#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222239.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_2222239_Fobs loop_ _publ_author_name 'Chen, Hong' 'Zhu, Kun' 'Liu, Guang-Xiang' _publ_section_title ; 1-(4-Cyanobenzyl)-4-methylpyridinium bromide ; _journal_coeditor_code BQ2140 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1453 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.900 _cell_angle_gamma 90.000 _cell_length_a 12.9670 _cell_length_b 8.2175 _cell_length_c 12.2605 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8380 _cod_data_source_file bq2140Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hj in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.00 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 26.61 67.26 2.40 o 2 0 0 1932.76 2970.45 390.95 o 3 0 0 3595.79 2541.54 121.63 o 4 0 0 6525.72 5872.93 197.44 o 5 0 0 3476.87 3367.52 124.43 o 6 0 0 1028.70 1228.56 35.30 o 7 0 0 1669.61 2261.86 66.80 o 8 0 0 1187.78 1181.03 43.87 o 9 0 0 1558.09 1945.17 40.15 o 10 0 0 0.50 4.78 2.07 o 11 0 0 970.24 1169.18 23.04 o 12 0 0 380.51 460.67 15.59 o 13 0 0 383.68 419.63 15.70 o 14 0 0 213.51 260.88 13.28 o 15 0 0 230.83 278.65 20.93 o 1 1 0 340.48 1649.89 51.74 o 2 1 0 319.38 489.34 27.04 o 3 1 0 6379.31 5629.98 286.24 o 4 1 0 445.79 508.96 25.35 o 5 1 0 1966.93 1489.83 70.68 o 6 1 0 30.02 59.01 4.11 o 7 1 0 457.98 402.39 23.16 o 8 1 0 3624.49 3052.58 86.65 o 9 1 0 21.76 25.53 2.37 o 10 1 0 329.99 405.31 8.09 o 11 1 0 12.25 18.40 2.49 o 12 1 0 107.32 123.82 6.56 o 13 1 0 0.53 0.32 2.39 o 14 1 0 226.69 264.08 11.16 o 15 1 0 62.21 87.42 7.43 o 0 2 0 67.91 208.13 18.19 o 1 2 0 197.34 152.03 11.91 o 2 2 0 28224.12 21894.54 369.16 o 3 2 0 61.58 4.69 0.98 o 4 2 0 755.69 1151.19 64.08 o 5 2 0 262.97 516.24 38.80 o 6 2 0 592.90 531.09 23.78 o 7 2 0 347.92 389.90 13.77 o 8 2 0 3.86 3.49 1.24 o 9 2 0 182.84 175.78 31.53 o 10 2 0 0.68 0.00 1.40 o 11 2 0 110.89 92.95 6.02 o 12 2 0 118.50 116.13 7.09 o 13 2 0 65.84 60.16 5.84 o 14 2 0 102.99 122.78 10.17 o 15 2 0 30.49 42.58 7.32 o 1 3 0 6300.09 8122.03 357.47 o 2 3 0 45.30 130.60 4.31 o 3 3 0 6269.28 8522.46 258.10 o 4 3 0 1336.31 1849.42 71.19 o 5 3 0 2433.07 3112.33 93.46 o 6 3 0 3864.39 3987.00 407.34 o 7 3 0 1458.02 1221.37 96.60 o 8 3 0 2370.38 2425.23 80.54 o 9 3 0 87.58 78.14 5.80 o 10 3 0 1699.79 1370.12 20.37 o 11 3 0 0.61 1.07 2.41 o 12 3 0 877.03 867.59 58.25 o 13 3 0 169.26 195.38 12.10 o 14 3 0 189.26 214.22 21.62 o 0 4 0 703.05 899.02 13.58 o 1 4 0 3.49 1.46 1.03 o 2 4 0 1535.86 1779.07 68.69 o 3 4 0 281.60 346.09 19.17 o 4 4 0 69.90 173.93 6.08 o 5 4 0 2125.94 2393.60 78.98 o 6 4 0 650.21 686.18 19.41 o 7 4 0 1262.41 1250.55 17.73 o 8 4 0 10.19 15.88 3.20 o 9 4 0 548.80 507.84 28.99 o 10 4 0 140.40 116.51 8.67 o 11 4 0 166.40 131.46 9.39 o 12 4 0 2.74 0.00 3.26 o 13 4 0 96.12 109.22 9.87 o 14 4 0 0.53 1.39 4.24 o 1 5 0 677.64 889.85 24.44 o 2 5 0 58.10 24.85 4.34 o 3 5 0 208.39 257.88 14.54 o 4 5 0 322.95 348.42 20.60 o 5 5 0 232.67 220.03 11.79 o 6 5 0 852.39 836.71 19.71 o 7 5 0 27.92 38.52 4.23 o 8 5 0 400.95 414.31 11.57 o 9 5 0 3.63 5.28 2.80 o 10 5 0 116.14 96.37 8.48 o 11 5 0 28.43 25.47 5.81 o 12 5 0 37.39 27.35 6.26 o 13 5 0 10.41 7.43 5.13 o 0 6 0 2587.23 2811.16 79.96 o 1 6 0 423.65 412.28 8.32 o 2 6 0 1742.86 1821.20 56.79 o 3 6 0 470.34 524.12 19.80 o 4 6 0 1154.19 1360.05 61.53 o 5 6 0 1274.31 1411.98 61.76 o 6 6 0 67.15 80.48 5.76 o 7 6 0 1400.98 1594.58 22.87 o 8 6 0 227.43 240.97 12.31 o 9 6 0 548.19 552.47 18.79 o 10 6 0 0.03 2.75 3.76 o 11 6 0 379.19 318.14 15.63 o 12 6 0 9.01 0.00 3.82 o 1 7 0 448.30 491.77 21.64 o 2 7 0 0.90 3.54 2.47 o 3 7 0 433.99 403.98 14.35 o 4 7 0 88.99 110.19 7.81 o 5 7 0 199.17 193.25 8.71 o 6 7 0 33.23 20.73 4.16 o 7 7 0 158.62 209.24 11.83 o 8 7 0 75.19 67.38 7.95 o 9 7 0 33.31 30.70 6.95 o 10 7 0 129.99 113.27 10.23 o 0 8 0 104.73 107.24 12.18 o 1 8 0 0.41 0.00 3.33 o 2 8 0 91.88 85.96 9.44 o 3 8 0 168.90 195.24 12.10 o 4 8 0 0.97 4.89 4.05 o 5 8 0 39.81 53.33 5.77 o 6 8 0 27.60 23.89 5.82 o 7 8 0 50.11 52.67 7.70 o 8 8 0 0.54 0.00 3.79 o 1 9 0 433.24 433.41 17.39 o 2 9 0 9.58 2.06 4.37 o 3 9 0 207.97 204.05 12.50 o 4 9 0 38.38 19.71 6.17 o 5 9 0 141.71 136.24 15.61 o 6 9 0 152.76 155.97 17.16 o -15 1 1 21.43 23.53 6.01 o -14 1 1 295.64 324.04 11.99 o -13 1 1 19.82 26.06 4.35 o -12 1 1 900.78 967.36 15.34 o -11 1 1 77.91 80.93 4.16 o -10 1 1 1664.41 1609.42 58.82 o -9 1 1 710.91 690.58 25.40 o -8 1 1 2606.54 2191.75 128.64 o -7 1 1 3647.40 3244.19 108.08 o -6 1 1 1519.32 1577.31 69.07 o -5 1 1 3451.80 3759.10 264.23 o -4 1 1 1014.19 938.55 85.61 o -3 1 1 8901.71 9415.11 1255.25 o -2 1 1 306.03 156.38 15.52 o -1 1 1 1079.25 3477.31 678.05 o 0 1 1 212.21 9.06 1.71 o 1 1 1 3693.23 6990.03 218.00 o 2 1 1 1503.96 2468.98 377.27 o 3 1 1 9153.85 7499.82 734.10 o 4 1 1 9323.68 7793.86 566.76 o 5 1 1 3505.64 2795.62 160.75 o 6 1 1 5016.88 4395.39 121.11 o 7 1 1 3.15 2.73 0.99 o 8 1 1 3629.59 3409.33 246.08 o 9 1 1 320.24 293.75 15.38 o 10 1 1 1383.27 1473.44 55.25 o 11 1 1 91.91 122.02 5.86 o 12 1 1 506.44 573.56 12.55 o 13 1 1 195.82 214.94 8.40 o 14 1 1 98.51 97.91 7.45 o 15 1 1 188.61 214.09 13.28 o -15 2 1 101.72 107.70 10.13 o -14 2 1 0.42 1.51 4.89 o -13 2 1 609.54 681.55 21.36 o -12 2 1 30.97 26.66 3.58 o -11 2 1 1290.56 1236.82 65.14 o -10 2 1 121.57 112.05 8.12 o -9 2 1 831.27 824.57 42.97 o -8 2 1 1028.61 922.19 49.94 o -7 2 1 1128.12 1294.22 53.42 o -6 2 1 3103.46 3385.35 137.79 o -5 2 1 3321.24 3368.30 179.55 o -4 2 1 11270.72 11302.92 1212.57 o -3 2 1 2260.93 1654.65 173.56 o -2 2 1 8354.74 9928.07 1043.01 o -1 2 1 3021.42 2552.21 67.03 o 0 2 1 10735.29 13009.13 357.01 o 1 2 1 21921.30 15144.91 1587.79 o 2 2 1 8009.49 8904.49 274.21 o 3 2 1 86.17 195.31 4.88 o 4 2 1 478.58 797.72 37.44 o 5 2 1 4670.04 4595.74 389.32 o 6 2 1 286.59 354.63 22.54 o 7 2 1 2681.23 2366.46 110.16 o 8 2 1 1.82 4.47 1.84 o 9 2 1 1586.16 1544.99 85.79 o 10 2 1 36.99 40.30 7.65 o 11 2 1 1033.93 987.18 92.80 o 12 2 1 84.60 98.06 10.70 o 13 2 1 125.41 120.94 7.77 o 14 2 1 181.14 200.21 12.67 o -14 3 1 7.36 8.74 4.57 o -13 3 1 0.12 3.15 3.46 o -12 3 1 6.91 11.26 3.38 o -11 3 1 1.71 0.00 2.17 o -10 3 1 2.88 0.00 2.14 o -9 3 1 52.31 52.11 3.79 o -8 3 1 9.16 9.54 4.88 o -7 3 1 47.18 38.57 2.41 o -6 3 1 359.07 293.46 23.59 o -5 3 1 670.34 521.83 51.15 o -4 3 1 446.54 372.88 27.73 o -3 3 1 1633.42 1216.87 45.62 o -2 3 1 41.86 28.52 1.55 o -1 3 1 236.97 223.85 4.47 o 0 3 1 22.06 14.78 1.32 o 1 3 1 4.85 1.23 0.65 o 2 3 1 38.24 27.60 5.60 o 3 3 1 49.66 41.83 2.86 o 4 3 1 374.38 238.28 6.45 o 5 3 1 544.78 467.42 12.67 o 6 3 1 96.06 58.45 4.75 o 7 3 1 9.85 9.95 2.41 o 8 3 1 3.73 3.88 2.14 o 9 3 1 0.65 0.32 2.48 o 10 3 1 7.44 6.61 2.69 o 11 3 1 21.84 18.63 3.79 o 12 3 1 6.74 4.28 2.92 o 13 3 1 0.29 0.60 3.52 o 14 3 1 13.66 17.24 5.88 o -14 4 1 37.42 43.70 7.63 o -13 4 1 259.70 196.06 12.41 o -12 4 1 6.76 5.06 4.13 o -11 4 1 612.67 524.03 17.83 o -10 4 1 18.63 31.31 5.52 o -9 4 1 795.12 894.18 17.20 o -8 4 1 270.63 333.99 13.89 o -7 4 1 1180.91 1313.63 80.14 o -6 4 1 2746.69 2858.02 244.64 o -5 4 1 399.72 468.60 32.22 o -4 4 1 2385.47 2594.46 98.83 o -3 4 1 157.35 147.78 5.66 o -2 4 1 4577.85 4777.96 94.36 o -1 4 1 37.68 30.82 2.09 o 0 4 1 5848.93 6748.58 96.07 o 1 4 1 1244.29 1417.68 78.56 o 2 4 1 1322.20 1922.92 113.40 o 3 4 1 6677.79 6689.87 352.53 o 4 4 1 1958.84 2259.11 66.11 o 5 4 1 497.59 887.52 24.32 o 6 4 1 16.27 7.60 2.34 o 7 4 1 913.38 1069.99 56.46 o 8 4 1 3.47 3.00 2.27 o 9 4 1 1425.70 1247.51 102.05 o 10 4 1 30.75 30.57 5.51 o 11 4 1 379.78 323.28 23.02 o 12 4 1 154.25 127.44 10.17 o 13 4 1 83.49 99.23 9.76 o -13 5 1 1.83 2.54 4.03 o -12 5 1 260.58 197.31 12.43 o -11 5 1 59.08 39.45 6.55 o -10 5 1 497.81 477.70 17.29 o -9 5 1 159.45 175.59 10.43 o -8 5 1 259.90 291.46 12.55 o -7 5 1 619.27 719.90 27.45 o -6 5 1 168.57 213.37 17.69 o -5 5 1 2449.81 2755.48 73.59 o -4 5 1 255.14 256.84 11.93 o -3 5 1 2072.05 2372.22 79.91 o -2 5 1 159.87 149.18 4.56 o -1 5 1 3105.44 3280.94 146.68 o 0 5 1 26.82 34.65 5.28 o 1 5 1 2956.25 3346.25 137.05 o 2 5 1 1195.23 1244.18 62.58 o 3 5 1 2191.51 2050.02 134.58 o 4 5 1 996.22 1138.14 50.39 o 5 5 1 407.73 474.12 11.17 o 6 5 1 1258.94 1396.56 25.78 o 7 5 1 442.77 449.59 12.10 o 8 5 1 1486.06 1524.10 118.91 o 9 5 1 90.85 100.51 8.14 o 10 5 1 543.12 507.95 27.40 o 11 5 1 112.47 97.55 9.22 o 12 5 1 273.03 255.68 43.07 o 13 5 1 84.23 90.74 15.79 o -12 6 1 2.66 1.26 4.05 o -11 6 1 0.39 0.00 3.63 o -10 6 1 15.91 17.84 5.28 o -9 6 1 1.75 1.30 3.75 o -8 6 1 2.19 0.00 3.27 o -7 6 1 107.59 118.38 18.02 o -6 6 1 270.34 312.25 10.02 o -5 6 1 54.54 70.00 5.27 o -4 6 1 9.00 8.83 2.82 o -3 6 1 3.52 2.16 2.14 o -2 6 1 27.91 26.80 3.49 o -1 6 1 6.43 2.91 2.02 o 0 6 1 45.88 52.99 3.45 o 1 6 1 0.06 4.49 1.83 o 2 6 1 27.40 30.23 2.94 o 3 6 1 14.37 10.01 2.08 o 4 6 1 76.29 68.83 7.14 o 5 6 1 3.20 1.66 2.43 o 6 6 1 90.30 117.82 6.75 o 7 6 1 1.39 3.56 2.84 o 8 6 1 30.50 35.90 5.77 o 9 6 1 6.71 1.87 2.92 o 10 6 1 26.34 27.27 5.98 o 11 6 1 6.20 4.04 4.18 o -10 7 1 138.91 114.59 10.31 o -9 7 1 18.45 12.56 5.09 o -8 7 1 196.45 184.98 15.79 o -7 7 1 330.71 362.55 29.17 o -6 7 1 101.89 87.54 8.07 o -5 7 1 533.07 609.53 14.98 o -4 7 1 51.57 44.14 4.68 o -3 7 1 670.59 707.55 16.81 o -2 7 1 15.36 8.61 2.78 o -1 7 1 526.04 526.47 12.54 o 0 7 1 212.20 191.83 7.77 o 1 7 1 985.59 1025.09 22.26 o 2 7 1 169.30 170.47 9.77 o 3 7 1 684.98 763.24 23.93 o 4 7 1 430.35 408.93 16.64 o 5 7 1 227.23 236.95 11.65 o 6 7 1 608.17 634.23 20.01 o 7 7 1 62.96 79.57 6.53 o 8 7 1 295.46 264.36 13.62 o 9 7 1 3.12 2.92 3.88 o 10 7 1 189.39 140.48 24.02 o -8 8 1 125.80 130.00 10.92 o -7 8 1 83.83 85.17 8.92 o -6 8 1 288.38 315.93 26.51 o -5 8 1 259.36 329.55 27.28 o -4 8 1 602.14 669.86 22.73 o -3 8 1 1.56 0.07 2.84 o -2 8 1 684.55 656.08 20.08 o -1 8 1 34.10 28.59 5.74 o 0 8 1 559.75 549.12 17.82 o 1 8 1 165.94 155.32 10.10 o 2 8 1 213.25 173.43 10.73 o 3 8 1 288.05 286.49 13.52 o 4 8 1 171.58 160.57 10.74 o 5 8 1 220.88 207.68 12.31 o 6 8 1 38.17 43.30 5.50 o 7 8 1 248.48 211.05 12.57 o 8 8 1 3.72 8.02 4.66 o -6 9 1 12.85 7.72 7.72 o -5 9 1 0.29 0.00 5.83 o -4 9 1 0.08 2.40 5.83 o -3 9 1 9.10 10.98 6.86 o -2 9 1 0.11 0.26 4.25 o -1 9 1 1.62 2.11 4.31 o 0 9 1 0.76 2.85 5.83 o 1 9 1 5.88 4.52 5.32 o 2 9 1 0.01 0.65 4.42 o 3 9 1 0.52 1.97 4.31 o 4 9 1 2.74 7.83 5.15 o 5 9 1 16.42 11.58 5.46 o -15 0 2 193.95 235.41 18.70 o -14 0 2 18.05 19.22 7.72 o -13 0 2 607.28 657.16 27.45 o -12 0 2 769.24 912.16 20.50 o -11 0 2 2153.38 2247.83 73.54 o -10 0 2 632.97 591.65 16.21 o -9 0 2 1080.88 923.64 146.97 o -8 0 2 1927.94 1600.83 40.06 o -7 0 2 2415.92 1703.51 219.47 o -6 0 2 12011.63 10816.62 796.94 o -5 0 2 272.17 294.64 19.66 o -4 0 2 17050.03 18173.04 1768.60 o -3 0 2 920.62 945.20 80.82 o -2 0 2 19927.70 22984.30 446.63 o -1 0 2 2953.67 3854.98 237.90 o 0 0 2 3169.70 2.92 0.86 o 1 0 2 5492.54 7114.65 41.18 o 2 0 2 4407.49 4447.58 34.49 o 3 0 2 8067.79 8808.85 1435.54 o 4 0 2 177.79 272.66 49.67 o 5 0 2 5267.35 5211.02 726.22 o 6 0 2 223.62 169.35 6.98 o 7 0 2 5949.31 4744.10 217.05 o 8 0 2 87.39 96.30 6.31 o 9 0 2 2696.28 2629.42 54.22 o 10 0 2 675.88 664.17 17.52 o 11 0 2 1070.14 1078.54 23.47 o 12 0 2 808.88 850.92 21.96 o 13 0 2 265.11 361.18 19.22 o 14 0 2 115.10 94.78 9.40 o -15 1 2 5.30 6.86 7.21 o -14 1 2 151.38 218.52 12.28 o -13 1 2 24.00 33.45 4.56 o -12 1 2 156.52 142.36 7.98 o -11 1 2 568.16 538.31 44.73 o -10 1 2 258.52 222.73 19.26 o -9 1 2 351.72 324.25 24.47 o -8 1 2 132.79 135.52 12.23 o -7 1 2 763.40 762.61 43.80 o -6 1 2 378.27 381.96 31.19 o -5 1 2 621.04 975.33 129.52 o -4 1 2 96.05 53.26 7.60 o -3 1 2 3848.83 3527.72 496.40 o -2 1 2 1900.32 1727.33 172.65 o -1 1 2 5980.01 5370.92 473.69 o 0 1 2 2757.81 698.25 43.09 o 1 1 2 4150.40 2615.63 875.21 o 2 1 2 10092.19 7571.28 769.89 o 3 1 2 201.87 300.23 34.14 o 4 1 2 2952.00 2659.04 361.76 o 5 1 2 0.54 1.22 1.02 o 6 1 2 3162.57 2804.37 80.22 o 7 1 2 3.39 0.54 1.06 o 8 1 2 22.40 37.74 4.33 o 9 1 2 132.54 121.24 9.66 o 10 1 2 710.12 700.15 49.33 o 11 1 2 170.14 147.07 6.54 o 12 1 2 76.05 87.45 5.65 o 13 1 2 195.17 239.34 9.04 o 14 1 2 1.47 3.48 3.39 o -15 2 2 35.46 23.51 8.75 o -14 2 2 1.69 0.63 3.91 o -13 2 2 165.25 193.43 14.69 o -12 2 2 4.05 3.17 2.33 o -11 2 2 308.35 302.80 27.37 o -10 2 2 632.32 570.29 27.07 o -9 2 2 529.72 522.18 22.14 o -8 2 2 742.47 738.72 37.45 o -7 2 2 197.73 201.62 12.64 o -6 2 2 403.58 548.03 49.24 o -5 2 2 168.32 141.92 12.11 o -4 2 2 2675.55 2845.40 182.73 o -3 2 2 575.63 321.01 31.66 o -2 2 2 2838.47 3047.09 405.72 o -1 2 2 17.06 92.30 12.78 o 0 2 2 6240.98 4675.79 654.88 o 1 2 2 3976.95 3181.03 766.89 o 2 2 2 6343.97 2890.23 430.00 o 3 2 2 1141.05 1264.57 131.23 o 4 2 2 13.20 25.18 2.42 o 5 2 2 1433.48 1470.51 135.98 o 6 2 2 1.66 1.04 1.34 o 7 2 2 544.14 694.41 61.39 o 8 2 2 72.32 71.49 4.81 o 9 2 2 900.77 850.89 48.85 o 10 2 2 301.40 283.54 24.29 o 11 2 2 275.33 281.04 28.59 o 12 2 2 74.92 72.94 8.17 o 13 2 2 25.16 28.63 4.98 o 14 2 2 79.93 92.22 7.68 o -14 3 2 354.29 358.83 39.85 o -13 3 2 188.40 200.61 30.74 o -12 3 2 269.30 237.33 36.20 o -11 3 2 125.16 118.89 6.98 o -10 3 2 1020.39 1114.80 29.98 o -9 3 2 1278.83 1467.62 20.66 o -8 3 2 1132.22 1105.81 62.29 o -7 3 2 1858.19 2383.92 104.19 o -6 3 2 51.48 70.54 6.04 o -5 3 2 4545.52 5188.09 369.69 o -4 3 2 1.56 1.96 1.07 o -3 3 2 7090.14 7815.05 586.35 o -2 3 2 892.56 964.40 44.60 o -1 3 2 7092.93 8700.92 334.50 o 0 3 2 1471.07 2288.90 62.06 o 1 3 2 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