#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217661.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_2217661_Fobs loop_ _publ_author_name 'Yang, Yu-Lin' 'Wang, Wen-Jiu' 'Li, Wen-Hui' 'Fan, Rui-Qing' _publ_section_title ; 1,1'-Dimethyl-1,1'-(butane-1,4-diyl)dipyrrolidinium dibromide methanol disolvate ; _journal_coeditor_code SJ2458 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o417 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.748 _cell_angle_gamma 90.000 _cell_length_a 6.4919 _cell_length_b 12.4861 _cell_length_c 12.9683 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8094 _cod_data_source_file sj2458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.50 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 8902.00 9483.73 101.77 o 4 0 0 5295.32 5333.67 66.80 o 6 0 0 597.27 573.18 30.18 o 8 0 0 126.03 96.17 21.39 o 1 1 0 116.51 101.87 3.24 o 2 1 0 3824.35 3926.38 45.22 o 3 1 0 0.40 -0.53 3.03 o 4 1 0 1667.07 1623.98 26.64 o 5 1 0 94.17 85.56 6.29 o 6 1 0 1682.24 1655.31 40.35 o 7 1 0 1.25 -1.33 9.44 o 0 2 0 207.72 261.31 5.69 o 1 2 0 1164.25 1295.18 12.11 o 2 2 0 13919.10 14639.59 263.82 o 3 2 0 64.85 57.80 4.34 o 4 2 0 4565.42 4638.66 48.64 o 5 2 0 215.27 200.63 16.15 o 6 2 0 921.08 900.30 21.46 o 7 2 0 1.74 -2.16 9.81 o 1 3 0 3730.01 3830.69 31.04 o 2 3 0 76.40 66.09 3.28 o 3 3 0 15.51 14.31 3.23 o 4 3 0 1107.82 1066.35 22.54 o 5 3 0 400.93 374.39 19.80 o 6 3 0 655.86 622.56 18.46 o 7 3 0 169.37 157.82 12.11 o 0 4 0 24091.31 24992.61 206.54 o 1 4 0 2117.17 2062.13 23.05 o 2 4 0 4553.75 4532.03 39.03 o 3 4 0 2124.15 2194.99 25.33 o 4 4 0 1065.03 979.76 23.38 o 5 4 0 866.32 765.42 29.86 o 6 4 0 200.15 196.68 28.86 o 7 4 0 49.82 59.79 14.75 o 1 5 0 50.28 59.40 3.30 o 2 5 0 1150.82 1191.70 13.83 o 3 5 0 245.95 195.30 8.51 o 4 5 0 963.61 998.48 24.81 o 5 5 0 695.16 704.22 22.96 o 6 5 0 344.59 319.32 17.76 o 7 5 0 364.12 348.70 19.81 o 0 6 0 17.70 19.18 3.33 o 1 6 0 8165.71 8611.63 59.95 o 2 6 0 2774.56 2749.21 26.37 o 3 6 0 2922.29 2986.04 36.76 o 4 6 0 457.15 421.53 17.24 o 5 6 0 1055.18 1018.75 92.17 o 6 6 0 163.60 169.38 14.61 o 7 6 0 246.27 268.19 18.50 o 1 7 0 872.56 911.69 11.32 o 2 7 0 46.96 61.65 4.54 o 3 7 0 729.37 681.78 16.11 o 4 7 0 150.56 171.56 10.44 o 5 7 0 846.34 775.98 37.06 o 6 7 0 16.30 25.06 10.51 o 7 7 0 360.35 381.16 21.73 o 0 8 0 884.75 900.21 17.82 o 1 8 0 4536.79 4549.58 36.20 o 2 8 0 682.42 701.42 15.85 o 3 8 0 3279.25 3287.23 41.46 o 4 8 0 93.51 95.76 11.39 o 5 8 0 831.09 867.14 27.29 o 6 8 0 35.66 4.08 10.15 o 1 9 0 281.23 283.57 9.36 o 2 9 0 105.31 97.64 6.59 o 3 9 0 589.77 587.01 28.62 o 4 9 0 74.69 54.69 8.62 o 5 9 0 309.74 294.20 24.67 o 6 9 0 17.55 23.22 11.78 o 0 10 0 0.91 -1.54 6.30 o 1 10 0 1977.35 1978.82 29.25 o 2 10 0 0.71 4.46 6.36 o 3 10 0 1441.98 1465.52 26.87 o 4 10 0 11.06 7.99 7.72 o 5 10 0 301.55 321.86 19.76 o 6 10 0 0.89 9.07 17.35 o 1 11 0 218.44 229.91 11.20 o 2 11 0 21.50 16.16 7.37 o 3 11 0 199.28 208.73 12.73 o 4 11 0 109.04 113.70 11.28 o 5 11 0 239.48 282.95 19.39 o 0 12 0 238.94 177.44 18.61 o 1 12 0 1119.94 1143.62 23.39 o 2 12 0 461.80 453.64 16.03 o 3 12 0 453.86 434.25 17.43 o 4 12 0 67.86 80.24 10.90 o 5 12 0 198.44 209.59 15.38 o 1 13 0 3.97 6.86 7.27 o 2 13 0 6.78 6.39 8.21 o 3 13 0 68.08 80.05 11.76 o 4 13 0 30.38 28.30 13.46 o 0 14 0 337.83 344.28 26.03 o 1 14 0 243.17 260.87 24.99 o 2 14 0 268.58 293.29 15.28 o 3 14 0 259.92 269.97 15.55 o 1 15 0 13.40 14.97 12.49 o -7 0 1 1407.88 1385.75 52.94 o -5 0 1 3417.21 3427.05 50.56 o -3 0 1 9975.02 10666.66 146.91 o -1 0 1 416.76 506.18 10.68 o 1 0 1 45.53 65.05 3.28 o 3 0 1 2076.35 2187.79 39.08 o 5 0 1 168.64 149.85 10.85 o 7 0 1 11.36 26.73 16.20 o -7 1 1 24.48 38.70 11.69 o -6 1 1 77.46 61.17 8.16 o -5 1 1 4.86 2.19 5.18 o -4 1 1 18.56 25.14 4.36 o -3 1 1 742.82 716.39 13.90 o -2 1 1 512.02 564.22 8.85 o -1 1 1 2506.00 2676.59 25.44 o 0 1 1 180.86 168.10 2.55 o 1 1 1 3383.57 3806.39 35.02 o 2 1 1 2408.16 2527.01 26.75 o 3 1 1 5977.79 6040.53 58.01 o 4 1 1 120.42 117.85 5.90 o 5 1 1 2761.17 2872.36 32.09 o 6 1 1 87.56 93.04 9.22 o 7 1 1 1322.30 1361.43 36.46 o -7 2 1 470.94 485.48 22.90 o -6 2 1 301.13 287.31 14.98 o -5 2 1 1532.30 1507.19 37.30 o -4 2 1 1623.48 1593.37 22.15 o -3 2 1 4355.64 4359.97 43.24 o -2 2 1 2236.53 2250.40 23.35 o -1 2 1 10475.68 11260.46 96.57 o 0 2 1 965.37 1048.30 8.78 o 1 2 1 36292.01 36559.69 270.14 o 2 2 1 3246.08 3380.26 46.08 o 3 2 1 726.06 676.27 12.51 o 4 2 1 32.90 31.83 5.29 o 5 2 1 416.33 406.91 19.38 o 6 2 1 34.12 21.10 7.14 o 7 2 1 13.97 6.45 9.77 o -7 3 1 29.40 27.52 10.86 o -6 3 1 0.84 -6.15 7.65 o -5 3 1 76.36 50.10 8.99 o -4 3 1 5.85 -2.47 7.49 o -3 3 1 45.42 40.65 7.02 o -2 3 1 891.26 901.56 18.26 o -1 3 1 100.75 91.53 3.01 o 0 3 1 311.03 338.79 4.10 o 1 3 1 4239.19 4473.37 39.04 o 2 3 1 969.04 926.06 11.46 o 3 3 1 4833.21 4883.96 65.86 o 4 3 1 547.56 494.54 12.23 o 5 3 1 2599.19 2535.58 43.98 o 6 3 1 557.13 595.99 17.90 o 7 3 1 890.72 910.36 23.99 o -7 4 1 844.70 870.08 29.61 o -6 4 1 333.13 341.44 17.55 o -5 4 1 2246.06 2142.74 39.88 o -4 4 1 1875.48 1782.68 33.81 o -3 4 1 4257.90 4406.48 50.65 o -2 4 1 2317.12 2396.01 27.78 o -1 4 1 6113.89 6344.12 49.72 o 0 4 1 9345.06 9911.15 60.03 o 1 4 1 733.50 718.51 15.05 o 2 4 1 497.11 455.78 14.99 o 3 4 1 3188.38 3294.27 35.70 o 4 4 1 186.25 167.44 11.44 o 5 4 1 179.09 173.28 34.37 o 6 4 1 70.42 93.77 11.93 o 7 4 1 10.56 3.29 7.72 o -7 5 1 87.70 96.03 13.41 o -6 5 1 58.07 64.44 11.44 o -5 5 1 82.96 73.36 10.58 o -4 5 1 8.83 9.79 7.49 o -3 5 1 2.95 2.15 4.72 o -2 5 1 585.76 577.72 12.18 o -1 5 1 2361.35 2540.83 20.83 o 0 5 1 480.86 465.39 6.93 o 1 5 1 494.36 471.53 7.24 o 2 5 1 7552.94 7811.12 62.39 o 3 5 1 655.22 608.57 17.46 o 4 5 1 1210.96 1196.32 27.55 o 5 5 1 1164.16 1094.63 28.12 o 6 5 1 952.88 881.88 35.39 o 7 5 1 411.54 418.66 17.84 o -7 6 1 108.16 108.08 14.39 o -6 6 1 937.09 978.07 42.95 o -5 6 1 396.99 415.37 21.56 o -4 6 1 2595.01 2578.65 89.09 o -3 6 1 562.77 528.77 15.99 o -2 6 1 3260.63 3253.74 29.90 o -1 6 1 3888.27 4039.87 31.24 o 0 6 1 1252.30 1182.85 11.12 o 1 6 1 2322.54 2509.67 21.82 o 2 6 1 1752.28 1719.69 19.10 o 3 6 1 1004.92 939.65 17.94 o 4 6 1 96.80 87.78 12.03 o 5 6 1 65.50 67.70 10.59 o 6 6 1 23.27 29.01 11.79 o 7 6 1 0.26 -2.13 10.46 o -7 7 1 1.58 13.04 10.37 o -6 7 1 2.87 -1.04 8.93 o -5 7 1 1.08 0.93 8.59 o -4 7 1 95.67 80.64 8.69 o -3 7 1 23.88 29.25 6.37 o -2 7 1 964.42 982.88 20.65 o -1 7 1 125.27 140.94 4.82 o 0 7 1 3248.92 3272.57 24.17 o 1 7 1 319.99 331.43 6.33 o 2 7 1 736.67 662.49 11.29 o 3 7 1 461.46 446.00 13.39 o 4 7 1 2501.03 2592.00 45.68 o 5 7 1 483.93 488.86 20.29 o 6 7 1 700.10 745.07 37.04 o 7 7 1 66.01 49.38 13.11 o -6 8 1 817.70 843.93 28.73 o -5 8 1 15.72 13.61 9.22 o -4 8 1 1071.17 1068.59 22.40 o -3 8 1 8.47 12.59 6.23 o -2 8 1 3180.69 3328.82 33.80 o -1 8 1 133.43 123.39 5.95 o 0 8 1 2569.99 2521.83 21.37 o 1 8 1 62.93 74.76 3.97 o 2 8 1 455.80 460.10 13.41 o 3 8 1 84.17 84.50 9.37 o 4 8 1 330.21 320.05 13.49 o 5 8 1 0.58 -1.15 8.52 o 6 8 1 12.10 9.71 9.88 o -6 9 1 26.21 35.73 12.48 o -5 9 1 73.78 79.29 18.28 o -4 9 1 13.94 17.84 7.42 o -3 9 1 9.42 9.10 6.42 o -2 9 1 52.80 46.90 5.70 o -1 9 1 55.37 61.48 7.47 o 0 9 1 1219.82 1151.53 17.25 o 1 9 1 13.11 8.40 4.13 o 2 9 1 2804.67 2857.63 37.20 o 3 9 1 77.20 83.52 9.41 o 4 9 1 1261.55 1218.16 24.60 o 5 9 1 18.86 14.85 10.08 o 6 9 1 750.72 754.10 27.95 o -6 10 1 618.68 625.14 27.99 o -5 10 1 38.79 19.31 10.39 o -4 10 1 1753.14 1756.87 31.42 o -3 10 1 81.02 81.02 7.39 o -2 10 1 2055.81 2122.65 26.63 o -1 10 1 228.24 204.46 14.69 o 0 10 1 2024.99 1964.70 21.13 o 1 10 1 6.96 9.10 6.16 o 2 10 1 1360.32 1344.90 24.56 o 3 10 1 2.44 3.71 6.96 o 4 10 1 228.28 225.27 12.93 o 5 10 1 2.33 9.74 9.66 o 6 10 1 2.03 -9.89 9.89 o -5 11 1 4.83 9.82 8.66 o -4 11 1 29.89 32.28 9.15 o -3 11 1 12.85 16.60 7.66 o -2 11 1 229.23 246.19 16.19 o -1 11 1 233.81 227.32 11.45 o 0 11 1 1017.63 983.34 21.12 o 1 11 1 362.45 342.82 13.56 o 2 11 1 314.92 324.42 13.94 o 3 11 1 7.20 22.80 7.46 o 4 11 1 1116.97 1161.49 28.60 o 5 11 1 20.33 19.04 11.54 o -5 12 1 169.84 137.67 14.77 o -4 12 1 396.69 419.34 18.03 o -3 12 1 207.92 251.61 13.93 o -2 12 1 1165.61 1199.20 24.94 o -1 12 1 165.04 162.06 10.69 o 0 12 1 599.92 592.81 24.30 o 1 12 1 24.35 19.88 7.46 o 2 12 1 303.40 276.99 13.19 o 3 12 1 6.96 9.21 8.60 o 4 12 1 178.34 182.36 13.21 o 5 12 1 0.89 6.20 11.52 o -4 13 1 0.15 3.62 14.12 o -3 13 1 10.00 14.93 8.68 o -2 13 1 38.83 35.51 8.99 o -1 13 1 156.47 161.37 11.41 o 0 13 1 135.53 132.02 19.48 o 1 13 1 92.60 96.27 10.04 o 2 13 1 475.85 536.19 18.57 o 3 13 1 398.69 410.06 25.06 o 4 13 1 196.25 204.87 15.47 o -3 14 1 172.99 203.25 18.17 o -2 14 1 114.53 131.74 24.52 o -1 14 1 364.28 337.48 23.15 o 0 14 1 317.18 342.74 35.18 o 1 14 1 78.63 82.75 13.11 o 2 14 1 159.67 166.17 12.92 o 3 14 1 49.43 48.65 11.00 o -1 15 1 113.28 148.08 19.04 o 0 15 1 43.44 55.45 17.54 o 1 15 1 373.20 362.18 30.36 o -6 0 2 496.89 572.77 32.07 o -4 0 2 1862.94 1801.47 39.19 o -2 0 2 3908.62 3901.46 62.40 o 0 0 2 3258.04 3420.97 37.11 o 2 0 2 644.67 691.21 13.91 o 4 0 2 239.76 271.23 11.97 o 6 0 2 139.54 105.14 11.43 o -7 1 2 7.47 2.58 9.86 o -6 1 2 633.82 575.85 22.35 o -5 1 2 472.65 448.06 13.92 o -4 1 2 1582.77 1644.97 22.42 o -3 1 2 350.88 326.16 9.42 o -2 1 2 9465.92 9898.71 85.76 o -1 1 2 64.67 71.45 5.68 o 0 1 2 7304.61 8167.54 53.63 o 1 1 2 255.54 251.09 9.47 o 2 1 2 7780.18 8158.01 73.83 o 3 1 2 31.99 18.65 3.36 o 4 1 2 4115.36 4237.53 40.29 o 5 1 2 14.88 5.40 4.83 o 6 1 2 1081.33 1137.68 24.00 o 7 1 2 7.73 1.64 9.53 o -7 2 2 157.47 174.91 16.08 o -6 2 2 3411.06 3317.43 44.97 o -5 2 2 4.29 -3.71 6.86 o -4 2 2 2438.15 2459.62 42.10 o -3 2 2 219.01 207.53 6.40 o -2 2 2 2594.71 2724.02 38.84 o -1 2 2 95.77 90.03 4.45 o 0 2 2 1852.98 1920.10 14.92 o 1 2 2 47.26 33.68 2.54 o 2 2 2 72.57 80.16 4.60 o 3 2 2 910.84 924.72 17.27 o 4 2 2 546.01 465.72 15.36 o 5 2 2 109.25 102.14 7.07 o 6 2 2 355.65 325.25 13.86 o 7 2 2 30.85 41.67 9.08 o -7 3 2 112.31 110.14 14.42 o -6 3 2 466.09 458.46 19.70 o -5 3 2 44.82 35.24 13.09 o -4 3 2 2946.87 3027.29 45.74 o -3 3 2 342.19 304.47 8.77 o -2 3 2 6475.88 6765.23 63.25 o -1 3 2 7743.21 8160.68 62.17 o 0 3 2 11806.23 12632.27 83.12 o 1 3 2 1437.79 1473.35 13.30 o 2 3 2 4273.29 4397.83 37.34 o 3 3 2 4579.76 4978.46 61.87 o 4 3 2 2349.46 2287.34 61.60 o 5 3 2 572.97 530.58 19.85 o 6 3 2 786.76 820.71 21.14 o 7 3 2 141.31 133.90 11.81 o -7 4 2 330.34 348.48 16.09 o -6 4 2 153.38 139.92 13.34 o -5 4 2 799.74 782.30 23.17 o -4 4 2 618.90 551.77 28.33 o -3 4 2 2034.80 2105.52 27.43 o -2 4 2 95.99 81.43 5.12 o -1 4 2 47.05 40.22 2.72 o 0 4 2 251.44 224.16 4.90 o 1 4 2 14.89 15.13 2.29 o 2 4 2 215.40 195.46 6.88 o 3 4 2 237.89 273.03 8.94 o 4 4 2 121.89 99.49 6.82 o 5 4 2 757.18 710.77 22.39 o 6 4 2 221.62 230.19 12.44 o 7 4 2 221.84 230.48 14.11 o -7 5 2 1.17 -0.74 10.94 o -6 5 2 211.54 220.22 24.30 o -5 5 2 1148.01 1101.28 27.90 o -4 5 2 1105.40 1069.31 25.50 o -3 5 2 1621.48 1533.19 23.42 o -2 5 2 1349.19 1212.70 18.33 o -1 5 2 5617.88 5659.78 41.03 o 0 5 2 1684.79 1639.22 13.22 o 1 5 2 2397.86 2416.91 20.79 o 2 5 2 2823.81 3018.79 28.54 o 3 5 2 2305.22 2154.79 23.37 o 4 5 2 1069.01 1011.10 24.97 o 5 5 2 790.28 857.60 53.31 o 6 5 2 506.10 502.49 21.52 o 7 5 2 225.84 237.45 16.66 o -7 6 2 770.86 758.66 42.01 o -6 6 2 545.10 560.89 38.61 o -5 6 2 775.72 795.27 24.43 o -4 6 2 468.46 439.91 17.23 o -3 6 2 1017.81 998.77 18.64 o -2 6 2 30.14 35.47 4.98 o -1 6 2 1469.24 1506.95 15.15 o 0 6 2 42.59 37.08 2.51 o 1 6 2 281.96 249.42 6.43 o 2 6 2 626.84 614.93 10.67 o 3 6 2 527.70 521.22 13.46 o 4 6 2 9.44 8.13 8.08 o 5 6 2 11.69 12.70 8.15 o 6 6 2 70.24 66.77 12.13 o 7 6 2 66.10 89.18 25.64 o -7 7 2 151.27 146.05 15.94 o -6 7 2 23.18 18.60 10.09 o -5 7 2 79.26 88.54 16.15 o -4 7 2 683.56 682.55 17.50 o -3 7 2 1643.50 1638.41 25.97 o -2 7 2 523.01 537.77 13.73 o -1 7 2 2365.40 2308.12 21.26 o 0 7 2 1458.54 1507.05 13.69 o 1 7 2 5424.97 5520.61 37.79 o 2 7 2 300.52 285.54 9.17 o 3 7 2 3247.41 3299.39 43.02 o 4 7 2 32.58 27.10 9.08 o 5 7 2 1126.21 1148.24 31.04 o 6 7 2 104.64 96.05 13.85 o 7 7 2 353.77 370.53 29.03 o -6 8 2 11.10 4.35 10.70 o -5 8 2 1441.73 1406.74 34.39 o -4 8 2 83.02 77.58 8.96 o -3 8 2 1414.32 1462.63 25.19 o -2 8 2 22.41 18.88 4.71 o -1 8 2 780.77 752.01 11.83 o 0 8 2 60.14 55.33 4.28 o 1 8 2 245.27 238.59 8.15 o 2 8 2 31.76 38.84 4.83 o 3 8 2 25.40 9.50 5.91 o 4 8 2 95.29 76.67 8.63 o 5 8 2 374.44 388.53 19.85 o 6 8 2 0.09 -4.91 9.40 o -6 9 2 0.04 -9.90 10.24 o -5 9 2 699.37 717.26 80.16 o -4 9 2 12.01 4.23 7.41 o -3 9 2 1593.09 1583.61 22.79 o -2 9 2 13.19 12.82 6.76 o -1 9 2 2925.28 2840.32 30.18 o 0 9 2 140.57 151.94 6.22 o 1 9 2 3134.66 3195.78 29.25 o 2 9 2 51.35 39.90 7.05 o 3 9 2 1495.32 1488.89 32.27 o 4 9 2 71.77 75.37 9.24 o 5 9 2 1033.97 1005.58 30.47 o 6 9 2 9.12 -10.02 10.18 o -6 10 2 4.03 15.94 12.17 o -5 10 2 476.40 518.05 28.12 o -4 10 2 45.00 44.77 10.11 o -3 10 2 179.50 192.55 9.42 o -2 10 2 28.78 27.96 5.91 o -1 10 2 381.44 386.23 11.13 o 0 10 2 1.65 0.77 4.09 o 1 10 2 30.98 31.37 4.91 o 2 10 2 0.67 -3.33 6.53 o 3 10 2 299.03 299.29 13.27 o 4 10 2 24.11 8.27 8.00 o 5 10 2 42.24 22.33 11.27 o 6 10 2 51.28 52.55 25.77 o -5 11 2 142.64 181.95 21.14 o -4 11 2 10.48 2.75 6.50 o -3 11 2 881.94 908.21 18.47 o -2 11 2 60.12 61.22 7.02 o -1 11 2 857.02 831.01 21.60 o 0 11 2 101.84 93.14 14.04 o 1 11 2 2220.47 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