#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206755.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_2206755_Fobs loop_ _publ_author_name 'Babai, Arash' 'Mudring, Anja-Verena' _publ_section_title ; N-Methyl-N-propylpyrrolidinium iodide ; _journal_coeditor_code NC6042 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2913 _journal_page_last o2915 _journal_volume 61 _journal_year 2005 _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 7.6816 _cell_length_b 11.8247 _cell_length_c 12.0196 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7262 _[local]_cod_data_source_file nc6042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' abca1 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.08 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 16022.80 10535.34 45.41 o 4 0 0 1.49 33.86 9.99 o 6 0 0 2937.52 2979.02 45.45 o 8 0 0 2134.56 2312.60 105.72 o 10 0 0 746.02 711.01 20.56 o 1 1 0 41.71 63.51 5.78 o 3 1 0 1708.93 1609.28 42.75 o 4 1 0 14570.11 9399.01 28.04 o 5 1 0 528.59 504.89 9.60 o 6 1 0 2844.57 2895.44 38.98 o 7 1 0 820.09 814.24 13.32 o 8 1 0 3.55 10.42 4.41 o 9 1 0 205.28 207.91 6.44 o 10 1 0 347.61 348.47 13.45 o 0 2 0 1278.60 1445.91 14.80 o 1 2 0 5060.02 5013.63 56.91 o 4 2 0 66.06 65.82 3.50 o 5 2 0 5017.35 4623.92 295.29 o 6 2 0 1879.46 1798.31 159.34 o 7 2 0 698.46 702.52 16.27 o 8 2 0 1896.78 1925.35 40.84 o 9 2 0 38.63 44.08 3.50 o 10 2 0 230.68 212.95 9.77 o 2 3 0 2749.37 2473.23 29.54 o 3 3 0 686.12 631.99 15.49 o 4 3 0 2671.21 2508.46 52.55 o 5 3 0 1454.41 1418.45 18.32 o 6 3 0 1602.20 1447.11 81.52 o 7 3 0 2710.25 2817.17 248.73 o 8 3 0 23.00 24.82 3.80 o 9 3 0 1001.80 1062.17 29.09 o 10 3 0 42.86 36.03 3.85 o 0 4 0 313.64 281.11 11.04 o 1 4 0 3971.73 3789.60 62.62 o 2 4 0 208.89 181.35 4.62 o 3 4 0 12166.95 12317.55 253.32 o 4 4 0 45.93 56.63 3.76 o 5 4 0 7223.38 7263.05 122.77 o 6 4 0 17.35 16.98 3.58 o 7 4 0 397.68 403.47 12.77 o 8 4 0 5.09 7.47 3.45 o 9 4 0 148.01 166.65 3.90 o 10 4 0 0.17 2.52 4.14 o 2 5 0 1659.21 1540.12 21.67 o 3 5 0 4043.08 3964.09 64.29 o 4 5 0 1234.79 1233.42 9.62 o 5 5 0 296.25 282.26 5.72 o 6 5 0 728.84 705.12 5.39 o 7 5 0 2382.70 2313.66 183.92 o 8 5 0 0.34 2.98 3.49 o 9 5 0 1351.47 1308.57 40.77 o 10 5 0 17.29 16.79 3.99 o 0 6 0 3760.14 3672.46 78.29 o 1 6 0 896.50 870.38 16.63 o 2 6 0 3191.35 2992.04 52.64 o 3 6 0 3850.43 3594.85 47.93 o 4 6 0 91.41 99.39 4.56 o 5 6 0 3984.21 3954.94 37.83 o 6 6 0 1130.40 1140.30 13.54 o 7 6 0 459.64 469.83 7.62 o 8 6 0 806.94 824.72 72.80 o 9 6 0 113.81 109.64 11.48 o 1 7 0 1447.22 1348.22 36.83 o 2 7 0 5017.46 4786.95 129.66 o 3 7 0 275.88 248.26 5.22 o 4 7 0 6958.83 6959.86 132.19 o 5 7 0 253.90 232.99 4.68 o 6 7 0 1486.31 1562.62 15.66 o 7 7 0 423.25 430.67 8.58 o 8 7 0 55.97 59.52 5.00 o 9 7 0 75.42 53.74 6.89 o 0 8 0 11912.85 11861.72 610.30 o 1 8 0 29.47 21.58 4.48 o 2 8 0 3917.29 3897.64 120.32 o 3 8 0 501.46 436.43 6.21 o 4 8 0 143.15 144.85 4.40 o 5 8 0 0.25 5.53 3.45 o 6 8 0 1303.96 1331.91 21.94 o 7 8 0 23.91 33.27 3.95 o 8 8 0 1470.37 1471.48 35.70 o 9 8 0 14.78 10.60 4.70 o 1 9 0 571.04 519.93 19.16 o 2 9 0 2089.64 2119.09 62.43 o 3 9 0 208.30 204.39 8.67 o 4 9 0 3404.04 3503.56 84.02 o 5 9 0 55.08 53.74 4.18 o 6 9 0 1215.76 1243.08 11.55 o 7 9 0 99.73 110.98 10.17 o 8 9 0 12.37 12.26 4.12 o 0 10 0 4343.66 4215.92 326.42 o 1 10 0 248.41 237.73 7.62 o 2 10 0 2296.19 2262.29 80.82 o 3 10 0 2256.65 2169.80 75.54 o 4 10 0 2.36 4.48 3.74 o 5 10 0 732.15 752.19 19.96 o 6 10 0 408.28 393.19 9.41 o 7 10 0 163.30 168.03 6.61 o 8 10 0 300.34 236.03 11.02 o 1 11 0 1960.57 1919.26 98.50 o 2 11 0 749.42 732.08 21.08 o 3 11 0 230.23 240.25 9.15 o 4 11 0 637.59 666.83 14.48 o 5 11 0 152.40 156.92 5.31 o 6 11 0 109.79 110.80 8.87 o 7 11 0 743.44 685.60 21.48 o 0 12 0 3.32 8.27 5.39 o 1 12 0 480.32 464.86 15.69 o 2 12 0 1.01 4.73 3.44 o 3 12 0 1614.13 1614.07 65.59 o 4 12 0 0.88 -2.29 4.16 o 5 12 0 1271.88 1286.46 49.86 o 6 12 0 6.49 5.10 4.62 o 1 13 0 2008.99 2007.45 68.46 o 2 13 0 82.90 80.87 6.81 o 3 13 0 211.89 216.38 10.84 o 4 13 0 55.88 64.48 4.11 o 5 13 0 184.42 170.13 8.82 o 6 13 0 1.69 5.63 4.09 o 0 14 0 419.57 404.35 40.34 o 1 14 0 155.59 146.84 10.87 o 2 14 0 205.63 214.50 13.57 o 3 14 0 542.85 496.49 31.06 o 4 14 0 0.31 1.99 4.25 o 5 14 0 309.33 307.31 22.96 o 1 15 0 226.02 217.57 10.04 o 2 15 0 322.07 282.13 12.71 o 3 15 0 67.62 54.03 5.09 o 1 0 1 911.87 980.22 29.24 o 2 0 1 748.06 697.95 20.02 o 4 0 1 45.51 46.32 3.91 o 5 0 1 10135.00 10377.06 110.04 o 6 0 1 4.47 13.96 3.63 o 7 0 1 1063.24 1084.54 26.48 o 8 0 1 24.01 25.35 3.72 o 9 0 1 141.24 153.06 3.78 o 10 0 1 9.73 16.34 3.77 o -10 1 1 40.13 45.71 3.57 o -9 1 1 1169.77 1230.35 26.48 o -8 1 1 17.12 22.60 3.44 o -7 1 1 3069.84 3147.61 50.21 o -6 1 1 545.13 552.82 6.03 o -5 1 1 1027.39 995.65 10.64 o -4 1 1 1045.27 876.11 92.56 o -3 1 1 2462.75 2245.24 124.04 o -2 1 1 1980.97 1908.33 26.58 o -1 1 1 17238.81 21231.86 69.65 o 0 1 1 113.76 143.28 8.29 o 2 1 1 2050.41 1960.14 36.94 o 3 1 1 2475.50 2517.86 109.23 o 4 1 1 975.89 888.34 51.87 o 5 1 1 958.56 900.50 56.32 o 6 1 1 532.60 539.17 8.11 o 7 1 1 3186.40 3288.20 74.07 o 8 1 1 14.84 20.68 3.71 o 9 1 1 1146.64 1211.37 23.42 o 10 1 1 40.78 46.78 3.81 o -10 2 1 206.78 202.97 4.33 o -9 2 1 70.44 85.66 3.95 o -8 2 1 1205.54 1292.13 16.95 o -7 2 1 390.52 402.14 6.49 o -6 2 1 1143.12 1099.32 73.85 o -5 2 1 4309.96 3974.74 218.25 o -4 2 1 125.60 126.53 3.73 o -3 2 1 7708.36 7670.28 153.80 o -2 2 1 7525.46 7585.42 121.30 o -1 2 1 4635.75 4683.10 48.38 o 0 2 1 9048.65 10446.89 94.87 o 1 2 1 4535.48 4385.99 14.22 o 2 2 1 7524.07 7360.27 148.74 o 3 2 1 7744.19 7730.11 147.50 o 4 2 1 128.36 137.59 5.30 o 5 2 1 4351.35 4447.87 65.84 o 6 2 1 1138.69 1114.84 99.26 o 7 2 1 350.58 369.98 7.52 o 8 2 1 1175.57 1257.49 29.50 o 9 2 1 72.79 86.18 3.69 o 10 2 1 220.80 214.60 4.48 o -10 3 1 313.92 289.87 7.24 o -9 3 1 228.86 241.44 4.14 o -8 3 1 20.88 22.63 3.68 o -7 3 1 448.23 459.85 29.52 o -6 3 1 2584.80 2309.98 208.11 o -5 3 1 285.67 279.36 5.58 o -4 3 1 10670.98 11011.71 167.18 o -3 3 1 1113.99 1094.36 16.89 o -2 3 1 5584.68 5559.77 101.54 o -1 3 1 7284.60 7531.71 95.95 o 0 3 1 84.00 83.09 6.29 o 1 3 1 7185.14 7198.95 70.35 o 2 3 1 5370.59 5117.46 61.49 o 3 3 1 1137.20 1089.94 17.86 o 4 3 1 10851.05 11093.85 273.69 o 5 3 1 287.93 266.82 10.40 o 6 3 1 2617.02 2638.20 50.93 o 7 3 1 425.35 437.26 46.03 o 8 3 1 22.97 24.63 3.49 o 9 3 1 233.91 241.48 7.76 o 10 3 1 316.88 296.99 18.63 o -10 4 1 396.81 348.85 16.67 o -9 4 1 0.86 2.76 3.90 o -8 4 1 1944.28 1998.46 70.10 o -7 4 1 77.29 70.78 5.12 o -6 4 1 2507.40 2523.09 42.11 o -5 4 1 20.68 19.06 4.01 o -4 4 1 80.67 74.72 3.86 o -3 4 1 275.70 301.43 5.49 o -2 4 1 7278.42 7149.83 98.49 o -1 4 1 66.94 93.50 11.90 o 1 4 1 62.50 69.26 6.87 o 2 4 1 7685.84 7399.86 87.92 o 3 4 1 282.08 298.83 5.16 o 4 4 1 75.75 69.89 3.81 o 5 4 1 17.24 20.74 4.54 o 6 4 1 2597.53 2448.70 189.30 o 7 4 1 80.87 81.82 3.75 o 8 4 1 1946.87 1977.54 181.14 o 9 4 1 0.76 3.22 3.39 o 10 4 1 371.66 307.47 11.98 o -10 5 1 168.44 138.69 9.54 o -9 5 1 102.98 123.40 4.20 o -8 5 1 12.52 12.53 4.25 o -7 5 1 157.49 172.30 15.22 o -6 5 1 2347.86 2427.55 43.42 o -5 5 1 181.11 186.60 5.30 o -4 5 1 9361.33 9600.66 153.24 o -3 5 1 303.07 306.72 5.05 o -2 5 1 8895.45 8804.13 64.76 o -1 5 1 1357.08 1300.21 26.39 o 0 5 1 42.22 43.64 5.45 o 1 5 1 1291.43 1194.30 19.42 o 2 5 1 8954.29 8581.80 125.91 o 3 5 1 298.52 292.94 7.97 o 4 5 1 9410.50 9363.53 103.73 o 5 5 1 158.43 151.16 3.80 o 6 5 1 2355.60 2425.36 19.93 o 7 5 1 166.19 172.88 15.78 o 8 5 1 10.89 12.64 3.31 o 9 5 1 106.75 112.95 3.85 o 10 5 1 160.39 121.17 5.31 o -9 6 1 65.89 59.44 7.00 o -8 6 1 889.18 843.42 100.78 o -7 6 1 144.76 156.22 3.61 o -6 6 1 1114.25 1156.07 9.96 o -5 6 1 1551.83 1571.61 28.08 o -4 6 1 127.26 125.23 3.75 o -3 6 1 3291.81 3273.67 32.65 o -2 6 1 5346.70 5340.12 60.79 o -1 6 1 621.07 588.07 10.18 o 0 6 1 9575.80 9706.32 183.42 o 1 6 1 595.88 555.51 11.59 o 2 6 1 5112.79 4974.58 117.64 o 3 6 1 3358.57 3226.85 61.86 o 4 6 1 136.79 125.13 4.48 o 5 6 1 1524.79 1505.50 18.78 o 6 6 1 1058.87 1072.79 9.72 o 7 6 1 144.27 148.21 3.54 o 8 6 1 906.32 867.40 65.08 o 9 6 1 72.49 69.66 5.19 o -9 7 1 443.42 379.83 55.59 o -8 7 1 7.04 3.66 4.51 o -7 7 1 1381.67 1410.59 20.91 o -6 7 1 491.84 482.61 7.67 o -5 7 1 515.30 512.30 8.92 o -4 7 1 1580.83 1632.43 18.39 o -3 7 1 965.08 987.96 7.51 o -2 7 1 1205.27 1185.35 17.43 o -1 7 1 8185.91 8013.08 245.68 o 0 7 1 57.55 57.27 6.47 o 1 7 1 8362.80 8188.00 189.67 o 2 7 1 1233.65 1203.25 40.99 o 3 7 1 1033.97 994.02 26.86 o 4 7 1 1516.11 1521.10 38.95 o 5 7 1 586.74 572.12 11.46 o 6 7 1 483.20 461.29 3.96 o 7 7 1 1359.45 1401.33 25.52 o 8 7 1 7.56 11.34 3.61 o 9 7 1 425.45 387.21 44.45 o -9 8 1 48.83 41.45 7.24 o -8 8 1 51.28 40.60 3.90 o -7 8 1 297.99 315.70 5.62 o -6 8 1 16.36 14.62 3.90 o -5 8 1 3342.82 3502.31 20.71 o -4 8 1 68.36 67.69 3.76 o -3 8 1 6152.13 6236.15 121.57 o -2 8 1 258.24 255.57 13.37 o -1 8 1 1426.43 1344.32 44.85 o 0 8 1 311.65 292.19 12.82 o 1 8 1 1439.52 1378.71 44.22 o 2 8 1 274.10 253.73 8.90 o 3 8 1 6098.60 5963.66 164.19 o 4 8 1 62.16 63.15 4.18 o 5 8 1 3381.23 3402.81 68.93 o 6 8 1 18.67 16.21 4.10 o 7 8 1 303.31 304.18 4.23 o 8 8 1 48.10 45.63 4.13 o 9 8 1 42.98 41.67 5.20 o -8 9 1 6.71 3.64 4.70 o -7 9 1 952.54 955.63 24.32 o -6 9 1 44.06 57.21 3.64 o -5 9 1 565.67 570.79 4.23 o -4 9 1 173.19 187.37 3.93 o -3 9 1 894.37 927.00 18.49 o -2 9 1 309.73 302.46 9.01 o -1 9 1 5565.96 5529.44 189.36 o 0 9 1 1.79 9.00 4.91 o 1 9 1 5461.84 5566.27 171.74 o 2 9 1 333.48 321.33 13.07 o 3 9 1 834.60 833.64 22.61 o 4 9 1 153.15 164.90 7.70 o 5 9 1 523.75 511.46 13.08 o 6 9 1 43.71 51.68 3.86 o 7 9 1 950.17 919.43 23.90 o 8 9 1 6.48 6.91 3.73 o -8 10 1 240.85 200.08 10.73 o -7 10 1 214.96 217.80 4.50 o -6 10 1 247.91 258.71 4.33 o -5 10 1 1676.47 1717.72 19.58 o -4 10 1 4.44 2.68 3.53 o -3 10 1 2041.43 2073.58 54.88 o -2 10 1 767.27 769.75 18.08 o -1 10 1 530.57 517.40 20.99 o 0 10 1 2057.47 1992.21 65.27 o 1 10 1 541.43 520.59 19.05 o 2 10 1 799.04 803.39 32.59 o 3 10 1 2038.62 2010.88 70.34 o 4 10 1 4.95 11.13 4.04 o 5 10 1 1650.09 1688.12 61.17 o 6 10 1 255.60 252.86 7.84 o 7 10 1 221.65 227.35 7.49 o 8 10 1 230.05 195.70 10.88 o -7 11 1 272.29 226.84 9.77 o -6 11 1 395.49 410.48 6.19 o -5 11 1 21.52 22.29 3.41 o -4 11 1 1679.37 1766.86 43.39 o -3 11 1 244.32 242.18 6.46 o -2 11 1 1166.08 1203.89 35.67 o -1 11 1 1014.58 1012.38 45.66 o 0 11 1 22.25 16.24 4.55 o 1 11 1 1034.94 1008.91 41.69 o 2 11 1 1119.60 1126.68 33.13 o 3 11 1 257.91 255.22 11.68 o 4 11 1 1697.37 1757.54 73.12 o 5 11 1 22.93 23.73 4.26 o 6 11 1 380.28 384.67 14.43 o 7 11 1 277.23 253.69 10.27 o -6 12 1 415.51 390.93 9.69 o -5 12 1 39.40 41.32 4.16 o -4 12 1 13.84 19.85 3.92 o -3 12 1 104.84 109.59 4.26 o -2 12 1 1346.28 1374.86 56.33 o -1 12 1 29.91 34.96 3.52 o 0 12 1 2790.84 2757.76 122.16 o 1 12 1 26.02 32.13 4.59 o 2 12 1 1321.30 1322.48 58.31 o 3 12 1 108.97 108.74 4.81 o 4 12 1 13.30 19.03 3.86 o 5 12 1 41.85 35.43 4.03 o 6 12 1 395.30 366.65 16.41 o -6 13 1 514.31 453.03 23.03 o -5 13 1 5.10 5.18 3.82 o -4 13 1 1240.44 1217.22 55.73 o -3 13 1 4.52 5.74 3.32 o -2 13 1 834.43 835.19 22.84 o -1 13 1 30.06 35.83 4.18 o 0 13 1 0.80 8.35 4.54 o 1 13 1 29.73 41.15 9.08 o 2 13 1 836.18 836.23 26.84 o 3 13 1 4.43 3.39 3.57 o 4 13 1 1222.76 1194.84 62.73 o 5 13 1 4.06 4.99 4.59 o 6 13 1 528.00 411.84 24.27 o -5 14 1 135.33 71.58 12.42 o -4 14 1 8.63 11.69 5.13 o -3 14 1 290.28 274.54 17.13 o -2 14 1 490.21 496.39 20.73 o -1 14 1 23.90 21.48 3.64 o 0 14 1 961.63 966.58 69.41 o 1 14 1 22.44 17.79 3.90 o 2 14 1 497.72 494.10 21.43 o 3 14 1 300.33 285.94 17.20 o 4 14 1 9.52 8.48 4.56 o 5 14 1 135.46 104.48 10.16 o -3 15 1 89.59 85.88 5.08 o -2 15 1 154.81 145.63 8.45 o -1 15 1 564.18 530.44 29.28 o 0 15 1 27.58 26.66 4.43 o 1 15 1 566.16 530.89 26.41 o 2 15 1 163.58 141.21 10.12 o 3 15 1 90.03 75.94 9.28 o 0 0 2 8512.40 10519.84 148.50 o 1 0 2 9.32 16.99 6.11 o 3 0 2 163.23 138.51 4.41 o 4 0 2 115.24 130.62 4.43 o 5 0 2 98.67 105.12 4.40 o 6 0 2 4402.07 4467.16 67.86 o 7 0 2 77.08 73.50 3.84 o 8 0 2 3440.73 3639.87 83.14 o 9 0 2 0.39 2.25 3.47 o 10 0 2 377.19 343.91 14.43 o -10 1 2 328.06 336.22 9.08 o -9 1 2 295.97 332.90 7.33 o -8 1 2 56.40 61.17 3.49 o -7 1 2 192.40 220.36 5.19 o -6 1 2 3931.92 3973.64 48.16 o -5 1 2 246.00 245.70 4.18 o -4 1 2 14913.30 7596.85 1807.47 o -3 1 2 249.55 227.31 6.36 o -1 1 2 15955.83 18192.75 56.22 o 0 1 2 769.46 754.10 9.92 o 1 1 2 16200.85 17690.23 54.66 o 2 1 2 14665.55 15012.51 42.64 o 3 1 2 243.84 235.22 8.17 o 5 1 2 243.72 247.40 19.82 o 6 1 2 3932.64 3971.37 73.93 o 7 1 2 205.83 232.94 5.01 o 8 1 2 58.58 65.35 3.56 o 9 1 2 291.74 320.75 7.36 o 10 1 2 317.85 319.00 16.68 o -10 2 2 367.94 369.21 16.44 o -9 2 2 118.70 138.15 3.73 o -8 2 2 1108.92 1207.30 28.50 o -7 2 2 183.20 195.08 4.48 o -6 2 2 1369.50 1374.24 16.02 o -5 2 2 4512.04 4028.60 382.73 o -4 2 2 50.25 56.88 3.85 o -3 2 2 6364.04 6252.47 76.54 o -2 2 2 7052.87 7285.13 119.59 o -1 2 2 3319.59 3285.93 54.90 o 1 2 2 3254.76 3090.28 42.64 o 2 2 2 6847.87 6708.77 179.95 o 3 2 2 6452.34 6212.47 104.00 o 4 2 2 61.01 65.46 4.54 o 5 2 2 4442.43 4495.02 73.43 o 6 2 2 1313.69 1275.37 106.56 o 7 2 2 192.96 206.09 3.47 o 8 2 2 1116.80 1177.71 34.37 o 9 2 2 124.06 139.71 5.30 o 10 2 2 368.02 322.93 13.47 o -10 3 2 58.81 56.32 4.31 o -9 3 2 1088.34 1151.31 35.05 o -8 3 2 18.12 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