#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:47:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181194 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/73/2227332.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227332_Fobs loop_ _publ_author_name 'Thenmozhi, M.' 'Philominal, A.' 'Dhanuskodi, S.' 'Ponnuswamy, M. N.' _publ_section_title ; Dichloridobis(1-ethyl-2,6-dimethylpyridinium-4-olate-\kO)zinc(II) ; _journal_coeditor_code CI5172 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1448 _journal_volume 66 _journal_year 2010 _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 94.281 _cell_angle_gamma 90.000 _cell_length_a 30.3650 _cell_length_b 8.5366 _cell_length_c 15.7982 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file ci5172Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mnps_0m in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 621.93 _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 2 0 0 555.98 518.65 27.95 o 4 0 0 13909.44 15334.49 609.22 o 6 0 0 3869.46 3955.75 159.30 o 8 0 0 17320.01 18347.69 919.17 o 10 0 0 119.72 156.59 10.96 o 12 0 0 2277.64 2441.63 101.90 o 14 0 0 5135.44 5539.47 243.94 o 16 0 0 3004.84 3670.62 212.63 o 18 0 0 829.10 979.06 47.11 o 20 0 0 11425.82 11478.16 480.76 o 22 0 0 23.14 24.80 18.60 o 24 0 0 20573.72 20966.38 1147.31 o 26 0 0 1016.05 1063.67 77.53 o 28 0 0 22550.79 22388.60 1228.05 o 30 0 0 471.86 415.48 46.51 o 32 0 0 4699.91 4397.49 257.58 o 34 0 0 469.79 499.19 55.81 o 36 0 0 643.56 567.38 38.76 o 38 0 0 795.03 959.54 51.40 o 40 0 0 196.95 167.81 21.54 o 1 1 0 46966.72 47773.64 1115.59 o 3 1 0 1113.88 1599.75 53.03 o 5 1 0 3496.87 2913.69 138.82 o 7 1 0 17037.78 16538.50 480.58 o 9 1 0 8646.61 10523.04 452.06 o 11 1 0 10436.52 10532.22 340.32 o 13 1 0 10013.24 10026.06 323.77 o 15 1 0 233.24 164.69 12.51 o 17 1 0 3139.53 2591.10 109.48 o 19 1 0 1333.16 1511.64 55.35 o 21 1 0 9418.77 9364.83 306.47 o 23 1 0 390.75 389.65 23.13 o 25 1 0 970.27 965.57 49.30 o 27 1 0 6455.71 6714.92 267.87 o 29 1 0 2191.09 1936.26 97.80 o 31 1 0 1168.88 1110.00 38.08 o 33 1 0 10.83 6.20 11.63 o 35 1 0 411.43 443.80 20.81 o 37 1 0 2.01 4.25 11.96 o 39 1 0 474.98 541.72 27.51 o 0 2 0 88.09 148.60 20.15 o 2 2 0 2998.51 2950.37 61.43 o 4 2 0 38422.31 38878.05 1004.82 o 6 2 0 30.82 66.64 4.93 o 8 2 0 782.41 609.58 20.52 o 10 2 0 1858.03 2063.43 51.25 o 12 2 0 4464.55 5060.56 122.46 o 14 2 0 1534.50 1442.45 67.62 o 16 2 0 11805.57 12044.53 350.86 o 18 2 0 63.67 61.79 8.78 o 20 2 0 1075.07 1019.25 35.37 o 22 2 0 816.78 801.06 44.53 o 24 2 0 735.30 785.97 47.37 o 26 2 0 1522.63 1434.99 47.82 o 28 2 0 1381.09 1264.58 48.15 o 30 2 0 1719.18 1629.10 148.93 o 32 2 0 315.77 296.19 25.24 o 34 2 0 36.02 47.44 13.20 o 36 2 0 17.43 11.18 12.87 o 38 2 0 24.34 11.37 14.34 o 1 3 0 9015.81 9128.66 199.17 o 3 3 0 32197.83 32953.27 672.12 o 5 3 0 49.98 97.83 6.98 o 7 3 0 38676.94 38996.38 993.10 o 9 3 0 411.38 548.63 17.58 o 11 3 0 42360.28 42883.07 1105.17 o 13 3 0 4998.10 5353.76 128.18 o 15 3 0 709.25 644.80 26.98 o 17 3 0 19134.16 19564.46 576.81 o 19 3 0 1908.17 2222.64 56.93 o 21 3 0 10287.23 10864.70 458.64 o 23 3 0 236.20 241.29 16.56 o 25 3 0 10841.01 10090.13 339.84 o 27 3 0 4413.29 4682.25 142.21 o 29 3 0 21.41 66.75 51.54 o 31 3 0 4167.26 4257.16 314.52 o 33 3 0 98.00 88.67 15.86 o 35 3 0 1696.68 1619.02 86.22 o 37 3 0 162.92 222.59 20.82 o 0 4 0 42889.89 42422.92 1222.64 o 2 4 0 6332.05 7933.42 163.89 o 4 4 0 54245.34 56701.93 1155.29 o 6 4 0 73.86 123.03 10.07 o 8 4 0 706.02 693.61 22.71 o 10 4 0 1652.72 1752.56 49.59 o 12 4 0 2190.81 2624.73 71.72 o 14 4 0 38.02 46.67 6.51 o 16 4 0 410.26 407.90 21.48 o 18 4 0 89.95 119.89 12.11 o 20 4 0 3553.72 3311.73 138.24 o 22 4 0 0.83 2.97 11.23 o 24 4 0 13445.33 13581.77 458.35 o 26 4 0 539.16 618.59 28.35 o 28 4 0 9920.63 9966.06 335.88 o 30 4 0 268.11 229.55 21.08 o 32 4 0 2364.93 2138.25 98.70 o 34 4 0 27.12 23.64 15.86 o 36 4 0 244.61 182.73 24.07 o 1 5 0 2.40 -6.18 6.18 o 3 5 0 2842.12 3181.88 68.29 o 5 5 0 1019.39 1142.16 27.74 o 7 5 0 2307.91 2123.38 50.30 o 9 5 0 2730.35 2590.83 71.17 o 11 5 0 1159.66 1107.94 34.91 o 13 5 0 41.00 69.18 10.47 o 15 5 0 762.14 745.56 27.05 o 17 5 0 3902.95 3856.54 115.34 o 19 5 0 2052.13 1945.09 63.91 o 21 5 0 489.14 460.19 28.20 o 23 5 0 17.29 20.02 13.93 o 25 5 0 645.92 608.76 29.15 o 27 5 0 9.97 -15.10 15.10 o 29 5 0 0.57 -9.21 14.92 o 31 5 0 99.95 98.40 19.94 o 33 5 0 27.19 31.62 17.72 o 35 5 0 9.68 -0.69 19.26 o 0 6 0 7524.12 7960.94 234.58 o 2 6 0 50.63 34.94 6.88 o 4 6 0 4244.84 3849.67 82.60 o 6 6 0 104.13 125.07 11.86 o 8 6 0 12294.78 12264.18 317.34 o 10 6 0 111.09 153.93 13.26 o 12 6 0 918.54 899.06 31.86 o 14 6 0 4.18 -3.35 10.47 o 16 6 0 1715.28 1640.90 50.95 o 18 6 0 1381.33 1320.50 52.48 o 20 6 0 12494.06 12196.32 317.40 o 22 6 0 175.36 201.14 17.71 o 24 6 0 779.67 792.77 32.30 o 26 6 0 107.82 90.39 16.06 o 28 6 0 1714.65 1691.84 54.83 o 30 6 0 18.01 -0.23 18.12 o 32 6 0 740.37 724.76 41.10 o 34 6 0 35.03 36.40 22.11 o 1 7 0 3177.23 3183.66 74.72 o 3 7 0 6482.98 6560.58 192.21 o 5 7 0 276.38 303.39 23.83 o 7 7 0 17670.16 17277.35 445.71 o 9 7 0 1805.67 1753.64 53.68 o 11 7 0 2473.40 2423.33 70.89 o 13 7 0 1358.57 1441.46 46.49 o 15 7 0 1828.90 1796.09 55.90 o 17 7 0 2694.10 2826.32 81.69 o 19 7 0 577.57 537.39 26.01 o 21 7 0 2430.92 2446.54 79.95 o 23 7 0 126.81 105.36 17.47 o 25 7 0 1233.28 1336.65 46.51 o 27 7 0 1385.77 1333.22 47.60 o 29 7 0 16.39 2.30 18.59 o 31 7 0 1064.42 1099.36 47.96 o 0 8 0 2857.18 2720.78 170.63 o 2 8 0 72.55 122.94 25.14 o 4 8 0 2204.17 2053.11 67.77 o 6 8 0 243.64 250.55 18.42 o 8 8 0 138.86 205.37 18.21 o 10 8 0 65.67 59.73 15.42 o 12 8 0 23.58 21.74 14.58 o 14 8 0 172.50 140.68 17.96 o 16 8 0 41.22 50.94 16.26 o 18 8 0 7.44 5.62 15.50 o 20 8 0 125.70 97.06 18.28 o 22 8 0 10.14 -0.83 16.82 o 24 8 0 693.31 667.80 32.09 o 26 8 0 2.05 -9.74 19.53 o 28 8 0 467.96 465.81 31.75 o 1 9 0 403.57 389.07 38.32 o 3 9 0 184.50 178.39 32.88 o 5 9 0 1043.29 1170.30 66.85 o 7 9 0 189.19 141.03 29.54 o 9 9 0 1246.29 1242.26 45.10 o 11 9 0 2.78 -6.57 15.76 o 13 9 0 149.06 151.56 19.11 o 15 9 0 17.38 23.06 16.95 o 17 9 0 23.61 26.17 17.72 o 19 9 0 553.36 560.05 30.47 o 21 9 0 29.55 18.25 21.28 o 23 9 0 642.78 653.50 37.58 o 0 10 0 3374.78 3037.18 195.45 o 2 10 0 2.86 -3.67 29.53 o 4 10 0 1310.65 1333.65 75.63 o 6 10 0 14.60 -24.80 28.50 o 8 10 0 1373.87 1392.16 77.82 o 10 10 0 10.44 17.94 30.46 o 12 10 0 261.57 307.23 39.46 o 14 10 0 0.16 11.57 26.84 o 16 10 0 121.82 137.47 30.88 o 18 10 0 1.83 -14.30 21.62 o 1 11 0 2.79 7.75 30.69 o 3 11 0 502.42 582.93 74.41 o 5 11 0 110.08 111.61 37.27 o 7 11 0 257.33 239.18 40.51 o 9 11 0 5.69 33.30 33.93 o -39 1 1 504.59 553.76 29.35 o -37 1 1 275.58 325.95 20.05 o -35 1 1 352.83 299.80 17.51 o -33 1 1 29.70 54.61 9.98 o -31 1 1 2187.95 2097.15 66.26 o -29 1 1 785.08 843.39 50.12 o -27 1 1 10634.35 9767.08 318.97 o -25 1 1 7559.56 7608.61 198.36 o -23 1 1 12975.71 12578.26 359.44 o -21 1 1 4012.79 4203.64 170.48 o -19 1 1 20368.95 20623.91 651.20 o -17 1 1 423.94 325.56 17.99 o -15 1 1 766.90 746.72 26.25 o -13 1 1 4674.98 4495.78 98.82 o -11 1 1 4930.58 4837.86 105.93 o -9 1 1 3441.36 3367.27 83.35 o -7 1 1 15359.07 16241.90 468.18 o -5 1 1 29156.72 30099.86 867.34 o -3 1 1 110528.98 106879.38 2751.81 o -1 1 1 4772.34 5744.48 162.35 o 1 1 1 4131.94 4571.56 116.91 o 3 1 1 14697.45 15660.13 625.90 o 5 1 1 54717.11 55718.99 1331.60 o 7 1 1 8996.41 9658.71 280.01 o 9 1 1 2199.10 2206.98 69.01 o 11 1 1 3884.33 3970.35 113.62 o 13 1 1 9852.79 10762.38 347.65 o 15 1 1 1409.49 1209.74 44.08 o 17 1 1 3508.41 4091.42 118.53 o 19 1 1 613.57 672.86 25.88 o 21 1 1 5692.23 5914.97 171.68 o 23 1 1 725.23 805.51 36.89 o 25 1 1 3534.74 3441.21 118.57 o 27 1 1 13069.69 12588.23 411.15 o 29 1 1 4947.48 4940.60 200.81 o 31 1 1 1704.07 1691.73 78.95 o 33 1 1 1213.34 1123.98 60.27 o 35 1 1 949.76 958.68 128.69 o 37 1 1 484.02 517.66 33.27 o 39 1 1 239.24 282.56 31.00 o -38 2 1 545.61 492.29 29.05 o -36 2 1 1181.64 1218.86 49.95 o -34 2 1 2284.42 2341.85 86.54 o -32 2 1 983.65 934.47 39.59 o -30 2 1 2778.49 2747.17 183.85 o -28 2 1 1528.88 1561.43 139.96 o -26 2 1 54.07 73.40 10.95 o -24 2 1 15244.99 15024.50 502.77 o -22 2 1 70.15 82.41 9.94 o -20 2 1 17217.41 18114.81 432.61 o -18 2 1 4508.01 4463.76 119.04 o -16 2 1 15757.85 15283.68 459.44 o -14 2 1 38.46 107.30 6.71 o -12 2 1 32464.94 31905.24 757.67 o -10 2 1 13427.51 14205.05 339.79 o -8 2 1 8516.86 8560.68 222.05 o -6 2 1 91701.20 89809.26 2316.69 o -4 2 1 81.12 126.04 9.19 o -2 2 1 119729.76 117922.02 2396.58 o 0 2 1 122835.59 122091.00 3151.79 o 2 2 1 18653.27 20092.52 470.87 o 4 2 1 33681.64 33859.22 861.54 o 6 2 1 21566.27 23773.11 685.17 o 8 2 1 74390.55 72611.61 1721.43 o 10 2 1 4274.84 4236.21 101.80 o 12 2 1 24399.14 22733.18 651.45 o 14 2 1 7087.00 8146.48 212.97 o 16 2 1 22645.63 23347.39 558.01 o 18 2 1 11732.48 11461.02 330.54 o 20 2 1 8237.70 7831.56 205.47 o 22 2 1 10570.15 10253.23 298.08 o 24 2 1 2895.74 2794.57 75.93 o 26 2 1 303.96 207.39 10.27 o 28 2 1 8811.15 9036.84 306.86 o 30 2 1 751.75 810.41 31.54 o 32 2 1 3063.47 3550.57 128.34 o 34 2 1 725.22 653.94 32.81 o 36 2 1 2625.45 2746.11 138.41 o 38 2 1 382.79 383.96 46.16 o -39 3 1 107.76 115.69 19.23 o -37 3 1 194.46 193.18 36.03 o -35 3 1 155.30 111.74 17.96 o -33 3 1 54.02 34.10 14.19 o -31 3 1 1175.48 1106.56 89.05 o -29 3 1 164.83 125.02 15.86 o -27 3 1 863.05 879.21 38.68 o -25 3 1 1351.33 1383.59 54.29 o -23 3 1 226.39 213.07 14.28 o -21 3 1 302.02 263.09 26.40 o -19 3 1 759.73 704.30 25.23 o -17 3 1 295.25 374.79 14.47 o -15 3 1 270.52 254.74 9.56 o -13 3 1 5658.20 6334.44 177.16 o -11 3 1 7.70 -1.40 4.98 o -9 3 1 4827.92 5083.89 133.76 o -7 3 1 1662.70 1524.33 38.16 o -5 3 1 311.10 482.21 13.47 o -3 3 1 9496.63 9977.75 204.56 o -1 3 1 43970.43 47046.58 1097.25 o 1 3 1 5427.53 5682.57 117.44 o 3 3 1 8054.92 8644.93 189.76 o 5 3 1 9544.96 9889.49 254.11 o 7 3 1 4950.10 5787.24 150.27 o 9 3 1 7351.44 7960.29 232.11 o 11 3 1 517.11 548.03 25.65 o 13 3 1 747.65 964.84 26.87 o 15 3 1 92.52 73.44 6.80 o 17 3 1 1346.43 1330.74 36.99 o 19 3 1 84.90 68.05 8.09 o 21 3 1 2834.07 2925.12 125.63 o 23 3 1 933.84 777.08 35.86 o 25 3 1 2025.16 2013.87 106.11 o 27 3 1 51.74 38.75 11.23 o 29 3 1 34.15 61.08 12.19 o 31 3 1 957.85 883.25 61.17 o 33 3 1 262.78 213.33 17.96 o 35 3 1 201.92 223.57 19.83 o 37 3 1 49.55 65.45 16.26 o -36 4 1 273.74 280.91 41.21 o -34 4 1 2.10 0.64 16.08 o -32 4 1 417.66 379.14 25.77 o -30 4 1 475.53 458.66 27.72 o -28 4 1 1774.70 1833.89 95.25 o -26 4 1 3.61 0.58 21.33 o -24 4 1 17.41 22.91 12.51 o -22 4 1 6486.70 6115.40 182.23 o -20 4 1 2469.19 2350.76 98.06 o -18 4 1 60.50 53.09 10.43 o -16 4 1 5918.92 5727.33 151.77 o -14 4 1 27.26 30.86 7.10 o -12 4 1 934.30 859.56 45.33 o -10 4 1 500.98 496.57 16.48 o -8 4 1 3742.92 3689.02 88.75 o -6 4 1 1896.31 2196.25 47.76 o -4 4 1 17312.21 17718.75 363.00 o -2 4 1 5991.29 6749.16 162.20 o 0 4 1 6959.80 7104.78 156.89 o 2 4 1 3719.52 4001.83 89.73 o 4 4 1 7682.68 7757.13 187.44 o 6 4 1 623.70 513.64 18.55 o 8 4 1 8121.71 8446.83 218.67 o 10 4 1 229.14 185.15 15.41 o 12 4 1 3893.14 3715.13 99.21 o 14 4 1 306.77 231.44 15.66 o 16 4 1 7270.99 7789.00 241.72 o 18 4 1 501.25 488.26 22.37 o 20 4 1 927.60 829.78 38.49 o 22 4 1 905.20 842.35 33.05 o 24 4 1 3194.47 3035.68 149.13 o 26 4 1 468.86 482.16 26.41 o 28 4 1 1079.94 1093.01 74.27 o 30 4 1 12.55 7.58 17.90 o 32 4 1 1773.77 1590.69 92.66 o 34 4 1 55.15 54.35 16.84 o 36 4 1 141.00 142.77 31.46 o -35 5 1 869.51 828.56 43.20 o -33 5 1 209.49 211.91 28.76 o -31 5 1 1758.88 1650.19 130.78 o -29 5 1 107.88 170.66 21.08 o -27 5 1 7841.97 7650.07 313.62 o -25 5 1 3221.45 3099.24 98.81 o -23 5 1 14246.46 14356.50 420.78 o -21 5 1 24.72 43.32 13.93 o -19 5 1 2174.40 2085.49 68.14 o -17 5 1 4229.81 4225.70 233.71 o -15 5 1 1686.67 1598.27 47.63 o -13 5 1 278.80 271.51 14.94 o -11 5 1 45.97 40.21 9.26 o -9 5 1 2052.85 1957.80 50.57 o -7 5 1 1452.90 1585.08 36.37 o -5 5 1 6927.30 7484.25 155.86 o -3 5 1 17263.14 17053.62 372.30 o -1 5 1 17442.56 18479.71 379.20 o 1 5 1 72021.24 72964.93 1580.10 o 3 5 1 12289.14 12194.27 251.34 o 5 5 1 28489.91 28307.84 618.30 o 7 5 1 7983.81 8181.43 195.21 o 9 5 1 5516.25 5844.90 153.60 o 11 5 1 2803.80 2638.61 72.56 o 13 5 1 394.47 381.93 17.37 o 15 5 1 1010.37 882.44 30.18 o 17 5 1 112.15 133.18 17.94 o 19 5 1 3445.95 3270.80 90.32 o 21 5 1 655.96 733.42 40.73 o 23 5 1 1178.05 1108.22 59.08 o 25 5 1 9342.84 9740.35 288.84 o 27 5 1 3398.36 3525.75 131.59 o 29 5 1 3241.48 3356.33 106.96 o 31 5 1 841.52 833.83 37.51 o 33 5 1 811.41 832.58 43.49 o 35 5 1 321.07 258.16 25.38 o -34 6 1 412.91 486.03 33.75 o -32 6 1 10.90 -4.19 20.72 o -30 6 1 485.34 451.90 31.50 o -28 6 1 1593.86 1521.96 64.46 o -26 6 1 5.61 -11.18 17.24 o -24 6 1 534.30 535.05 25.67 o -22 6 1 4.99 -5.54 12.90 o -20 6 1 3534.79 3250.52 91.43 o -18 6 1 948.03 995.20 35.68 o -16 6 1 3470.66 3369.86 105.30 o -14 6 1 176.13 149.96 14.31 o -12 6 1 5659.05 5461.04 145.46 o -10 6 1 3751.70 3661.21 99.74 o -8 6 1 1810.65 1781.87 52.92 o -6 6 1 1777.61 1724.94 45.89 o -4 6 1 2188.85 2185.05 49.26 o -2 6 1 1930.61 1888.86 43.37 o 0 6 1 2567.99 2702.68 59.68 o 2 6 1 495.22 440.49 20.33 o 4 6 1 9529.85 9431.67 225.21 o 6 6 1 189.98 186.78 13.55 o 8 6 1 1010.21 1078.45 35.74 o 10 6 1 2288.80 2203.67 63.44 o 12 6 1 5855.94 5723.67 151.85 o 14 6 1 14.22 2.01 10.47 o 16 6 1 575.31 532.00 23.48 o 18 6 1 153.23 109.79 14.58 o 20 6 1 758.05 700.29 29.01 o 22 6 1 2704.64 2646.04 76.20 o 24 6 1 3151.62 2896.15 83.39 o 26 6 1 8.24 4.39 14.13 o 28 6 1 318.27 326.04 22.10 o 30 6 1 0.16 12.55 15.10 o 32 6 1 675.91 707.74 40.54 o 34 6 1 5.63 -0.23 18.20 o -31 7 1 2.59 8.25 24.16 o -29 7 1 105.48 88.27 20.71 o -27 7 1 118.70 83.30 19.39 o -25 7 1 85.71 76.83 19.45 o -23 7 1 67.21 51.89 17.69 o -21 7 1 455.56 411.39 27.30 o -19 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