#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:56:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014109.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_2014109_Fobs loop_ _publ_author_name 'Lozano, Virginia' 'Jones, Peter G.' _publ_section_title ; Secondary interactions in the isomorphous compounds 2,6-bis(chloromethyl)pyridinium chloride and 2,6-bis(bromomethyl)pyridinium bromide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o653 _journal_page_last o655 _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 99.146 _cell_angle_gamma 90.000 _cell_length_a 7.4633 _cell_length_b 15.0136 _cell_length_c 8.7377 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file bm1577IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2brmepy in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.30 _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 2121.28 2342.28 57.25 o 2 0 0 117857.70 106175.50 2575.87 o 3 0 0 88.81 93.15 8.46 o 4 0 0 27199.05 30212.77 672.25 o 5 0 0 1528.64 1681.32 44.25 o 6 0 0 1374.00 1586.21 43.10 o 7 0 0 4256.80 4710.76 138.29 o 8 0 0 559.82 701.24 83.02 o 9 0 0 4150.94 4164.61 171.37 o 10 0 0 2125.95 1872.74 134.88 o 1 1 0 2477.72 2896.33 46.22 o 2 1 0 10161.54 10403.17 181.81 o 3 1 0 11446.32 11464.47 264.37 o 4 1 0 22233.18 24435.38 384.17 o 5 1 0 2645.45 2821.99 48.73 o 6 1 0 10885.59 11822.29 198.21 o 7 1 0 419.98 532.93 19.14 o 8 1 0 3890.21 4118.52 107.77 o 9 1 0 6.70 -4.10 19.02 o 10 1 0 1339.68 1397.81 78.79 o 0 2 0 1019.98 1112.35 27.05 o 1 2 0 1957.97 2048.93 33.82 o 2 2 0 8036.75 8317.58 137.63 o 3 2 0 869.57 769.65 20.49 o 4 2 0 704.72 653.26 15.66 o 5 2 0 1779.45 1729.59 32.11 o 6 2 0 10.55 7.09 7.35 o 7 2 0 528.03 531.62 20.62 o 8 2 0 270.18 283.28 19.19 o 9 2 0 29.11 33.77 16.49 o 10 2 0 171.60 167.98 36.12 o 1 3 0 5529.17 6511.59 106.85 o 2 3 0 16121.74 16783.17 252.49 o 3 3 0 5456.33 5663.69 90.90 o 4 3 0 26029.81 23982.55 402.23 o 5 3 0 7677.87 7431.27 119.63 o 6 3 0 23236.75 23211.08 365.65 o 7 3 0 4014.68 4167.49 93.30 o 8 3 0 7878.46 8015.71 185.20 o 9 3 0 1304.90 1388.13 52.42 o 10 3 0 1027.18 1113.95 69.27 o 0 4 0 61565.21 57638.68 1271.17 o 1 4 0 746.33 856.62 16.19 o 2 4 0 43267.02 45413.82 681.80 o 3 4 0 5690.94 5937.60 95.06 o 4 4 0 11480.67 11011.01 175.11 o 5 4 0 6657.62 6206.88 101.34 o 6 4 0 809.72 858.41 22.03 o 7 4 0 3957.86 4165.31 100.63 o 8 4 0 51.19 50.38 14.18 o 9 4 0 3670.88 3655.70 111.45 o 10 4 0 1060.97 1132.44 70.94 o 1 5 0 30349.05 30686.64 501.67 o 2 5 0 66.61 108.22 4.36 o 3 5 0 6472.61 6372.36 106.46 o 4 5 0 25.09 21.36 5.19 o 5 5 0 533.66 517.58 14.95 o 6 5 0 506.78 494.38 20.25 o 7 5 0 764.13 824.72 37.65 o 8 5 0 524.32 576.60 27.66 o 9 5 0 1496.93 1548.98 59.28 o 10 5 0 132.12 134.95 36.48 o 0 6 0 26451.44 26627.62 590.10 o 1 6 0 426.58 473.61 9.61 o 2 6 0 14196.72 14863.50 224.32 o 3 6 0 1776.00 1715.40 29.58 o 4 6 0 2638.22 2598.90 44.41 o 5 6 0 2672.74 2444.36 45.09 o 6 6 0 1236.30 1147.03 29.19 o 7 6 0 2.01 -5.86 12.15 o 8 6 0 8.31 -3.88 13.57 o 9 6 0 89.89 61.01 20.16 o 1 7 0 10186.70 9932.55 156.56 o 2 7 0 202.61 184.42 5.71 o 3 7 0 11638.94 12140.15 184.43 o 4 7 0 3669.20 3715.76 61.62 o 5 7 0 2648.62 2530.47 46.65 o 6 7 0 3254.60 2977.86 75.17 o 7 7 0 420.55 390.70 22.74 o 8 7 0 1843.89 1846.96 59.22 o 9 7 0 61.40 126.72 41.07 o 0 8 0 1156.60 1305.45 31.92 o 1 8 0 2103.38 2080.96 34.54 o 2 8 0 949.90 1037.75 19.01 o 3 8 0 11211.93 11502.72 175.16 o 4 8 0 571.45 593.24 14.42 o 5 8 0 7236.68 6965.85 131.65 o 6 8 0 1756.35 1576.28 47.04 o 7 8 0 5665.15 5449.92 130.55 o 8 8 0 78.85 63.73 19.48 o 9 8 0 895.65 1004.03 70.23 o 1 9 0 2559.30 2387.97 39.59 o 2 9 0 261.12 296.44 8.13 o 3 9 0 739.71 743.60 15.29 o 4 9 0 4.18 5.03 5.87 o 5 9 0 506.43 492.35 17.03 o 6 9 0 1.06 -8.06 18.68 o 7 9 0 1106.64 1042.44 68.73 o 8 9 0 4.89 7.75 24.18 o 9 9 0 911.30 958.49 71.02 o 0 10 0 150.63 167.47 9.49 o 1 10 0 43.94 32.20 4.41 o 2 10 0 361.46 417.99 10.60 o 3 10 0 746.56 775.35 16.09 o 4 10 0 674.83 721.51 18.66 o 5 10 0 1119.64 1153.51 28.85 o 6 10 0 1245.02 1206.12 39.53 o 7 10 0 461.75 387.68 30.72 o 8 10 0 1978.68 2036.47 74.87 o 9 10 0 424.36 385.82 78.25 o 1 11 0 8089.22 7952.46 131.56 o 2 11 0 408.76 434.92 11.23 o 3 11 0 3825.07 3848.08 63.46 o 4 11 0 1001.59 1043.64 24.24 o 5 11 0 674.32 696.39 21.43 o 6 11 0 118.98 101.81 21.82 o 7 11 0 215.99 216.68 36.59 o 8 11 0 8.62 7.69 24.13 o 0 12 0 1.90 15.42 7.11 o 1 12 0 4.79 6.76 5.03 o 2 12 0 76.72 63.47 6.18 o 3 12 0 699.07 721.89 18.25 o 4 12 0 73.22 62.51 9.18 o 5 12 0 610.74 637.32 25.74 o 6 12 0 24.27 -6.48 19.97 o 7 12 0 331.08 310.07 40.10 o 8 12 0 15.15 -6.05 32.02 o 1 13 0 3514.94 3533.63 61.50 o 2 13 0 2168.37 2055.90 41.89 o 3 13 0 2008.06 1955.18 40.98 o 4 13 0 1929.38 1967.41 48.38 o 5 13 0 219.35 212.93 27.82 o 6 13 0 978.08 947.99 82.80 o 7 13 0 67.61 54.07 25.18 o 8 13 0 142.32 182.05 38.51 o 0 14 0 2049.57 1904.83 59.97 o 1 14 0 978.42 973.44 27.40 o 2 14 0 2391.80 2279.35 57.26 o 3 14 0 1080.76 1075.75 29.99 o 4 14 0 7.25 12.28 10.52 o 5 14 0 734.44 731.92 48.38 o 6 14 0 539.49 496.20 34.85 o 7 14 0 137.03 166.32 46.11 o 1 15 0 93.11 99.58 10.34 o 2 15 0 212.67 194.72 13.20 o 3 15 0 10.08 6.55 9.84 o 4 15 0 5.26 -1.52 14.34 o 5 15 0 114.95 117.94 21.40 o 6 15 0 4.77 -22.73 22.73 o 7 15 0 27.61 41.05 34.54 o 0 16 0 875.73 840.29 55.63 o 1 16 0 31.19 28.95 11.24 o 2 16 0 87.42 110.09 12.11 o 3 16 0 1087.86 1128.80 32.37 o 4 16 0 56.75 26.47 17.68 o 5 16 0 1176.49 1249.18 53.27 o 6 16 0 914.67 988.13 61.06 o 1 17 0 822.41 759.12 29.33 o 2 17 0 909.44 881.92 33.04 o 3 17 0 385.82 378.74 40.50 o 4 17 0 2006.20 2080.10 73.02 o 5 17 0 65.79 82.56 31.79 o 6 17 0 1124.70 1224.89 80.78 o 0 18 0 234.82 217.62 24.88 o 1 18 0 37.16 54.10 24.79 o 2 18 0 312.58 279.20 23.55 o 3 18 0 322.89 347.12 31.71 o 4 18 0 199.17 251.53 48.57 o 5 18 0 506.13 476.81 61.97 o 1 19 0 4807.61 4895.72 213.80 o 2 19 0 163.05 192.57 29.72 o 3 19 0 2366.09 2466.44 104.27 o 4 19 0 168.93 196.77 46.51 o 0 20 0 325.97 342.88 53.18 o 1 20 0 37.48 21.88 26.43 o 2 20 0 77.72 76.07 29.08 o 3 20 0 347.56 341.23 86.11 o 1 21 0 750.52 814.92 57.03 o -10 1 1 2146.68 2291.40 73.94 o -9 1 1 4.04 2.58 15.75 o -8 1 1 7147.35 7409.52 172.12 o -7 1 1 43.06 37.35 10.80 o -6 1 1 12055.86 12929.97 276.07 o -5 1 1 891.36 927.55 19.96 o -4 1 1 8654.56 8484.23 185.31 o -3 1 1 3459.37 3562.90 64.10 o -2 1 1 2565.25 2923.76 54.67 o -1 1 1 635.38 617.15 15.98 o 0 1 1 2369.44 2141.27 40.23 o 2 1 1 8219.71 8253.08 142.43 o 3 1 1 1247.09 1204.63 23.86 o 4 1 1 2939.37 2651.33 83.95 o 5 1 1 3053.09 3139.27 56.99 o 6 1 1 83.14 89.14 8.58 o 7 1 1 2686.82 2818.92 53.93 o 8 1 1 216.21 214.05 31.36 o 9 1 1 596.40 533.55 45.85 o 10 1 1 659.98 760.38 56.39 o -10 2 1 979.75 1010.03 42.03 o -9 2 1 1122.22 1117.46 42.80 o -8 2 1 397.10 443.93 25.23 o -7 2 1 1826.25 1802.42 48.61 o -6 2 1 2067.82 2131.03 48.25 o -5 2 1 1609.33 1680.36 62.22 o -4 2 1 13794.21 13843.53 218.85 o -3 2 1 3022.93 3140.95 53.85 o -2 2 1 29951.42 29686.49 539.99 o -1 2 1 1000.83 1132.52 23.18 o 0 2 1 10378.99 10386.21 191.32 o 1 2 1 6505.31 7221.02 124.08 o 2 2 1 4757.75 4923.56 89.26 o 3 2 1 1838.20 1826.94 31.88 o 4 2 1 70.83 60.32 6.71 o 5 2 1 414.44 455.89 16.01 o 6 2 1 1374.33 1395.03 28.39 o 7 2 1 0.48 -6.00 8.21 o 8 2 1 1557.85 1600.22 56.68 o 9 2 1 2.52 -28.10 35.85 o 10 2 1 67.32 86.20 65.18 o -10 3 1 694.99 750.64 42.49 o -9 3 1 25.41 18.55 15.93 o -8 3 1 775.53 829.88 38.09 o -7 3 1 901.34 916.37 30.74 o -6 3 1 606.70 652.61 28.12 o -5 3 1 4209.82 4119.86 84.17 o -4 3 1 2.93 10.63 5.13 o -3 3 1 8222.44 8119.50 147.37 o -2 3 1 150.40 148.86 5.92 o -1 3 1 11822.14 12785.70 200.89 o 0 3 1 694.46 739.98 12.75 o 1 3 1 1279.41 1345.26 22.68 o 2 3 1 330.51 327.88 8.48 o 3 3 1 441.18 515.68 14.56 o 4 3 1 663.86 636.92 15.10 o 5 3 1 2728.39 2676.50 71.50 o 6 3 1 200.75 220.76 11.28 o 7 3 1 1313.57 1484.47 34.10 o 8 3 1 128.05 162.32 19.93 o 9 3 1 763.33 783.51 55.59 o 10 3 1 14.00 -21.20 30.12 o -10 4 1 1536.36 1559.57 65.75 o -9 4 1 482.81 525.13 24.30 o -8 4 1 1278.88 1329.48 43.33 o -7 4 1 953.25 929.76 29.44 o -6 4 1 905.33 969.11 48.39 o -5 4 1 30.98 37.70 7.10 o -4 4 1 882.12 775.33 16.38 o -3 4 1 2112.74 2050.41 35.96 o -2 4 1 3174.22 3069.95 51.75 o -1 4 1 24642.60 26007.18 445.69 o 0 4 1 6488.92 6792.72 117.12 o 1 4 1 45343.50 45421.81 710.57 o 2 4 1 527.98 559.00 10.84 o 3 4 1 29354.67 29971.28 564.94 o 4 4 1 27.66 34.57 5.61 o 5 4 1 5492.39 5221.79 99.01 o 6 4 1 604.93 602.56 21.26 o 7 4 1 559.32 566.00 20.35 o 8 4 1 4.59 27.49 22.17 o 9 4 1 135.86 167.33 27.25 o 10 4 1 44.52 71.05 37.33 o -10 5 1 1027.99 1173.82 67.00 o -9 5 1 446.50 497.26 26.38 o -8 5 1 3885.07 4068.56 99.69 o -7 5 1 149.52 117.13 14.11 o -6 5 1 5965.80 6102.08 143.89 o -5 5 1 450.78 457.32 15.63 o -4 5 1 8960.72 8781.21 154.41 o -3 5 1 539.77 536.84 12.61 o -2 5 1 9798.06 10686.32 184.35 o -1 5 1 13.67 20.08 2.81 o 0 5 1 880.82 1064.80 18.21 o 1 5 1 1499.71 1647.71 26.40 o 2 5 1 1026.47 1105.56 18.92 o 3 5 1 2576.98 2590.12 43.37 o 4 5 1 9.14 10.51 5.25 o 5 5 1 4445.31 4450.42 73.91 o 6 5 1 77.66 81.94 9.82 o 7 5 1 2012.54 2034.65 47.17 o 8 5 1 225.80 207.48 28.73 o 9 5 1 575.77 557.75 42.94 o -10 6 1 0.06 -12.33 31.66 o -9 6 1 3343.30 3420.25 94.68 o -8 6 1 48.92 28.10 14.56 o -7 6 1 6642.79 6769.51 178.73 o -6 6 1 7.02 4.30 11.01 o -5 6 1 6951.77 6592.20 123.83 o -4 6 1 244.02 251.14 9.81 o -3 6 1 149.83 124.08 5.74 o -2 6 1 77.28 86.62 6.11 o -1 6 1 3592.70 3594.64 57.60 o 0 6 1 468.12 459.68 9.48 o 1 6 1 5357.39 5097.75 81.20 o 2 6 1 510.93 473.17 10.13 o 3 6 1 6248.74 5887.70 90.83 o 4 6 1 260.62 260.74 9.35 o 5 6 1 3782.39 3530.06 59.84 o 6 6 1 6.28 17.29 9.06 o 7 6 1 182.22 158.78 15.53 o 8 6 1 10.90 11.89 29.02 o 9 6 1 177.98 221.16 46.68 o -9 7 1 156.27 160.70 20.10 o -8 7 1 212.97 237.26 24.22 o -7 7 1 4504.71 4381.23 190.11 o -6 7 1 2126.47 2062.64 55.41 o -5 7 1 18805.09 17890.47 327.58 o -4 7 1 3567.25 3527.18 64.52 o -3 7 1 31550.32 31897.62 498.37 o -2 7 1 1541.00 1496.48 25.68 o -1 7 1 24321.66 24218.72 379.45 o 0 7 1 2248.59 2408.44 39.45 o 1 7 1 3226.42 3331.91 53.99 o 2 7 1 1818.25 2074.64 33.68 o 3 7 1 1112.74 1147.50 20.81 o 4 7 1 983.14 1010.71 22.64 o 5 7 1 7109.53 6910.39 122.00 o 6 7 1 1102.34 1075.77 32.10 o 7 7 1 8636.59 8154.95 175.68 o 8 7 1 867.42 974.86 53.34 o 9 7 1 4192.76 4482.39 196.97 o -9 8 1 47.67 64.29 23.60 o -8 8 1 2002.01 2026.24 66.29 o -7 8 1 7.03 2.29 15.78 o -6 8 1 1868.26 1814.26 47.48 o -5 8 1 1430.94 1412.19 40.88 o -4 8 1 653.20 667.19 19.38 o -3 8 1 6788.63 6970.31 111.00 o -2 8 1 361.71 378.57 9.95 o -1 8 1 17698.91 17750.58 278.96 o 0 8 1 52.49 72.59 4.27 o 1 8 1 14683.49 14740.03 232.02 o 2 8 1 784.91 841.43 15.90 o 3 8 1 13092.80 13447.12 204.48 o 4 8 1 3257.84 3280.64 55.19 o 5 8 1 4285.23 4184.24 76.37 o 6 8 1 1915.42 1766.71 46.19 o 7 8 1 1091.31 1028.17 41.33 o 8 8 1 1214.79 1222.15 62.61 o 9 8 1 33.16 9.03 29.45 o -9 9 1 618.46 661.49 40.05 o -8 9 1 22.31 7.92 17.49 o -7 9 1 58.91 66.92 18.53 o -6 9 1 23.80 21.58 14.08 o -5 9 1 136.48 141.95 17.04 o -4 9 1 945.62 982.44 22.51 o -3 9 1 3072.40 2991.40 54.92 o -2 9 1 3273.96 3281.73 53.65 o -1 9 1 4935.09 4799.44 77.16 o 0 9 1 9786.52 9728.26 153.83 o 1 9 1 2977.79 3046.45 50.04 o 2 9 1 6654.96 6587.07 101.25 o 3 9 1 27.17 21.16 5.32 o 4 9 1 2943.39 2971.92 48.71 o 5 9 1 786.18 740.05 20.18 o 6 9 1 368.36 349.04 23.81 o 7 9 1 332.37 305.63 24.75 o 8 9 1 11.12 -22.90 23.04 o 9 9 1 58.38 64.58 36.35 o -9 10 1 2023.64 2101.85 94.84 o -8 10 1 668.08 687.59 59.30 o -7 10 1 2585.11 2468.87 74.16 o -6 10 1 545.17 515.28 33.70 o -5 10 1 1662.12 1671.73 46.96 o -4 10 1 423.49 437.81 14.75 o -3 10 1 488.15 515.90 14.13 o -2 10 1 16.94 27.52 5.07 o -1 10 1 7517.20 7273.13 116.02 o 0 10 1 92.35 104.43 7.00 o 1 10 1 24254.81 23877.86 391.53 o 2 10 1 49.58 45.53 5.10 o 3 10 1 15909.47 15901.05 241.56 o 4 10 1 818.70 785.51 18.13 o 5 10 1 7962.36 7627.59 151.36 o 6 10 1 2.71 -6.64 12.14 o 7 10 1 641.03 539.61 36.43 o 8 10 1 197.96 145.58 34.22 o -8 11 1 76.32 50.12 25.62 o -7 11 1 2792.67 2496.86 86.98 o -6 11 1 53.31 5.84 20.33 o -5 11 1 4689.20 4758.32 114.96 o -4 11 1 1373.37 1470.77 34.76 o -3 11 1 6670.08 6506.67 115.06 o -2 11 1 8658.49 8601.76 158.51 o -1 11 1 2217.77 2223.19 39.74 o 0 11 1 11382.49 11115.44 176.12 o 1 11 1 215.26 228.55 7.78 o 2 11 1 13842.48 13887.45 210.99 o 3 11 1 1056.22 1088.94 21.91 o 4 11 1 9881.70 9835.33 173.15 o 5 11 1 3816.69 3731.22 84.37 o 6 11 1 4156.71 3999.67 91.61 o 7 11 1 4186.10 3490.48 309.34 o 8 11 1 643.70 694.97 54.49 o -8 12 1 1023.80 945.93 52.64 o -7 12 1 1543.97 1377.38 73.54 o -6 12 1 4135.73 3825.16 132.29 o -5 12 1 3760.70 3809.03 94.34 o -4 12 1 8063.99 8031.07 171.51 o -3 12 1 3441.57 3338.22 64.94 o -2 12 1 8641.78 8474.29 166.25 o -1 12 1 1328.84 1336.33 27.29 o 0 12 1 5173.08 4974.28 89.02 o 1 12 1 2252.55 2316.65 43.76 o 2 12 1 82.92 92.22 7.59 o 3 12 1 590.29 628.25 16.73 o 4 12 1 2394.08 2518.70 59.00 o 5 12 1 802.64 823.63 27.26 o 6 12 1 4293.35 4201.93 112.06 o 7 12 1 822.81 749.53 52.74 o 8 12 1 2983.87 2965.59 149.29 o -8 13 1 109.12 130.85 29.66 o -7 13 1 249.62 183.72 39.89 o -6 13 1 440.41 414.83 27.91 o -5 13 1 1247.75 1269.66 36.76 o -4 13 1 202.59 207.40 17.32 o -3 13 1 2090.47 2136.09 46.75 o -2 13 1 473.72 511.32 16.35 o -1 13 1 3476.99 3340.71 65.12 o 0 13 1 624.84 649.98 18.73 o 1 13 1 681.57 686.88 17.36 o 2 13 1 616.96 601.77 15.61 o 3 13 1 194.77 193.96 10.38 o 4 13 1 533.33 549.38 20.74 o 5 13 1 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