#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180956 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203664.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_2203664_Fobs loop_ _publ_author_name 'Lindoy, Leonard F.' 'McMurtrie, John C.' 'Price, Jason R.' _publ_section_title ; 6,6'-Bis(chloromethyl)-2,2'-bipyridine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o886 _journal_page_last o888 _journal_volume 60 _journal_year 2004 _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 93.588 _cell_angle_gamma 90.000 _cell_length_a 11.7692 _cell_length_b 4.3678 _cell_length_c 10.8889 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7471 _cod_data_source_file tk6161Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lj34sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.25 _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 2.34 1.72 0.10 o 2 0 0 43.48 36.56 0.71 o 3 0 0 24.66 13.99 0.73 o 4 0 0 890.03 911.11 10.21 o 5 0 0 1136.95 1131.98 9.74 o 6 0 0 1283.56 1288.35 11.09 o 7 0 0 631.59 614.29 5.49 o 8 0 0 129.73 126.09 1.40 o 9 0 0 294.54 283.55 3.66 o 10 0 0 397.38 389.87 4.88 o 11 0 0 844.31 850.26 16.47 o 12 0 0 881.36 906.47 19.40 o 13 0 0 103.44 110.71 3.05 o 14 0 0 27.03 29.70 1.46 o 15 0 0 43.80 42.52 2.07 o 1 1 0 423.95 435.52 2.71 o 2 1 0 2404.58 2400.29 14.67 o 3 1 0 146.76 141.14 0.99 o 4 1 0 329.32 341.08 2.01 o 5 1 0 116.99 125.62 0.80 o 6 1 0 38.76 48.46 0.40 o 7 1 0 228.96 222.93 1.43 o 8 1 0 0.62 1.45 0.12 o 9 1 0 2.22 1.92 0.22 o 10 1 0 407.76 394.16 3.50 o 11 1 0 5.23 5.29 0.33 o 12 1 0 0.89 0.79 0.26 o 13 1 0 31.47 32.87 0.88 o 14 1 0 34.08 32.87 0.96 o 15 1 0 90.15 96.11 2.04 o 0 2 0 183.53 164.36 2.37 o 1 2 0 511.65 485.91 3.33 o 2 2 0 105.50 98.31 0.76 o 3 2 0 33.17 40.84 0.46 o 4 2 0 76.23 94.98 0.78 o 5 2 0 190.66 195.62 1.41 o 6 2 0 1254.79 1270.49 7.82 o 7 2 0 181.65 164.59 1.18 o 8 2 0 3.14 2.35 0.24 o 9 2 0 3.49 2.16 0.24 o 10 2 0 74.70 69.98 1.00 o 11 2 0 127.37 123.14 1.49 o 12 2 0 25.01 26.99 0.79 o 13 2 0 75.22 78.78 1.63 o 14 2 0 0.65 0.74 0.40 o 1 3 0 325.90 329.70 2.70 o 2 3 0 17.54 13.34 0.34 o 3 3 0 748.35 730.26 5.52 o 4 3 0 853.73 843.79 6.33 o 5 3 0 48.71 41.43 0.56 o 6 3 0 0.23 0.38 0.19 o 7 3 0 86.36 88.01 0.94 o 8 3 0 502.24 497.79 4.00 o 9 3 0 213.13 214.64 1.87 o 10 3 0 107.67 111.95 1.62 o 11 3 0 59.30 62.23 1.47 o 12 3 0 87.32 88.61 1.88 o 13 3 0 23.89 31.01 2.11 o 0 4 0 3.71 2.44 0.36 o 1 4 0 36.15 35.98 0.65 o 2 4 0 49.27 50.06 0.92 o 3 4 0 56.46 55.93 0.83 o 4 4 0 0.90 0.55 0.21 o 5 4 0 14.29 12.98 0.42 o 6 4 0 40.44 39.60 0.74 o 7 4 0 84.46 82.56 1.10 o 8 4 0 103.80 101.27 1.85 o 9 4 0 20.52 20.93 1.59 o 10 4 0 4.41 5.62 0.85 o 1 5 0 12.02 9.62 0.44 o 2 5 0 242.30 250.71 2.47 o 3 5 0 67.93 71.20 1.22 o 4 5 0 34.72 35.66 0.75 o 5 5 0 5.14 4.88 0.36 o 6 5 0 2.64 3.24 0.35 o 7 5 0 14.34 15.17 0.75 o 8 5 0 0.04 -0.48 0.60 o -15 1 1 182.10 193.30 4.89 o -14 1 1 21.49 19.70 0.96 o -13 1 1 0.00 0.21 0.32 o -12 1 1 92.98 95.03 1.52 o -11 1 1 292.83 285.07 2.71 o -10 1 1 30.28 29.39 0.59 o -9 1 1 997.85 1001.87 6.96 o -8 1 1 211.09 216.22 1.57 o -7 1 1 28.76 25.66 0.35 o -6 1 1 1084.82 1137.43 6.97 o -5 1 1 265.39 228.64 1.43 o -4 1 1 1307.75 1278.93 7.75 o -3 1 1 1176.68 1167.09 6.49 o -2 1 1 760.57 785.04 4.41 o -1 1 1 38.07 36.42 0.34 o 0 1 1 7228.27 7397.07 54.03 o 1 1 1 39.91 49.47 0.43 o 2 1 1 1370.22 1357.69 8.29 o 3 1 1 2618.14 2633.18 16.03 o 4 1 1 1148.12 1213.40 7.37 o 5 1 1 281.06 307.04 1.87 o 6 1 1 1001.96 1021.41 5.80 o 7 1 1 541.34 523.36 3.36 o 8 1 1 356.27 346.05 3.83 o 9 1 1 113.41 103.32 1.23 o 10 1 1 536.38 515.84 4.44 o 11 1 1 275.28 272.10 2.65 o 12 1 1 153.66 150.85 1.90 o 13 1 1 85.83 88.53 1.63 o 14 1 1 82.69 82.73 1.28 o 15 1 1 77.96 84.87 2.56 o -14 2 1 3.40 3.26 0.47 o -13 2 1 99.10 107.31 1.99 o -12 2 1 266.00 260.65 3.12 o -11 2 1 30.95 31.45 0.80 o -10 2 1 78.90 75.52 1.20 o -9 2 1 15.54 15.88 0.34 o -8 2 1 427.40 432.41 2.77 o -7 2 1 676.30 675.86 3.99 o -6 2 1 149.94 140.27 1.10 o -5 2 1 183.11 194.86 1.41 o -4 2 1 347.68 373.81 2.46 o -3 2 1 92.14 84.52 0.69 o -2 2 1 67.53 64.80 0.70 o -1 2 1 1064.19 1055.14 6.97 o 0 2 1 1234.14 1258.42 13.60 o 1 2 1 1.28 3.16 0.17 o 2 2 1 77.62 82.95 0.74 o 3 2 1 122.47 102.92 0.89 o 4 2 1 1462.26 1526.44 9.28 o 5 2 1 196.25 180.09 1.33 o 6 2 1 791.26 835.50 5.25 o 7 2 1 0.31 2.49 0.22 o 8 2 1 57.34 55.16 0.63 o 9 2 1 70.07 69.94 0.86 o 10 2 1 206.86 206.39 2.12 o 11 2 1 186.30 180.28 1.97 o 12 2 1 18.21 15.83 0.53 o 13 2 1 8.59 7.46 0.52 o 14 2 1 6.83 9.84 0.59 o -13 3 1 34.69 39.01 2.17 o -12 3 1 0.12 1.11 1.87 o -11 3 1 9.14 8.40 0.61 o -10 3 1 8.61 8.15 0.58 o -9 3 1 9.99 9.47 0.45 o -8 3 1 16.01 15.45 0.38 o -7 3 1 23.52 20.96 0.42 o -6 3 1 0.75 0.82 0.17 o -5 3 1 24.45 23.84 0.42 o -4 3 1 2.49 1.52 0.23 o -3 3 1 427.38 424.31 3.07 o -2 3 1 32.56 39.03 0.51 o -1 3 1 15.38 12.32 0.32 o 0 3 1 2.47 1.08 0.17 o 1 3 1 120.25 115.94 1.18 o 2 3 1 88.95 81.79 0.93 o 3 3 1 40.36 40.47 0.65 o 4 3 1 9.80 11.47 0.33 o 5 3 1 0.02 0.01 0.17 o 6 3 1 34.80 35.33 0.59 o 7 3 1 34.17 32.40 0.52 o 8 3 1 80.21 72.19 0.97 o 9 3 1 25.86 29.33 0.63 o 10 3 1 0.46 0.31 0.26 o 11 3 1 9.27 8.59 0.49 o 12 3 1 4.66 5.40 0.57 o 13 3 1 60.29 61.89 2.34 o -10 4 1 2.21 1.90 0.69 o -9 4 1 90.28 94.58 1.81 o -8 4 1 4.88 5.24 0.40 o -7 4 1 148.75 153.39 1.93 o -6 4 1 249.05 255.97 2.39 o -5 4 1 74.42 76.53 1.03 o -4 4 1 7.84 8.16 0.34 o -3 4 1 78.90 77.60 1.01 o -2 4 1 216.17 200.74 1.94 o -1 4 1 510.71 496.97 4.04 o 0 4 1 163.58 150.39 1.57 o 1 4 1 60.62 59.44 0.85 o 2 4 1 88.26 83.62 1.06 o 3 4 1 198.89 192.11 1.89 o 4 4 1 90.43 93.10 1.15 o 5 4 1 125.77 129.04 1.44 o 6 4 1 94.49 92.84 1.17 o 7 4 1 68.99 67.25 0.97 o 8 4 1 6.17 4.92 0.39 o 9 4 1 38.28 40.85 1.15 o 10 4 1 124.90 134.36 3.43 o -7 5 1 43.86 40.60 1.15 o -6 5 1 0.38 0.76 0.34 o -5 5 1 21.03 21.16 0.69 o -4 5 1 18.83 18.85 0.56 o -3 5 1 84.24 80.34 1.16 o -2 5 1 80.92 81.84 1.20 o -1 5 1 29.77 28.30 0.66 o 0 5 1 65.77 68.60 1.05 o 1 5 1 160.37 156.56 1.76 o 2 5 1 35.99 35.40 0.74 o 3 5 1 108.39 109.62 1.85 o 4 5 1 0.45 0.09 0.35 o 5 5 1 6.65 6.11 0.39 o 6 5 1 15.83 16.49 0.55 o 7 5 1 11.28 11.79 0.81 o -15 0 2 450.34 502.02 10.11 o -14 0 2 67.78 64.96 2.44 o -13 0 2 89.56 87.26 2.76 o -12 0 2 1.70 1.13 0.55 o -11 0 2 5.89 4.59 0.43 o -10 0 2 54.16 54.32 1.13 o -9 0 2 608.38 592.26 5.43 o -8 0 2 627.84 654.36 5.89 o -7 0 2 730.10 680.16 6.06 o -5 0 2 845.12 999.43 8.65 o -4 0 2 2473.52 2591.89 22.33 o -3 0 2 4800.18 5015.40 43.28 o -2 0 2 7612.26 7318.59 199.38 o -1 0 2 63.20 79.07 0.79 o 0 0 2 1920.23 2037.31 29.32 o 1 0 2 996.70 1062.33 12.75 o 2 0 2 3257.95 3414.60 53.14 o 3 0 2 1411.74 1458.25 15.81 o 4 0 2 2286.55 2361.16 25.74 o 6 0 2 213.96 209.17 2.71 o 7 0 2 0.64 1.49 0.70 o 8 0 2 97.66 100.10 1.64 o 9 0 2 1138.41 1109.99 12.51 o 10 0 2 2012.60 1927.42 21.19 o 11 0 2 105.09 103.56 1.87 o 12 0 2 44.79 44.90 1.19 o 13 0 2 33.12 34.05 1.08 o 14 0 2 130.92 132.23 3.12 o 15 0 2 220.33 240.70 5.05 o -15 1 2 1.94 -0.19 0.75 o -14 1 2 2.88 2.30 0.52 o -13 1 2 35.14 37.49 1.23 o -12 1 2 166.92 160.37 2.14 o -11 1 2 9.13 7.29 0.42 o -10 1 2 16.91 17.41 0.44 o -9 1 2 528.48 511.86 3.38 o -8 1 2 116.88 119.86 1.11 o -7 1 2 7.93 6.07 0.18 o -6 1 2 35.04 24.54 0.32 o -5 1 2 1094.30 1139.25 6.41 o -4 1 2 125.27 125.95 0.92 o -3 1 2 39.35 36.92 0.48 o -2 1 2 3.79 5.35 0.12 o -1 1 2 1771.81 1791.25 11.68 o 0 1 2 3979.56 4210.76 23.60 o 1 1 2 2536.54 2691.64 16.46 o 2 1 2 738.17 777.18 4.76 o 3 1 2 9.83 11.86 0.21 o 4 1 2 277.40 308.18 2.24 o 5 1 2 111.85 141.01 1.06 o 6 1 2 171.47 179.78 1.33 o 7 1 2 221.85 207.90 1.68 o 8 1 2 117.64 111.54 1.27 o 9 1 2 14.08 12.14 0.39 o 10 1 2 12.88 13.08 0.44 o 11 1 2 395.98 389.18 3.58 o 12 1 2 52.63 51.87 0.92 o 13 1 2 5.04 4.71 0.37 o 14 1 2 32.64 35.07 0.82 o 15 1 2 26.27 28.93 1.06 o -14 2 2 28.72 30.09 1.70 o -13 2 2 51.95 54.45 1.29 o -12 2 2 79.48 75.52 1.34 o -11 2 2 26.08 23.86 0.69 o -10 2 2 1.64 1.49 0.26 o -9 2 2 750.59 744.65 4.78 o -8 2 2 113.94 115.06 0.92 o -7 2 2 9.62 9.10 0.20 o -6 2 2 5.17 4.50 0.20 o -5 2 2 4.13 3.49 0.17 o -4 2 2 112.96 102.05 0.83 o -3 2 2 525.68 522.12 3.32 o -2 2 2 8.69 3.67 0.17 o -1 2 2 1105.74 1134.74 7.49 o 0 2 2 11.74 14.31 0.21 o 1 2 2 204.98 219.94 1.64 o 2 2 2 157.07 159.14 1.26 o 3 2 2 1537.00 1570.48 9.54 o 4 2 2 720.02 742.31 4.65 o 5 2 2 27.38 18.39 0.29 o 6 2 2 9.30 8.77 0.22 o 7 2 2 0.92 2.22 0.25 o 8 2 2 405.23 377.09 2.96 o 9 2 2 42.46 48.84 0.71 o 10 2 2 113.30 117.86 1.44 o 11 2 2 19.99 18.73 0.55 o 12 2 2 0.20 0.14 0.27 o 13 2 2 7.97 7.79 0.44 o 14 2 2 7.16 4.09 0.41 o -13 3 2 85.87 93.90 2.01 o -12 3 2 150.68 158.31 2.72 o -11 3 2 127.46 135.05 2.38 o -10 3 2 82.27 87.90 1.37 o -9 3 2 56.40 58.64 0.88 o -8 3 2 0.47 0.62 0.23 o -7 3 2 607.54 615.84 4.95 o -6 3 2 321.23 322.67 2.49 o -5 3 2 147.84 143.33 1.29 o -4 3 2 38.63 33.08 0.49 o -3 3 2 246.32 256.67 2.00 o -2 3 2 3.06 4.43 0.22 o -1 3 2 611.33 620.69 4.32 o 0 3 2 394.25 384.77 2.80 o 1 3 2 641.97 640.50 4.44 o 2 3 2 247.50 239.57 2.08 o 3 3 2 120.29 116.95 1.21 o 4 3 2 52.69 51.88 0.72 o 5 3 2 390.27 376.65 3.09 o 6 3 2 769.86 753.80 5.75 o 7 3 2 129.03 127.48 1.59 o 8 3 2 18.05 21.66 1.26 o 9 3 2 66.27 59.16 1.06 o 10 3 2 82.70 86.40 1.36 o 11 3 2 64.23 63.55 1.46 o 12 3 2 67.40 66.30 1.54 o -10 4 2 13.90 13.41 1.14 o -9 4 2 12.66 11.42 0.57 o -8 4 2 185.42 189.11 2.55 o -7 4 2 120.13 119.22 1.63 o -6 4 2 8.37 8.96 0.44 o -5 4 2 0.90 0.35 0.22 o -4 4 2 10.11 9.04 0.45 o -3 4 2 7.15 6.77 0.32 o -2 4 2 21.32 23.25 0.53 o -1 4 2 35.87 35.57 0.65 o 0 4 2 19.53 19.32 0.47 o 1 4 2 0.00 -0.05 0.24 o 2 4 2 136.63 136.64 1.50 o 3 4 2 452.26 453.59 3.76 o 4 4 2 1.37 0.93 0.37 o 5 4 2 3.15 2.64 0.27 o 6 4 2 0.53 0.73 0.24 o 7 4 2 23.95 22.88 0.66 o 8 4 2 0.34 0.12 0.40 o 9 4 2 7.32 5.96 0.72 o 10 4 2 3.68 3.94 0.45 o 11 4 2 0.77 0.62 0.72 o -7 5 2 14.00 15.45 0.76 o -6 5 2 81.10 84.42 1.42 o -5 5 2 80.95 86.30 1.43 o -4 5 2 11.40 10.85 0.53 o -3 5 2 22.77 22.30 0.60 o -2 5 2 15.55 15.37 0.51 o -1 5 2 11.33 11.93 0.46 o 0 5 2 188.42 193.18 2.04 o 1 5 2 74.76 74.96 1.11 o 2 5 2 0.05 -0.26 0.26 o 3 5 2 12.53 12.31 0.48 o 4 5 2 0.38 0.24 0.29 o 5 5 2 16.57 17.81 0.56 o 6 5 2 75.09 77.74 1.37 o 7 5 2 46.98 48.47 1.30 o -15 1 3 31.61 37.98 1.91 o -14 1 3 5.61 6.25 0.65 o -13 1 3 213.12 214.04 4.29 o -12 1 3 256.77 250.25 3.89 o -11 1 3 71.03 78.46 1.28 o -10 1 3 55.46 49.50 0.67 o -9 1 3 149.98 152.26 1.38 o -8 1 3 292.99 290.52 2.11 o -7 1 3 463.60 421.45 2.78 o -6 1 3 424.62 395.02 2.59 o -5 1 3 1151.89 1248.89 7.62 o -4 1 3 100.73 113.38 0.89 o -3 1 3 106.53 113.92 1.10 o -2 1 3 486.95 477.87 3.00 o -1 1 3 2063.41 2075.89 11.89 o 0 1 3 853.70 846.90 4.76 o 1 1 3 3614.95 3849.69 26.74 o 2 1 3 57.20 59.77 0.52 o 3 1 3 1007.58 1052.76 6.42 o 4 1 3 1233.13 1338.08 8.20 o 5 1 3 167.93 142.70 1.09 o 6 1 3 1053.80 1089.71 6.78 o 7 1 3 230.17 209.83 2.02 o 8 1 3 0.28 0.82 0.28 o 9 1 3 107.99 111.26 1.34 o 10 1 3 501.57 471.88 4.17 o 11 1 3 20.06 16.34 0.51 o 12 1 3 336.83 341.57 3.30 o 13 1 3 132.23 137.52 1.76 o 14 1 3 0.07 0.64 0.33 o -14 2 3 31.58 29.32 1.71 o -13 2 3 0.97 1.08 0.71 o -12 2 3 40.31 38.02 0.92 o -11 2 3 2.84 3.80 0.31 o -10 2 3 145.93 142.77 1.25 o -9 2 3 868.57 881.61 5.60 o -8 2 3 2.55 2.54 0.18 o -7 2 3 42.09 39.18 0.50 o -6 2 3 1.62 2.15 0.15 o -5 2 3 115.86 108.26 0.82 o -4 2 3 428.24 420.35 2.53 o -3 2 3 733.58 739.50 4.25 o -2 2 3 795.68 806.88 5.02 o -1 2 3 168.34 187.91 1.46 o 0 2 3 255.66 247.09 1.88 o 2 2 3 2398.84 2555.79 15.45 o 3 2 3 1038.67 1063.33 6.55 o 4 2 3 7.34 5.76 0.19 o 5 2 3 2.40 2.26 0.14 o 6 2 3 207.03 204.37 1.69 o 7 2 3 138.08 128.96 1.26 o 8 2 3 139.93 141.40 1.38 o 9 2 3 345.53 306.38 2.81 o 10 2 3 84.58 86.56 1.20 o 11 2 3 78.40 72.12 1.11 o 12 2 3 3.76 3.60 0.36 o 13 2 3 65.86 70.75 1.19 o 14 2 3 178.82 184.88 3.13 o -13 3 3 0.19 0.61 0.82 o -12 3 3 4.49 5.27 0.59 o -11 3 3 0.78 1.09 0.35 o -10 3 3 2.88 2.91 0.39 o -9 3 3 33.38 33.35 0.66 o -8 3 3 162.32 163.32 1.71 o -7 3 3 250.71 247.58 2.30 o -6 3 3 28.09 27.75 0.55 o -5 3 3 8.95 7.40 0.35 o -4 3 3 1.02 0.88 0.18 o -3 3 3 99.34 97.09 0.96 o -2 3 3 1.93 3.11 0.19 o -1 3 3 56.68 60.19 0.68 o 0 3 3 1.01 0.02 0.21 o 1 3 3 55.09 58.01 0.55 o 2 3 3 137.78 144.08 1.52 o 3 3 3 107.83 103.08 1.12 o 4 3 3 2.07 1.76 0.26 o 5 3 3 48.02 46.35 0.69 o 6 3 3 5.52 4.69 0.27 o 7 3 3 160.00 165.21 1.93 o 8 3 3 41.67 36.41 0.99 o 9 3 3 2.96 1.55 0.31 o 10 3 3 30.11 29.33 0.78 o 11 3 3 9.49 9.12 0.63 o 12 3 3 19.39 19.71 0.88 o -10 4 3 30.50 35.97 1.11 o -9 4 3 174.78 186.83 2.29 o -8 4 3 153.94 160.24 2.28 o -7 4 3 14.49 14.25 0.54 o -6 4 3 0.11 0.05 0.27 o -5 4 3 126.48 123.56 1.65 o -4 4 3 204.73 197.84 2.28 o -3 4 3 585.03 577.82 4.64 o -2 4 3 6.65 7.70 0.33 o -1 4 3 9.95 8.41 0.34 o 0 4 3 58.95 56.18 0.83 o 1 4 3 119.69 115.28 1.31 o 2 4 3 22.53 24.58 0.55 o 3 4 3 477.14 479.37 3.96 o 4 4 3 70.69 68.35 0.97 o 5 4 3 3.61 3.53 0.30 o 6 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