#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181271 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234957.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_2234957_Fobs loop_ _publ_author_name 'Xu, Qian' _publ_section_title ; Bis(3-methylpiperidinium) naphthalene-1,5-disulfonate ; _journal_coeditor_code CV5290 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1687 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.057 _cell_angle_gamma 90.000 _cell_length_a 18.1000 _cell_length_b 9.1763 _cell_length_c 15.1509 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file cv5290Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.69 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 49388.51 46514.86 242.37 o 6 0 0 10919.31 10941.25 109.61 o 8 0 0 727.30 743.61 18.32 o 10 0 0 49.87 47.68 11.74 o 12 0 0 713.63 773.24 27.12 o 14 0 0 496.61 495.02 40.46 o 16 0 0 798.02 712.59 62.16 o 18 0 0 98.58 159.57 34.38 o 20 0 0 2.34 4.76 22.26 o 22 0 0 131.06 75.50 41.60 o 3 1 0 4695.14 3895.57 21.38 o 5 1 0 46.64 45.80 3.62 o 7 1 0 5141.00 4752.39 40.45 o 9 1 0 120.14 146.81 8.83 o 11 1 0 691.41 765.42 16.93 o 13 1 0 3048.72 2899.47 42.45 o 15 1 0 1024.84 1015.18 25.95 o 17 1 0 348.47 386.85 23.89 o 19 1 0 85.73 125.62 23.36 o 21 1 0 52.84 25.20 19.91 o 0 2 0 29677.25 28449.86 155.29 o 2 2 0 1435.07 1679.86 21.13 o 4 2 0 458.11 426.16 9.10 o 6 2 0 11072.25 10811.35 93.16 o 8 2 0 1038.25 923.46 22.54 o 10 2 0 318.26 376.75 11.47 o 12 2 0 1084.34 1025.21 22.29 o 14 2 0 210.76 196.03 16.71 o 16 2 0 177.27 195.00 18.74 o 18 2 0 253.91 312.21 24.23 o 20 2 0 60.07 65.09 23.21 o 22 2 0 7.55 25.77 27.75 o 1 3 0 6325.23 7112.68 50.80 o 3 3 0 21605.79 21394.12 153.11 o 5 3 0 1054.78 844.45 15.10 o 7 3 0 377.73 328.46 9.88 o 9 3 0 91.45 101.46 10.81 o 11 3 0 1535.71 1535.39 25.28 o 13 3 0 235.83 258.23 17.86 o 15 3 0 167.07 170.03 18.13 o 17 3 0 244.81 244.27 34.09 o 19 3 0 269.12 237.62 26.31 o 21 3 0 86.16 63.45 55.07 o 0 4 0 36.41 47.88 23.54 o 2 4 0 7.01 5.56 7.31 o 4 4 0 6701.04 6196.40 71.15 o 6 4 0 63.25 85.59 8.91 o 8 4 0 7.24 21.90 7.28 o 10 4 0 4459.62 4342.90 72.87 o 12 4 0 5.54 16.12 12.45 o 14 4 0 651.24 703.61 29.07 o 16 4 0 231.04 255.68 26.54 o 18 4 0 0.02 4.91 14.62 o 20 4 0 395.53 367.36 36.05 o 1 5 0 665.04 676.01 16.97 o 3 5 0 75.39 87.39 8.51 o 5 5 0 2889.61 3037.79 44.26 o 7 5 0 10.48 25.29 9.30 o 9 5 0 14.29 24.80 9.37 o 11 5 0 235.77 278.85 37.51 o 13 5 0 94.51 110.54 16.82 o 15 5 0 5.27 4.97 12.46 o 17 5 0 9.33 21.16 15.82 o 19 5 0 4.96 16.84 19.28 o 0 6 0 693.48 658.97 35.94 o 2 6 0 58.56 66.42 9.31 o 4 6 0 750.03 705.19 26.92 o 6 6 0 2800.08 2766.20 47.77 o 8 6 0 407.29 383.39 16.77 o 10 6 0 1155.07 1049.27 33.75 o 12 6 0 1301.46 1148.74 40.35 o 14 6 0 245.03 262.42 32.06 o 16 6 0 82.14 79.33 21.67 o 18 6 0 4.26 91.78 49.01 o 1 7 0 301.01 309.56 15.46 o 3 7 0 1479.99 1474.10 31.16 o 5 7 0 819.54 804.59 24.35 o 7 7 0 3519.90 3190.41 78.16 o 9 7 0 775.82 733.62 25.39 o 11 7 0 20.78 18.04 12.83 o 13 7 0 439.09 434.95 39.85 o 15 7 0 23.21 22.36 18.29 o 17 7 0 189.83 230.29 39.35 o 0 8 0 1037.57 1150.16 66.28 o 2 8 0 23.81 27.96 11.49 o 4 8 0 427.11 379.76 31.66 o 6 8 0 678.01 761.14 30.84 o 8 8 0 53.78 60.52 20.75 o 10 8 0 174.45 125.99 24.04 o 12 8 0 47.94 44.27 21.43 o 14 8 0 13.07 16.26 19.80 o 16 8 0 0.35 57.10 79.92 o 1 9 0 39.72 58.51 27.26 o 3 9 0 17.61 19.12 14.16 o 5 9 0 17.73 27.58 16.70 o 7 9 0 1.38 26.23 15.55 o 9 9 0 77.73 105.30 23.83 o 11 9 0 12.03 25.65 21.37 o 13 9 0 1.50 1.78 19.94 o 15 9 0 19.62 -10.03 26.46 o 0 10 0 345.74 543.87 62.47 o 2 10 0 4.99 52.97 23.71 o 4 10 0 310.92 312.06 34.50 o 6 10 0 99.15 104.76 26.59 o 8 10 0 2.40 6.12 31.02 o 10 10 0 214.86 199.80 41.96 o 12 10 0 23.21 -11.46 35.10 o 1 11 0 0.28 20.34 21.78 o 3 11 0 21.72 55.91 33.06 o 5 11 0 30.52 24.19 24.69 o 7 11 0 46.59 62.33 81.94 o -23 1 1 45.87 22.11 29.92 o -21 1 1 19.20 8.40 18.37 o -19 1 1 276.75 267.87 30.30 o -17 1 1 57.43 111.17 16.50 o -15 1 1 1647.80 1576.04 34.05 o -13 1 1 435.48 422.43 15.73 o -11 1 1 430.18 441.87 15.26 o -9 1 1 66.60 53.11 9.93 o -7 1 1 6313.51 6762.85 61.64 o -5 1 1 3635.58 3570.80 28.01 o -3 1 1 6316.67 5665.61 39.76 o 3 1 1 10342.46 10084.63 55.80 o 5 1 1 813.95 716.51 7.55 o 7 1 1 47.26 70.10 4.80 o 9 1 1 1237.30 1257.94 19.42 o 11 1 1 64.98 62.86 7.30 o 13 1 1 1239.33 1289.16 26.48 o 15 1 1 26.19 35.64 12.15 o 17 1 1 1055.94 980.20 35.54 o 19 1 1 271.33 261.25 28.87 o 21 1 1 14.69 27.16 22.12 o -22 2 1 58.21 86.52 29.92 o -20 2 1 86.06 79.99 22.69 o -18 2 1 309.35 327.85 25.59 o -16 2 1 816.51 782.76 30.54 o -14 2 1 5.16 35.96 12.13 o -12 2 1 1026.19 980.38 21.56 o -10 2 1 1499.72 1527.33 24.06 o -8 2 1 276.73 316.64 11.87 o -6 2 1 4365.82 3914.87 35.57 o -4 2 1 626.86 789.04 13.97 o -2 2 1 84943.89 85114.01 407.91 o 0 2 1 47069.34 45385.72 160.06 o 2 2 1 50412.25 49087.38 228.04 o 4 2 1 3353.34 3261.83 27.35 o 6 2 1 1122.94 1074.09 12.26 o 8 2 1 391.82 307.30 12.75 o 10 2 1 1294.43 1260.22 37.58 o 12 2 1 453.37 482.55 19.39 o 14 2 1 1261.68 1262.76 34.68 o 16 2 1 93.50 145.73 17.55 o 18 2 1 21.16 33.70 14.71 o 20 2 1 270.75 323.54 35.86 o 22 2 1 15.67 24.09 23.39 o -21 3 1 25.67 42.25 26.68 o -19 3 1 60.14 84.57 20.29 o -17 3 1 147.85 132.14 19.64 o -15 3 1 374.59 369.58 22.48 o -13 3 1 22.37 46.04 10.20 o -11 3 1 312.20 269.87 20.20 o -9 3 1 1677.65 1618.48 29.91 o -7 3 1 5632.01 5720.58 70.71 o -5 3 1 1096.59 1199.86 19.30 o -3 3 1 693.38 639.25 16.13 o -1 3 1 374.85 296.17 11.26 o 1 3 1 5318.29 5261.52 39.77 o 3 3 1 7145.59 8077.88 84.60 o 5 3 1 776.53 898.45 13.75 o 7 3 1 808.84 771.68 16.77 o 9 3 1 1908.52 1726.26 27.12 o 11 3 1 17.22 25.02 11.07 o 13 3 1 3325.09 3370.77 63.65 o 15 3 1 0.86 7.57 15.76 o 17 3 1 261.51 290.39 32.27 o 19 3 1 0.09 12.91 19.34 o 21 3 1 14.32 -0.85 16.98 o -20 4 1 54.84 55.03 24.69 o -18 4 1 42.27 32.71 17.73 o -16 4 1 54.78 63.00 19.31 o -14 4 1 68.31 51.23 13.81 o -12 4 1 1128.67 1062.22 24.71 o -10 4 1 330.15 378.55 24.37 o -8 4 1 68.34 88.17 8.59 o -6 4 1 2054.70 2188.02 33.15 o -4 4 1 22.20 22.25 10.06 o -2 4 1 1314.90 1262.46 26.95 o 0 4 1 239.69 199.36 9.04 o 2 4 1 2742.94 2911.27 40.90 o 4 4 1 1082.94 1116.99 17.68 o 6 4 1 35.54 38.67 8.97 o 8 4 1 241.00 213.10 17.28 o 10 4 1 869.36 867.23 27.02 o 12 4 1 557.13 573.34 34.86 o 14 4 1 1043.04 1006.04 34.25 o 16 4 1 314.36 377.98 29.83 o 18 4 1 0.01 -3.11 14.57 o 20 4 1 62.82 28.42 21.72 o -21 5 1 9.91 11.72 25.11 o -19 5 1 169.85 130.07 28.44 o -17 5 1 123.84 167.40 42.36 o -15 5 1 142.79 193.22 19.97 o -13 5 1 1346.41 1256.43 38.29 o -11 5 1 161.70 180.81 23.82 o -9 5 1 4397.38 4141.31 56.45 o -7 5 1 53.98 59.57 10.08 o -5 5 1 8295.54 8479.88 102.46 o -3 5 1 117.67 80.86 12.02 o -1 5 1 755.78 684.46 18.95 o 1 5 1 167.73 179.44 9.43 o 3 5 1 7374.30 7233.15 71.11 o 5 5 1 1197.44 1157.46 21.47 o 7 5 1 1555.95 1566.20 27.76 o 9 5 1 171.87 153.21 12.13 o 11 5 1 367.59 367.87 25.24 o 13 5 1 316.26 286.03 23.63 o 15 5 1 7.87 43.17 23.20 o 17 5 1 615.04 651.95 37.96 o 19 5 1 13.48 34.64 19.04 o -20 6 1 25.45 25.56 28.15 o -18 6 1 41.61 43.33 23.63 o -16 6 1 2.23 -2.81 13.42 o -14 6 1 105.87 102.38 19.24 o -12 6 1 321.05 318.76 22.98 o -10 6 1 310.01 351.64 20.00 o -8 6 1 219.75 245.89 17.11 o -6 6 1 320.77 348.66 17.73 o -4 6 1 1832.95 1689.16 63.50 o -2 6 1 26.42 31.19 10.85 o 0 6 1 36.43 20.12 7.16 o 2 6 1 850.27 883.35 20.70 o 4 6 1 1603.30 1635.18 31.25 o 6 6 1 1178.14 1203.76 26.20 o 8 6 1 798.57 822.31 22.81 o 10 6 1 1354.44 1419.15 38.15 o 12 6 1 59.71 78.10 18.04 o 14 6 1 110.04 126.16 35.85 o 16 6 1 210.11 221.55 25.62 o 18 6 1 73.02 31.13 22.48 o -17 7 1 2.90 17.87 23.82 o -15 7 1 46.46 28.77 17.74 o -13 7 1 10.30 9.37 13.44 o -11 7 1 26.90 39.85 23.56 o -9 7 1 86.34 84.11 18.29 o -7 7 1 47.55 49.71 11.75 o -5 7 1 1.52 -1.10 7.78 o -3 7 1 638.94 583.03 19.35 o -1 7 1 18.67 28.43 19.33 o 1 7 1 145.76 190.02 16.61 o 3 7 1 7.60 18.03 12.63 o 5 7 1 734.47 630.50 23.63 o 7 7 1 751.73 743.52 32.46 o 9 7 1 59.34 82.39 13.07 o 11 7 1 336.33 319.10 23.49 o 13 7 1 45.29 95.11 48.71 o 15 7 1 45.40 17.91 19.31 o 17 7 1 2.43 10.78 22.63 o -16 8 1 78.24 73.97 32.29 o -14 8 1 69.78 66.96 40.41 o -12 8 1 434.97 359.59 32.82 o -10 8 1 8.31 -5.05 11.32 o -8 8 1 504.15 460.51 23.70 o -6 8 1 724.90 638.41 25.24 o -4 8 1 150.05 170.39 16.06 o -2 8 1 346.15 310.34 18.03 o 0 8 1 1292.51 1184.79 31.64 o 2 8 1 23.27 79.85 35.40 o 4 8 1 387.53 407.10 25.39 o 6 8 1 1449.65 1322.93 41.45 o 8 8 1 481.96 478.37 27.43 o 10 8 1 651.64 641.48 39.86 o 12 8 1 20.13 8.14 16.78 o 14 8 1 123.61 120.72 39.80 o 16 8 1 18.73 17.77 26.66 o -15 9 1 150.26 109.88 45.85 o -13 9 1 43.58 29.61 24.10 o -11 9 1 4.88 32.05 22.80 o -9 9 1 367.17 343.26 28.28 o -7 9 1 130.82 177.15 21.71 o -5 9 1 276.57 273.34 23.07 o -3 9 1 195.56 248.08 26.77 o -1 9 1 35.89 26.32 14.64 o 1 9 1 396.33 390.00 26.94 o 3 9 1 145.59 145.76 26.03 o 5 9 1 164.39 203.90 24.07 o 7 9 1 1423.55 1339.19 47.71 o 9 9 1 77.87 43.77 23.78 o 11 9 1 100.68 154.52 46.52 o 13 9 1 112.75 135.96 32.07 o -12 10 1 12.20 -1.56 27.39 o -10 10 1 28.87 31.60 28.02 o -8 10 1 132.99 170.34 44.31 o -6 10 1 83.14 91.62 25.16 o -4 10 1 0.51 2.92 36.71 o -2 10 1 7.67 21.73 20.21 o 0 10 1 306.78 307.44 32.45 o 2 10 1 3.00 -19.10 19.84 o 4 10 1 58.86 62.71 25.49 o 6 10 1 411.04 435.78 39.38 o 8 10 1 118.36 82.47 32.55 o 10 10 1 13.66 39.23 29.75 o 12 10 1 5.42 17.72 48.22 o -9 11 1 8.99 -5.44 43.49 o -7 11 1 10.73 2.50 23.91 o -5 11 1 0.08 23.08 24.45 o -3 11 1 70.15 38.12 24.43 o -1 11 1 14.86 16.82 23.40 o 1 11 1 6.01 -1.25 19.08 o 3 11 1 82.25 60.73 26.51 o 5 11 1 118.59 132.07 56.42 o 7 11 1 17.93 23.71 29.01 o -22 0 2 110.35 179.17 46.77 o -20 0 2 17.81 39.21 30.78 o -18 0 2 2385.52 2165.05 68.04 o -16 0 2 80.80 94.16 25.31 o -14 0 2 1384.73 1289.15 50.48 o -12 0 2 2410.20 2422.49 52.42 o -10 0 2 1071.98 1035.44 33.22 o -8 0 2 2939.83 2470.85 152.68 o -6 0 2 359.33 340.43 13.97 o -4 0 2 8500.86 9192.91 79.40 o -2 0 2 126517.71 116883.03 478.49 o 2 0 2 26747.94 28160.63 146.90 o 4 0 2 21111.93 20055.01 141.61 o 6 0 2 9213.01 10897.56 99.94 o 8 0 2 84.40 80.35 8.25 o 10 0 2 132.79 128.89 10.76 o 12 0 2 652.40 556.60 21.94 o 14 0 2 28.53 29.02 11.92 o 16 0 2 49.40 64.80 24.43 o 18 0 2 114.64 141.74 35.03 o 20 0 2 282.43 281.42 47.65 o 22 0 2 67.36 59.91 48.22 o -23 1 2 3.15 -5.32 25.91 o -21 1 2 21.19 23.39 30.12 o -19 1 2 275.50 309.71 25.48 o -17 1 2 566.02 539.02 25.07 o -15 1 2 427.26 472.39 19.86 o -13 1 2 143.15 215.78 13.14 o -11 1 2 454.54 370.46 13.28 o -9 1 2 9035.68 9807.42 97.29 o -7 1 2 40.01 37.05 8.64 o -5 1 2 13206.78 13250.70 95.29 o -3 1 2 281.41 466.06 12.04 o -1 1 2 832.35 1082.08 14.14 o 1 1 2 1962.35 1820.58 14.35 o 3 1 2 9886.02 11332.94 39.03 o 5 1 2 5455.88 5572.83 49.53 o 7 1 2 1348.00 1372.08 13.89 o 9 1 2 1.81 8.38 4.53 o 11 1 2 2987.02 2932.09 35.08 o 13 1 2 1873.06 1763.97 38.33 o 15 1 2 864.37 815.00 27.41 o 17 1 2 1239.90 1156.68 47.33 o 19 1 2 6.31 -0.44 14.23 o 21 1 2 74.56 44.00 22.87 o -22 2 2 26.46 25.64 25.33 o -20 2 2 55.90 15.49 16.30 o -18 2 2 37.32 63.05 17.52 o -16 2 2 70.94 65.44 14.38 o -14 2 2 124.43 134.52 12.30 o -12 2 2 21.14 70.25 9.11 o -10 2 2 247.09 239.14 12.92 o -8 2 2 15418.47 16243.34 128.92 o -6 2 2 68.12 78.62 7.78 o -4 2 2 8511.34 8492.45 62.40 o -2 2 2 393.92 428.53 10.31 o 0 2 2 1776.84 1921.61 21.96 o 2 2 2 11340.44 12088.12 56.79 o 4 2 2 821.69 829.87 11.08 o 6 2 2 3389.18 3494.98 53.27 o 8 2 2 636.19 671.22 21.66 o 10 2 2 1735.06 1604.34 31.55 o 12 2 2 2606.29 2461.20 45.51 o 14 2 2 472.37 506.05 23.83 o 16 2 2 4.33 2.17 12.75 o 18 2 2 62.88 80.55 21.67 o 20 2 2 130.18 140.57 29.58 o 22 2 2 18.66 28.30 23.47 o -21 3 2 97.05 46.33 26.46 o -19 3 2 15.85 32.10 16.59 o -17 3 2 5.02 9.45 18.91 o -15 3 2 1551.66 1425.84 33.44 o -13 3 2 165.03 153.06 16.23 o -11 3 2 936.30 846.51 19.70 o -9 3 2 1222.98 1311.02 24.14 o -7 3 2 576.31 611.16 16.72 o -5 3 2 7335.63 6538.01 55.64 o -3 3 2 4010.88 4169.44 35.43 o -1 3 2 5630.65 5575.26 46.95 o 1 3 2 12247.13 11434.46 72.55 o 3 3 2 33.42 76.83 5.87 o 5 3 2 479.41 514.34 10.35 o 7 3 2 0.97 10.30 3.86 o 9 3 2 116.89 133.76 12.23 o 11 3 2 124.34 182.55 21.61 o 13 3 2 172.49 203.12 17.74 o 15 3 2 1220.92 1234.63 43.25 o 17 3 2 474.25 510.57 28.78 o 19 3 2 144.09 141.54 28.19 o 21 3 2 81.26 60.60 26.20 o -22 4 2 258.24 235.06 40.04 o -20 4 2 0.21 -12.70 18.44 o -18 4 2 108.01 155.91 22.95 o -16 4 2 562.12 575.38 29.53 o -14 4 2 9.45 17.60 14.76 o -12 4 2 988.61 1067.61 25.88 o -10 4 2 7.02 20.02 9.91 o -8 4 2 433.08 336.44 14.19 o -6 4 2 44.43 128.56 15.64 o -4 4 2 263.38 265.21 9.87 o -2 4 2 12.45 84.29 6.61 o 0 4 2 3079.11 2887.01 54.81 o 2 4 2 2423.46 2684.43 29.02 o 4 4 2 4224.30 4664.39 44.97 o 6 4 2 26.79 20.53 8.16 o 8 4 2 3172.78 3339.13 42.09 o 10 4 2 995.67 965.85 28.07 o 12 4 2 2177.46 2237.01 49.89 o 14 4 2 1401.35 1496.41 45.68 o 16 4 2 59.84 60.01 17.99 o 18 4 2 634.62 819.87 48.08 o 20 4 2 86.72 36.58 28.27 o -21 5 2 12.32 -8.09 25.31 o -19 5 2 14.45 23.75 20.92 o -17 5 2 98.61 62.20 21.66 o -15 5 2 9.77 10.46 14.61 o -13 5 2 200.60 174.50 14.07 o -11 5 2 76.17 95.94 12.19 o -9 5 2 24.86 37.94 12.07 o -7 5 2 49.03 75.21 13.61 o -5 5 2 2567.83 2666.28 36.97 o -3 5 2 12.89 31.10 8.39 o -1 5 2 2.48 10.04 5.62 o 1 5 2 1043.90 1107.27 20.52 o 3 5 2 1987.36 1932.57 68.19 o 5 5 2 446.46 451.54 15.01 o 7 5 2 14.30 23.11 16.51 o 9 5 2 147.74 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