 58.96 8.45 o -5 -7 1 298.33 295.49 33.59 o -3 -7 1 301.52 336.89 19.15 o -1 -7 1 45.37 39.79 5.65 o 1 -7 1 160.65 153.88 19.52 o 3 -7 1 352.24 343.18 17.05 o 5 -7 1 249.92 212.12 23.41 o 7 -7 1 45.55 45.14 6.86 o 9 -7 1 22.75 27.81 7.63 o -12 -6 1 20.75 10.87 7.68 o -10 -6 1 39.30 40.68 7.56 o -8 -6 1 185.31 164.21 13.00 o -6 -6 1 718.49 732.79 19.48 o -4 -6 1 201.10 181.65 22.59 o -2 -6 1 87.12 76.64 7.89 o 0 -6 1 587.44 599.22 19.16 o 2 -6 1 1052.77 1056.97 28.47 o 4 -6 1 1552.85 1563.96 30.95 o 6 -6 1 185.77 195.38 10.36 o 8 -6 1 77.58 68.87 7.55 o 10 -6 1 143.49 130.55 13.30 o -13 -5 1 110.19 97.75 11.58 o -11 -5 1 317.54 324.53 15.01 o -9 -5 1 466.61 504.30 27.88 o -7 -5 1 634.59 712.76 27.27 o -5 -5 1 1022.48 1049.23 19.87 o -3 -5 1 706.99 700.72 27.43 o -1 -5 1 170.62 160.99 13.70 o 1 -5 1 385.14 424.64 18.79 o 3 -5 1 649.21 643.90 13.71 o 5 -5 1 623.91 636.53 13.58 o 7 -5 1 128.23 128.15 10.38 o 9 -5 1 140.80 148.48 13.57 o 11 -5 1 209.27 314.96 26.97 o 13 -5 1 34.48 36.63 5.56 o -14 -4 1 320.05 362.05 23.67 o -12 -4 1 35.04 40.84 7.05 o -10 -4 1 25.74 23.55 6.15 o -8 -4 1 724.80 752.03 24.65 o -6 -4 1 3801.64 3832.06 48.14 o -4 -4 1 418.43 448.98 12.40 o -2 -4 1 55.07 68.03 10.64 o 0 -4 1 340.42 359.96 10.67 o 2 -4 1 2579.39 2550.04 27.03 o 4 -4 1 2052.92 2067.47 21.65 o 6 -4 1 210.38 220.96 12.07 o 8 -4 1 1020.56 1102.89 60.22 o 10 -4 1 525.38 552.52 33.06 o 12 -4 1 295.75 270.65 15.59 o 14 -4 1 84.28 82.09 14.61 o -15 -3 1 69.84 71.82 9.78 o -13 -3 1 197.61 218.03 14.81 o -11 -3 1 310.51 335.72 13.84 o -9 -3 1 1277.60 1325.54 29.47 o -7 -3 1 321.94 341.03 9.03 o -5 -3 1 4949.15 5165.07 43.43 o -3 -3 1 219.02 240.31 5.66 o -1 -3 1 2918.96 2904.46 21.59 o 1 -3 1 7550.37 7749.12 47.92 o 3 -3 1 2866.10 2633.50 23.20 o 5 -3 1 76.01 80.54 6.61 o 7 -3 1 464.14 551.49 38.77 o 9 -3 1 30.56 35.00 5.83 o 11 -3 1 259.85 233.58 13.33 o 13 -3 1 110.85 104.09 9.99 o 15 -3 1 129.33 133.26 12.18 o -16 -2 1 11.42 14.02 5.76 o -14 -2 1 316.16 323.50 17.93 o -12 -2 1 317.51 316.76 16.48 o -10 -2 1 76.34 69.79 7.12 o -8 -2 1 111.60 121.31 6.64 o -6 -2 1 2010.06 1891.77 18.72 o -2 -2 1 1462.65 1559.35 7.83 o 2 -2 1 12883.92 12613.27 73.64 o 4 -2 1 202.09 215.89 8.07 o 6 -2 1 682.35 724.68 20.68 o 8 -2 1 399.96 399.79 11.22 o 10 -2 1 293.99 297.84 11.76 o 12 -2 1 361.03 377.97 14.87 o 14 -2 1 223.53 222.29 26.84 o 16 -2 1 64.29 53.45 12.09 o -17 -1 1 76.94 55.13 20.38 o -15 -1 1 135.30 122.40 15.02 o -13 -1 1 403.60 397.08 17.36 o -11 -1 1 119.87 123.41 10.12 o -9 -1 1 1348.63 1409.55 26.09 o -7 -1 1 2511.66 2660.47 27.43 o -5 -1 1 5732.77 5606.63 36.32 o -3 -1 1 1347.24 1320.20 9.20 o -1 -1 1 3350.04 2968.70 11.65 o 1 -1 1 1280.76 1111.37 4.96 o 5 -1 1 398.26 389.37 11.12 o 7 -1 1 854.95 874.90 20.90 o 9 -1 1 338.69 333.99 17.68 o 11 -1 1 1076.53 1116.89 34.95 o 13 -1 1 57.33 46.77 5.87 o 15 -1 1 197.03 180.17 20.74 o -16 0 1 0.88 1.49 3.03 o -14 0 1 183.07 172.24 12.99 o -12 0 1 165.39 167.94 11.99 o -10 0 1 365.64 329.70 13.53 o -8 0 1 219.89 231.44 6.69 o -6 0 1 1567.43 1378.70 13.13 o -4 0 1 2361.54 2445.50 15.22 o -2 0 1 97.57 77.55 1.28 o 2 0 1 3421.81 2938.57 14.19 o 4 0 1 5713.37 5495.93 78.61 o 6 0 1 993.49 963.92 14.15 o 8 0 1 518.50 480.15 24.40 o 10 0 1 1068.61 1103.19 20.42 o 12 0 1 292.64 331.14 28.02 o 14 0 1 171.55 198.43 24.27 o 16 0 1 3.53 9.67 7.91 o -17 1 1 75.64 82.29 16.67 o -15 1 1 135.69 121.89 15.55 o -13 1 1 412.95 456.11 32.11 o -11 1 1 121.31 112.48 5.36 o -9 1 1 1317.27 1355.82 16.64 o -7 1 1 2500.46 2654.81 38.76 o -5 1 1 5725.03 5579.51 30.15 o -3 1 1 1375.06 1348.80 10.38 o -1 1 1 3387.46 2996.33 15.99 o 1 1 1 1313.41 1116.39 6.65 o 3 1 1 31648.25 32256.63 386.73 o 5 1 1 400.41 398.64 10.21 o 7 1 1 856.69 840.85 10.08 o 9 1 1 338.39 330.82 10.19 o 11 1 1 1061.16 1069.49 29.32 o 13 1 1 56.70 50.92 7.94 o 15 1 1 204.03 203.61 20.84 o -16 2 1 10.90 9.82 4.72 o -14 2 1 301.04 310.87 18.81 o -12 2 1 324.91 303.02 16.51 o -10 2 1 70.15 71.25 5.23 o -8 2 1 111.69 110.62 9.29 o -6 2 1 1931.81 1810.98 20.56 o -2 2 1 1476.82 1570.98 15.37 o 0 2 1 1375.86 1347.50 6.92 o 2 2 1 12910.96 12604.58 59.40 o 4 2 1 180.02 191.61 4.46 o 6 2 1 667.95 676.47 17.54 o 8 2 1 397.61 398.87 16.60 o 10 2 1 296.49 301.49 9.63 o 12 2 1 374.60 388.02 18.23 o 14 2 1 220.55 229.00 21.70 o 16 2 1 62.75 58.90 13.81 o -15 3 1 73.99 76.70 9.25 o -13 3 1 191.20 170.15 12.39 o -11 3 1 307.16 293.18 11.26 o -9 3 1 1299.30 1299.61 15.51 o -7 3 1 320.59 330.69 8.48 o -5 3 1 5004.21 5280.81 60.80 o -3 3 1 202.13 221.82 4.17 o -1 3 1 2903.25 2866.37 23.40 o 1 3 1 7489.42 7759.27 47.08 o 3 3 1 2928.74 2688.34 22.07 o 5 3 1 70.68 72.93 5.68 o 7 3 1 475.06 517.72 7.54 o 9 3 1 33.86 33.76 4.32 o 11 3 1 260.60 236.97 8.22 o 13 3 1 109.96 106.33 10.60 o 15 3 1 132.51 99.34 14.38 o -14 4 1 324.83 374.40 20.16 o -12 4 1 30.85 33.31 4.51 o -10 4 1 26.16 22.73 3.35 o -8 4 1 705.43 707.48 11.92 o -6 4 1 3821.17 3846.55 54.17 o -4 4 1 412.98 426.46 25.44 o -2 4 1 50.56 51.99 5.71 o 0 4 1 314.08 317.04 5.61 o 2 4 1 2561.00 2478.28 79.56 o 4 4 1 2035.54 2009.03 21.04 o 6 4 1 217.75 214.65 6.69 o 8 4 1 1042.81 1112.85 12.90 o 10 4 1 533.84 565.50 11.89 o 12 4 1 289.05 267.99 23.92 o 14 4 1 83.09 90.29 13.25 o -13 5 1 112.31 103.57 12.68 o -11 5 1 320.67 304.55 26.67 o -9 5 1 478.38 514.16 17.70 o -7 5 1 627.82 641.93 21.64 o -5 5 1 959.56 995.67 19.56 o -3 5 1 712.15 728.48 35.48 o -1 5 1 181.52 178.64 6.25 o 1 5 1 392.35 409.21 12.26 o 3 5 1 690.63 706.53 16.77 o 5 5 1 614.19 636.90 17.34 o 7 5 1 123.92 127.43 12.38 o 9 5 1 134.99 139.13 12.45 o 11 5 1 201.54 232.59 12.71 o 13 5 1 35.16 30.03 8.71 o -12 6 1 19.70 19.17 15.26 o -10 6 1 37.69 34.00 5.89 o -8 6 1 188.00 181.27 12.81 o -6 6 1 749.17 805.92 19.59 o -4 6 1 208.57 213.37 9.88 o -2 6 1 92.54 85.15 7.41 o 0 6 1 580.34 628.35 18.91 o 2 6 1 1066.95 1076.85 38.68 o 4 6 1 1558.22 1579.85 23.63 o 6 6 1 180.79 191.40 9.79 o 8 6 1 74.55 79.17 7.77 o 10 6 1 143.49 139.64 11.87 o 12 6 1 137.45 142.47 16.26 o -9 7 1 45.81 44.99 9.42 o -7 7 1 60.10 68.85 9.44 o -5 7 1 299.70 343.70 18.04 o -3 7 1 299.40 337.37 14.99 o -1 7 1 49.44 54.38 7.17 o 1 7 1 157.44 172.40 10.41 o 3 7 1 334.50 337.41 21.26 o 5 7 1 245.06 259.68 20.43 o 7 7 1 44.84 47.94 6.60 o 9 7 1 22.17 23.00 8.13 o -8 8 1 88.18 86.67 15.64 o -6 8 1 169.93 162.60 12.96 o -4 8 1 162.14 207.09 18.20 o -2 8 1 66.16 85.45 10.94 o 0 8 1 202.85 209.04 10.94 o 2 8 1 78.78 98.45 9.42 o 4 8 1 44.82 41.02 6.95 o 6 8 1 76.13 80.30 8.84 o -1 9 1 9.29 17.05 6.56 o 1 9 1 65.76 70.48 9.13 o -1 -9 2 152.73 151.56 23.24 o 1 -9 2 3.77 4.88 3.06 o -8 -8 2 100.50 101.46 14.62 o -6 -8 2 23.98 9.77 4.49 o -4 -8 2 104.57 104.31 13.69 o -2 -8 2 103.88 113.44 13.32 o 0 -8 2 141.85 138.49 16.54 o 2 -8 2 64.31 63.61 9.15 o 4 -8 2 103.45 123.83 18.42 o 6 -8 2 137.23 112.04 15.36 o -9 -7 2 49.02 40.77 6.76 o -7 -7 2 42.13 43.58 8.35 o -5 -7 2 78.89 85.10 12.52 o -3 -7 2 377.50 343.34 49.32 o -1 -7 2 204.69 194.58 23.91 o 1 -7 2 8.39 8.69 5.34 o 3 -7 2 163.35 190.40 20.57 o 5 -7 2 275.93 242.83 25.12 o 7 -7 2 191.73 184.10 15.69 o 9 -7 2 51.09 40.61 9.71 o -12 -6 2 63.76 47.82 8.11 o -10 -6 2 98.81 89.34 11.30 o -8 -6 2 159.29 178.16 11.10 o -6 -6 2 598.78 631.22 13.08 o -4 -6 2 597.54 629.39 22.67 o -2 -6 2 149.97 177.96 37.03 o 0 -6 2 513.93 532.00 18.78 o 2 -6 2 154.08 155.55 13.93 o 4 -6 2 440.91 434.71 19.88 o 6 -6 2 173.92 168.14 12.49 o 8 -6 2 186.76 204.43 13.52 o 10 -6 2 79.65 70.78 9.51 o 12 -6 2 55.86 44.23 10.36 o -13 -5 2 52.51 42.94 7.96 o -11 -5 2 409.63 430.39 22.31 o -9 -5 2 165.27 173.59 22.70 o -7 -5 2 186.51 189.74 14.25 o -5 -5 2 212.06 200.87 10.79 o -3 -5 2 3597.54 3602.98 107.37 o -1 -5 2 690.30 692.29 23.58 o 1 -5 2 178.41 188.92 12.71 o 3 -5 2 380.29 394.37 8.77 o 5 -5 2 1725.81 1735.74 23.69 o 7 -5 2 441.29 457.13 19.05 o 9 -5 2 208.09 227.87 13.16 o 11 -5 2 132.89 138.97 14.04 o -14 -4 2 176.90 179.46 17.20 o -12 -4 2 129.72 121.53 10.71 o -10 -4 2 311.79 327.71 13.45 o -8 -4 2 364.80 349.19 14.40 o -6 -4 2 1244.24 1220.96 25.87 o -4 -4 2 452.56 447.65 8.01 o -2 -4 2 914.27 865.68 27.84 o 0 -4 2 657.80 601.20 17.77 o 2 -4 2 911.20 930.98 14.77 o 4 -4 2 952.85 945.43 13.86 o 6 -4 2 1351.09 1403.28 31.93 o 8 -4 2 605.28 599.91 21.60 o 10 -4 2 78.82 71.84 8.26 o 12 -4 2 46.23 54.41 10.61 o -15 -3 2 139.08 136.01 13.12 o -13 -3 2 13.23 14.70 4.90 o -11 -3 2 503.60 535.06 16.22 o -9 -3 2 238.79 248.39 14.92 o -7 -3 2 149.17 141.26 8.19 o -5 -3 2 481.96 453.82 11.39 o -3 -3 2 3650.84 3466.42 25.91 o -1 -3 2 1788.49 1853.01 18.35 o 1 -3 2 1197.05 1243.48 14.35 o 3 -3 2 719.04 737.27 11.33 o 5 -3 2 2029.48 1988.27 27.51 o 7 -3 2 230.39 243.03 11.77 o 9 -3 2 131.42 132.68 9.96 o 11 -3 2 277.47 301.25 19.36 o 13 -3 2 214.45 230.70 40.41 o 15 -3 2 88.15 88.77 12.81 o -16 -2 2 153.05 163.72 20.74 o -14 -2 2 72.51 84.77 12.36 o -12 -2 2 961.78 1014.25 24.74 o -10 -2 2 187.09 187.83 11.65 o -8 -2 2 93.29 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