#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219131.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_2219131_Fobs loop_ _publ_author_name 'Li, Bailin' 'Zhang, Shuai' 'Wang, Yifeng' 'Luo, Shuping' _publ_section_title ; (S)-2-[(2-Ammoniophenyl)sulfanylmethyl]pyrrolidinium dibromide ; _journal_coeditor_code PK2105 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1549 _journal_volume 64 _journal_year 2008 _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 7.9399 _cell_length_b 10.8427 _cell_length_c 17.6584 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file pk2105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd27614 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 181.96 _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 0 755.61 999.19 75.53 o 4 0 0 4303.05 4583.49 217.77 o 6 0 0 82.31 115.55 96.57 o 8 0 0 0.57 -62.99 112.83 o 1 1 0 5650.73 6542.21 750.47 o 2 1 0 32415.42 40465.18 523.16 o 3 1 0 405.53 430.75 49.37 o 4 1 0 5030.09 5896.84 171.97 o 5 1 0 1468.47 1617.51 115.94 o 6 1 0 89.13 69.16 61.07 o 7 1 0 1080.02 1106.92 127.05 o 8 1 0 345.64 404.56 113.29 o 9 1 0 4.22 53.41 95.16 o 0 2 0 1461.03 1678.49 181.43 o 1 2 0 10053.03 10461.85 1270.08 o 2 2 0 1449.73 1715.68 146.05 o 3 2 0 1144.56 1307.63 115.83 o 4 2 0 9.98 23.07 30.79 o 5 2 0 830.09 959.65 165.10 o 6 2 0 387.63 408.24 69.51 o 7 2 0 129.57 134.07 80.28 o 8 2 0 158.78 111.52 90.72 o 9 2 0 4.17 37.96 152.25 o 10 2 0 304.09 269.47 163.31 o 1 3 0 5727.52 5560.23 401.70 o 2 3 0 2343.81 2213.32 266.81 o 3 3 0 1708.98 1807.01 196.34 o 4 3 0 2530.94 2697.77 245.18 o 5 3 0 2684.25 2712.84 324.50 o 6 3 0 4200.18 3657.64 187.82 o 7 3 0 628.02 595.80 115.49 o 8 3 0 154.62 194.59 151.63 o 9 3 0 0.79 13.18 96.11 o 0 4 0 120.22 132.03 24.66 o 1 4 0 644.91 623.02 43.10 o 2 4 0 10924.06 10189.83 916.10 o 3 4 0 4421.92 4452.87 370.37 o 4 4 0 2598.67 2430.18 249.06 o 5 4 0 742.87 617.99 93.32 o 6 4 0 706.31 656.29 107.93 o 7 4 0 54.60 68.20 80.86 o 8 4 0 750.42 811.18 222.77 o 9 4 0 169.51 215.85 116.43 o 1 5 0 42.17 55.13 20.04 o 2 5 0 1057.84 1055.41 113.36 o 3 5 0 304.79 345.28 37.09 o 4 5 0 3709.70 3337.26 200.28 o 5 5 0 146.89 113.21 68.69 o 6 5 0 3106.93 2758.42 388.95 o 7 5 0 173.19 180.24 103.83 o 8 5 0 13.24 -93.52 92.49 o 9 5 0 2.00 -44.61 91.35 o 0 6 0 382.49 435.83 61.43 o 1 6 0 1162.58 1232.95 50.17 o 2 6 0 1431.22 1378.72 115.97 o 3 6 0 0.14 8.35 38.72 o 4 6 0 4307.59 4127.98 312.98 o 5 6 0 460.16 358.88 74.47 o 6 6 0 400.81 368.58 83.30 o 7 6 0 50.09 12.40 93.97 o 8 6 0 889.60 723.91 156.93 o 9 6 0 24.18 28.71 103.45 o 1 7 0 27.23 32.41 26.10 o 2 7 0 355.22 366.20 46.48 o 3 7 0 1105.07 1072.08 105.65 o 4 7 0 3233.01 3006.71 220.53 o 5 7 0 194.44 210.02 63.03 o 6 7 0 1014.62 956.40 149.38 o 7 7 0 320.08 256.13 112.30 o 8 7 0 74.75 170.16 117.38 o 0 8 0 2653.22 2594.12 116.15 o 1 8 0 40.46 64.77 38.31 o 2 8 0 212.23 230.63 56.18 o 3 8 0 469.91 573.95 72.67 o 4 8 0 49.50 32.22 54.41 o 5 8 0 689.15 742.52 119.90 o 6 8 0 249.52 275.88 113.96 o 7 8 0 122.91 54.90 97.90 o 8 8 0 100.39 136.54 126.66 o 1 9 0 90.06 119.87 50.96 o 2 9 0 2619.28 2680.98 140.21 o 3 9 0 411.55 467.54 76.73 o 4 9 0 347.97 310.56 72.73 o 5 9 0 67.27 56.07 75.41 o 6 9 0 1.21 105.79 98.14 o 7 9 0 77.45 39.83 106.89 o 0 10 0 2411.48 2803.87 274.57 o 1 10 0 0.46 -21.33 61.35 o 2 10 0 672.53 781.01 88.38 o 3 10 0 169.09 159.10 66.03 o 4 10 0 115.67 110.56 82.95 o 5 10 0 155.73 125.79 84.12 o 6 10 0 25.32 -4.32 97.92 o 7 10 0 0.50 -44.63 160.18 o 1 11 0 155.90 119.51 77.74 o 2 11 0 648.26 780.35 116.31 o 3 11 0 9.91 46.88 68.68 o 4 11 0 27.27 0.48 79.35 o 5 11 0 17.76 -36.24 81.03 o 6 11 0 19.81 -123.00 103.48 o 0 12 0 486.68 826.58 225.26 o 1 12 0 6.37 -45.48 108.15 o 2 12 0 9.87 11.82 91.86 o 3 12 0 206.84 367.96 129.08 o 4 12 0 29.69 64.59 83.19 o 5 12 0 12.33 138.89 103.68 o 1 13 0 181.59 361.84 138.89 o 2 13 0 38.07 22.11 169.77 o 3 13 0 50.92 -29.22 105.19 o 1 0 1 4544.48 4981.21 361.40 o 2 0 1 11110.05 12747.26 1296.82 o 3 0 1 456.83 546.29 54.86 o 4 0 1 3127.13 3702.42 225.22 o 5 0 1 5111.66 6439.83 204.83 o 6 0 1 7532.19 8028.04 566.90 o 7 0 1 373.76 382.83 94.01 o 8 0 1 56.56 35.32 87.08 o 9 0 1 98.34 47.34 150.17 o 10 0 1 186.43 27.32 128.27 o -9 1 1 221.78 324.74 177.07 o -8 1 1 1304.48 1153.76 215.48 o -7 1 1 227.56 187.54 86.49 o -6 1 1 739.03 897.66 112.22 o -5 1 1 762.13 847.93 77.19 o -4 1 1 4200.46 4743.04 367.43 o -3 1 1 5221.81 5746.11 226.05 o -2 1 1 21062.96 27128.68 1570.49 o -1 1 1 2058.68 2544.65 155.37 o 0 1 1 433.66 523.71 38.60 o 1 1 1 1927.47 1786.09 80.42 o 2 1 1 19974.77 20056.57 232.25 o 3 1 1 4951.32 5410.83 194.91 o 4 1 1 5098.34 5696.13 233.68 o 5 1 1 654.08 775.12 121.61 o 6 1 1 873.82 876.72 146.22 o 7 1 1 233.53 282.89 88.38 o 8 1 1 1196.76 1042.03 188.57 o 9 1 1 247.06 249.43 117.90 o -10 2 1 67.18 124.30 148.71 o -9 2 1 2.59 -27.95 96.21 o -8 2 1 326.42 272.19 164.15 o -7 2 1 1319.18 1258.47 112.73 o -6 2 1 2000.75 1784.35 114.13 o -5 2 1 2365.78 2356.02 109.98 o -4 2 1 10146.94 10951.11 771.80 o -3 2 1 85.12 121.48 26.45 o -2 2 1 3281.15 3913.88 250.11 o -1 2 1 291.71 316.24 25.29 o 0 2 1 3614.79 3960.04 215.89 o 1 2 1 657.19 633.47 145.57 o 2 2 1 3303.02 3014.42 117.47 o 3 2 1 217.83 213.25 73.52 o 4 2 1 9745.79 8623.40 305.01 o 5 2 1 2637.22 2739.18 339.30 o 6 2 1 1964.75 2050.46 437.40 o 7 2 1 1259.93 1226.69 159.89 o 8 2 1 328.96 160.72 98.41 o 9 2 1 13.78 -19.32 91.18 o 10 2 1 85.72 269.67 171.02 o -9 3 1 220.80 132.99 108.98 o -8 3 1 395.62 308.56 115.60 o -7 3 1 636.30 700.74 148.93 o -6 3 1 418.48 357.21 71.31 o -5 3 1 1790.19 1848.53 208.58 o -4 3 1 274.31 361.38 52.51 o -3 3 1 1203.85 1410.25 86.99 o -2 3 1 3800.51 4280.08 226.29 o -1 3 1 7343.13 7401.62 367.78 o 0 3 1 9671.75 10720.82 580.79 o 1 3 1 6969.12 6450.36 1251.22 o 2 3 1 3393.43 3401.83 557.31 o 3 3 1 1543.88 1451.55 115.91 o 4 3 1 240.45 277.00 85.83 o 5 3 1 2091.59 1997.22 390.48 o 6 3 1 445.95 314.18 72.39 o 7 3 1 554.98 558.43 111.62 o 8 3 1 342.31 381.27 116.51 o 9 3 1 219.83 160.18 162.06 o -9 4 1 78.98 32.69 97.93 o -8 4 1 260.68 275.37 115.65 o -7 4 1 508.75 500.67 121.82 o -6 4 1 106.80 80.16 61.93 o -5 4 1 519.54 463.20 71.80 o -4 4 1 1925.57 2254.92 165.74 o -3 4 1 7033.95 7926.58 514.01 o -2 4 1 6392.68 5942.48 471.22 o -1 4 1 2461.61 2593.64 116.40 o 0 4 1 1981.54 2261.39 117.53 o 1 4 1 2257.41 2287.13 196.28 o 2 4 1 6296.62 5592.96 572.77 o 3 4 1 6995.18 6804.32 652.75 o 4 4 1 2060.20 2117.43 239.41 o 5 4 1 474.32 581.33 131.86 o 6 4 1 128.20 105.75 76.32 o 7 4 1 425.09 315.54 99.81 o 8 4 1 243.53 41.51 144.12 o 9 4 1 83.61 138.28 163.93 o -9 5 1 23.21 15.48 97.21 o -8 5 1 157.06 166.62 106.68 o -7 5 1 22.63 0.57 86.48 o -6 5 1 325.72 284.12 75.51 o -5 5 1 519.49 499.47 76.43 o -4 5 1 825.84 779.70 72.01 o -3 5 1 19.05 32.06 35.36 o -2 5 1 1348.32 1283.28 110.10 o -1 5 1 5328.46 5448.34 157.52 o 0 5 1 23500.23 21235.05 1507.55 o 1 5 1 4744.38 4612.84 329.87 o 2 5 1 1425.45 1417.32 142.08 o 3 5 1 29.08 25.14 28.60 o 4 5 1 990.12 801.45 95.98 o 5 5 1 473.92 301.20 82.60 o 6 5 1 280.58 234.02 89.53 o 7 5 1 23.97 26.17 82.26 o 8 5 1 146.68 226.71 161.22 o 9 5 1 15.10 48.51 100.85 o -9 6 1 21.57 -27.64 103.59 o -8 6 1 48.08 18.78 99.36 o -7 6 1 107.67 20.08 98.44 o -6 6 1 49.89 34.02 85.42 o -5 6 1 478.88 503.73 71.72 o -4 6 1 454.35 422.44 62.84 o -3 6 1 561.85 574.34 63.29 o -2 6 1 8924.94 8195.08 620.18 o -1 6 1 2546.97 2558.73 65.79 o 0 6 1 220.02 235.66 29.24 o 1 6 1 2371.21 2355.23 144.06 o 2 6 1 8506.38 7305.80 606.00 o 3 6 1 595.31 621.39 64.89 o 4 6 1 543.36 529.57 76.78 o 5 6 1 487.05 456.97 96.13 o 6 6 1 37.76 -5.53 72.15 o 7 6 1 124.94 85.82 100.31 o 8 6 1 34.51 -23.11 93.87 o 9 6 1 12.16 -44.46 103.37 o -8 7 1 13.66 -23.13 88.58 o -7 7 1 80.95 96.98 99.92 o -6 7 1 95.29 52.28 89.51 o -5 7 1 186.03 194.95 76.04 o -4 7 1 841.05 762.25 81.97 o -3 7 1 1147.23 1105.27 82.36 o -2 7 1 2112.71 2082.37 97.98 o -1 7 1 744.23 769.39 46.61 o 0 7 1 5205.34 5523.77 209.28 o 1 7 1 728.91 732.09 53.10 o 2 7 1 2149.65 2011.76 148.51 o 3 7 1 1419.89 1481.78 156.60 o 4 7 1 869.18 895.48 85.97 o 5 7 1 219.61 194.34 73.29 o 6 7 1 98.71 88.86 70.34 o 7 7 1 63.25 62.67 95.83 o 8 7 1 6.09 41.77 100.10 o -8 8 1 39.53 12.62 106.10 o -7 8 1 49.89 13.64 99.91 o -6 8 1 274.88 237.33 108.98 o -5 8 1 444.79 382.87 93.63 o -4 8 1 635.27 657.35 83.43 o -3 8 1 719.91 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13 1 38.30 72.06 118.30 o 2 13 1 55.55 99.90 170.19 o 3 13 1 43.46 126.39 177.49 o 0 0 2 11622.76 10442.01 168.62 o 1 0 2 2849.61 4133.02 285.49 o 2 0 2 1750.81 2166.68 98.10 o 3 0 2 276.62 281.60 45.64 o 4 0 2 3702.27 3824.57 160.85 o 5 0 2 10.48 9.79 48.50 o 6 0 2 11.46 12.54 59.47 o 7 0 2 185.18 254.22 89.00 o 8 0 2 8.86 62.16 86.94 o 9 0 2 96.82 -44.42 121.80 o 10 0 2 143.84 189.79 158.30 o -9 1 2 222.43 73.21 144.75 o -8 1 2 222.36 205.99 82.47 o -7 1 2 264.30 303.70 94.16 o -6 1 2 9.85 -3.88 60.24 o -5 1 2 855.71 919.94 99.25 o -4 1 2 1803.51 1932.44 180.70 o -3 1 2 17380.92 19168.53 969.56 o -2 1 2 7969.09 10131.00 541.73 o -1 1 2 140.03 220.82 19.30 o 0 1 2 60.35 69.80 10.79 o 1 1 2 40.82 88.47 13.96 o 2 1 2 7347.68 7827.54 691.98 o 3 1 2 17398.93 19323.70 1617.63 o 4 1 2 2001.61 2252.68 108.69 o 5 1 2 793.85 888.05 88.06 o 6 1 2 17.07 38.38 58.41 o 7 1 2 238.70 279.25 87.15 o 8 1 2 186.93 270.05 100.20 o 9 1 2 210.77 221.38 115.06 o 10 1 2 118.99 154.34 103.82 o -9 2 2 292.92 281.36 171.86 o -8 2 2 21.26 20.48 73.85 o -7 2 2 320.80 296.05 66.59 o -6 2 2 88.97 72.58 55.23 o -5 2 2 1261.56 1307.74 89.40 o -4 2 2 1119.06 1147.19 75.52 o -3 2 2 3051.94 3427.42 160.54 o -2 2 2 13900.26 14927.60 865.00 o -1 2 2 29993.13 30923.13 1881.31 o 0 2 2 8651.86 9877.22 849.32 o 1 2 2 33111.01 32657.93 7355.44 o 2 2 2 14011.12 13809.02 2726.84 o 3 2 2 3102.54 3268.44 243.45 o 4 2 2 1234.16 1222.26 70.44 o 5 2 2 1402.99 1419.25 148.94 o 6 2 2 109.58 153.66 55.18 o 7 2 2 309.85 282.95 87.89 o 8 2 2 30.03 79.88 136.61 o 9 2 2 321.47 245.37 121.75 o -9 3 2 162.23 192.75 112.92 o -8 3 2 294.52 221.47 109.65 o -7 3 2 738.15 751.44 105.35 o -6 3 2 308.50 347.01 63.37 o -5 3 2 2750.85 2421.41 203.15 o -4 3 2 4079.11 4349.43 267.76 o -3 3 2 3416.86 3621.44 193.79 o -2 3 2 1033.15 1062.82 74.76 o -1 3 2 10112.41 10808.36 241.29 o 0 3 2 8018.13 9129.98 643.57 o 1 3 2 9644.15 10022.67 1977.70 o 2 3 2 1048.17 994.42 255.44 o 3 3 2 3105.12 2939.83 341.29 o 4 3 2 3960.82 4152.27 630.32 o 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