#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218026.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_2218026_Fobs loop_ _publ_author_name 'Liu, Li-Li' 'Hou, Gui-Ge' 'Ma, Jian-Ping' 'Huang, Ru-Qi' 'Dong, Yu-Bin' _publ_section_title ; Bis{\m-2,5-bis[4-(2-pyridylmethylamino)phenyl]-1,3,4-oxadiazole}bis[dichloridomercury(II)] ; _journal_coeditor_code XU2406 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m555 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.773 _cell_angle_beta 80.001 _cell_angle_gamma 67.671 _cell_length_a 8.5426 _cell_length_b 9.9454 _cell_length_c 16.5333 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file xu2406Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70410cm in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 277.74 _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' 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 8368.65 9512.73 194.56 o 2 0 0 14084.14 15128.80 309.37 o 3 0 0 4941.22 4481.93 97.29 o 4 0 0 6680.53 7265.51 155.29 o 5 0 0 1415.19 1431.38 41.31 o 6 0 0 543.17 576.06 32.79 o 7 0 0 167.25 154.20 19.79 o 8 0 0 135.85 238.04 54.88 o 9 0 0 58.25 87.53 54.17 o -9 1 0 20.85 39.41 56.48 o -8 1 0 18.15 54.44 49.72 o -7 1 0 572.11 570.90 63.16 o -6 1 0 1229.96 1132.55 46.87 o -5 1 0 1316.87 1167.93 61.42 o -4 1 0 8354.74 8172.02 208.95 o -3 1 0 7347.60 7392.30 187.37 o -2 1 0 3978.89 3978.50 102.64 o -1 1 0 8730.71 9312.24 227.08 o 0 1 0 7785.55 9101.60 300.13 o 1 1 0 9193.13 10450.08 334.99 o 2 1 0 985.47 1488.46 47.15 o 3 1 0 449.37 585.23 19.06 o 4 1 0 5846.25 6345.69 230.61 o 5 1 0 1968.08 2066.14 63.48 o 6 1 0 1177.11 1064.57 35.61 o 7 1 0 444.77 404.67 26.01 o 8 1 0 1596.32 1515.97 67.57 o 9 1 0 152.56 202.44 38.04 o -8 2 0 389.99 447.96 70.01 o -7 2 0 1252.38 1063.96 81.57 o -6 2 0 1365.54 1261.17 84.86 o -5 2 0 1056.19 907.64 40.84 o -4 2 0 4121.74 4518.89 123.88 o -2 2 0 29.87 27.52 9.27 o -1 2 0 616.22 672.39 34.42 o 0 2 0 110.39 236.79 17.52 o 1 2 0 26712.77 33583.92 1006.36 o 2 2 0 14773.00 16243.34 331.66 o 3 2 0 11263.34 11667.80 240.61 o 4 2 0 14149.37 13963.50 288.55 o 5 2 0 6356.54 5810.64 127.20 o 6 2 0 3110.14 2905.99 71.51 o 7 2 0 2628.39 2675.82 77.94 o 8 2 0 13.96 66.01 55.64 o 9 2 0 117.63 206.04 36.28 o -8 3 0 13.22 11.56 55.86 o -7 3 0 402.89 403.31 61.91 o -6 3 0 176.90 130.14 47.50 o -5 3 0 322.11 389.70 49.55 o -4 3 0 1063.05 1175.77 74.54 o -3 3 0 3011.29 3203.44 132.45 o -2 3 0 10882.11 10976.36 377.60 o 0 3 0 11543.42 12543.52 418.52 o 1 3 0 16985.17 19448.54 641.35 o 2 3 0 720.75 699.39 22.91 o 3 3 0 2295.79 2340.89 67.84 o 4 3 0 4117.07 4067.64 89.81 o 5 3 0 127.62 141.61 27.49 o 6 3 0 157.37 195.43 32.65 o 7 3 0 258.77 216.51 27.72 o 8 3 0 619.14 591.16 42.58 o 9 3 0 582.50 624.31 49.05 o 10 3 0 59.11 39.41 43.76 o -7 4 0 13.83 73.30 56.93 o -6 4 0 632.51 640.63 77.03 o -5 4 0 3029.32 2891.84 140.90 o -4 4 0 3237.63 2874.41 134.50 o -3 4 0 8242.26 8289.29 302.35 o -2 4 0 3105.81 3585.58 144.28 o 0 4 0 7458.94 8118.15 278.60 o 1 4 0 2359.36 2658.96 100.96 o 2 4 0 27.13 47.04 12.04 o 3 4 0 115.23 123.91 20.19 o 4 4 0 2381.29 2611.63 61.28 o 5 4 0 1186.63 1047.64 31.34 o 6 4 0 1640.48 1489.40 56.07 o 7 4 0 1831.33 1752.18 67.30 o 8 4 0 1199.04 1281.66 60.09 o 9 4 0 698.02 776.20 68.76 o 10 4 0 54.82 90.11 49.01 o -7 5 0 99.39 87.53 69.38 o -6 5 0 149.60 180.22 62.36 o -5 5 0 176.07 107.63 53.91 o -4 5 0 264.92 208.59 47.77 o -3 5 0 133.77 146.50 39.94 o 0 5 0 4987.41 5361.96 193.65 o 1 5 0 7013.65 7085.14 246.31 o 2 5 0 10874.50 12337.42 314.37 o 3 5 0 9260.15 9917.28 208.27 o 4 5 0 3890.26 3788.28 86.68 o 5 5 0 7803.63 7162.00 277.35 o 6 5 0 1203.19 1143.09 49.53 o 7 5 0 2169.72 2095.13 76.63 o 8 5 0 86.33 100.80 27.97 o 9 5 0 30.53 -2.40 35.05 o 10 5 0 9.53 11.92 46.43 o -6 6 0 2.33 12.81 60.04 o -5 6 0 169.38 183.69 68.05 o -4 6 0 343.42 456.06 68.23 o -3 6 0 1137.59 1271.66 88.86 o -2 6 0 2601.16 2539.77 124.71 o 0 6 0 6080.00 6291.15 227.63 o 1 6 0 12779.44 12983.21 441.11 o 2 6 0 6022.60 6018.55 161.90 o 3 6 0 2740.24 2844.90 68.37 o 4 6 0 1961.00 2354.10 92.11 o 5 6 0 365.57 334.17 28.15 o 6 6 0 89.67 135.10 24.95 o 7 6 0 4.46 31.49 49.95 o 8 6 0 217.87 296.48 50.70 o 9 6 0 375.59 371.20 59.15 o 10 6 0 336.74 245.06 55.86 o -5 7 0 777.44 742.57 98.20 o -4 7 0 982.91 845.49 92.78 o -3 7 0 1821.49 1675.68 115.99 o -2 7 0 1447.16 1513.08 105.05 o -1 7 0 2238.51 2723.10 131.92 o 0 7 0 1274.88 1538.16 79.61 o 1 7 0 687.33 622.04 48.39 o 2 7 0 56.56 98.27 20.28 o 3 7 0 997.07 996.41 67.78 o 4 7 0 2855.26 2988.02 106.56 o 5 7 0 3060.87 3125.04 155.84 o 6 7 0 3474.91 3460.97 107.67 o 7 7 0 1427.38 1392.82 90.38 o 8 7 0 1284.88 1294.43 93.13 o 9 7 0 1111.80 1116.71 89.04 o -4 8 0 156.89 173.81 76.68 o -3 8 0 133.05 173.46 68.94 o -2 8 0 4.59 -32.02 56.48 o -1 8 0 263.10 288.38 56.66 o 0 8 0 61.40 100.34 35.40 o 1 8 0 989.72 833.57 59.60 o 2 8 0 3204.80 2985.90 111.59 o 3 8 0 2529.89 2476.12 125.16 o 4 8 0 3358.94 3503.50 106.66 o 5 8 0 2796.39 3217.23 286.29 o 6 8 0 1152.27 1307.50 60.18 o 7 8 0 512.23 607.90 68.76 o 8 8 0 42.11 61.47 45.37 o 9 8 0 16.96 35.94 47.23 o -3 9 0 565.17 889.17 111.99 o -2 9 0 1688.40 1960.87 138.85 o -1 9 0 2408.85 2351.37 134.85 o 1 9 0 3648.12 3615.65 151.13 o 2 9 0 4156.41 3847.19 154.95 o 3 9 0 2189.47 1961.38 69.80 o 4 9 0 322.24 341.51 33.79 o 5 9 0 456.38 562.24 41.04 o 6 9 0 17.70 69.83 45.81 o 7 9 0 132.18 94.73 52.13 o 8 9 0 211.68 123.20 53.46 o 9 9 0 289.46 269.61 63.60 o -2 10 0 418.16 597.31 100.07 o -1 10 0 616.96 758.41 94.02 o 0 10 0 201.24 299.77 62.98 o 1 10 0 60.85 167.50 45.28 o 2 10 0 2.48 25.08 36.92 o 3 10 0 111.49 93.67 34.60 o 4 10 0 611.83 565.52 41.03 o 5 10 0 1064.39 1134.85 94.38 o 6 10 0 833.63 859.28 81.84 o 7 10 0 480.02 559.69 72.94 o 8 10 0 575.01 510.14 78.19 o 0 11 0 439.25 328.50 79.26 o 2 11 0 1500.69 1338.20 87.71 o 3 11 0 2511.41 2165.28 109.50 o 4 11 0 1720.44 1577.30 90.29 o 5 11 0 1229.52 1283.58 95.89 o 6 11 0 1050.08 1279.31 105.76 o 7 11 0 426.61 451.70 77.21 o -6 -11 1 757.13 696.14 82.01 o -5 -11 1 580.57 580.68 74.19 o -3 -11 1 268.03 307.77 49.55 o -2 -11 1 0.14 37.27 41.18 o -1 -11 1 47.71 138.14 64.67 o 0 -11 1 68.08 38.87 65.11 o -8 -10 1 20.55 -24.82 55.24 o -7 -10 1 36.49 -31.04 51.95 o -6 -10 1 52.19 24.02 53.02 o -5 -10 1 401.86 439.96 62.18 o -4 -10 1 819.79 735.64 71.61 o -3 -10 1 1659.85 1519.34 93.13 o -2 -10 1 2132.47 2072.06 103.72 o 0 -10 1 2722.95 2854.04 152.20 o 1 -10 1 1642.08 1723.10 125.78 o 2 -10 1 860.34 1007.39 115.46 o -8 -9 1 41.21 99.72 53.91 o -7 -9 1 742.55 841.67 85.48 o -6 -9 1 1458.27 1635.57 112.52 o -5 -9 1 2439.90 2280.74 129.96 o -4 -9 1 1570.22 1464.09 59.91 o -3 -9 1 2165.74 2016.13 70.94 o -2 -9 1 3446.59 2956.61 93.64 o -1 -9 1 2009.13 1959.89 98.74 o 0 -9 1 1512.08 1834.02 111.64 o 1 -9 1 85.00 83.44 60.31 o 2 -9 1 10.18 24.20 61.38 o 3 -9 1 96.64 144.73 84.06 o -9 -8 1 778.31 839.09 83.17 o -8 -8 1 1053.20 981.77 85.57 o -7 -8 1 1242.27 1205.66 91.09 o -6 -8 1 2689.99 2657.72 143.66 o -5 -8 1 1601.57 1629.93 64.60 o -4 -8 1 1126.32 1069.11 66.71 o -3 -8 1 732.82 628.14 33.58 o -2 -8 1 0.96 -4.71 25.71 o -1 -8 1 339.97 375.29 42.25 o 1 -8 1 1589.36 1726.92 107.19 o 2 -8 1 2476.19 2554.09 141.43 o 3 -8 1 1509.26 1462.20 114.04 o 4 -8 1 531.34 643.48 101.41 o -9 -7 1 119.82 128.63 52.48 o -8 -7 1 252.30 185.55 47.23 o -7 -7 1 120.59 101.76 41.54 o -6 -7 1 1.10 30.87 36.03 o -5 -7 1 540.05 603.25 38.69 o -4 -7 1 2001.33 2245.37 73.80 o -3 -7 1 919.24 873.70 38.39 o -2 -7 1 4440.37 4217.41 158.16 o -1 -7 1 5909.18 5564.41 204.06 o 0 -7 1 3603.45 3518.06 141.61 o 1 -7 1 2917.30 3047.77 143.75 o 2 -7 1 2030.48 2030.51 118.84 o 3 -7 1 554.54 473.85 69.03 o 4 -7 1 209.59 230.30 66.18 o 5 -7 1 16.22 95.71 74.45 o -9 -6 1 59.97 73.47 43.50 o -8 -6 1 921.76 983.28 76.59 o -7 -6 1 116.14 139.12 41.27 o -6 -6 1 3374.95 3319.54 102.21 o -5 -6 1 5701.01 5720.39 158.03 o -4 -6 1 13605.67 14394.37 300.45 o -3 -6 1 5048.17 5073.05 112.71 o -2 -6 1 11616.07 12426.64 420.48 o -1 -6 1 7406.76 7690.02 268.81 o 0 -6 1 2142.36 2137.08 93.93 o 1 -6 1 1296.76 1550.44 85.75 o 3 -6 1 64.58 79.70 43.50 o 4 -6 1 96.36 26.15 51.95 o 5 -6 1 217.87 166.70 63.42 o 6 -6 1 339.09 364.62 82.73 o -10 -5 1 81.77 157.00 50.79 o -9 -5 1 321.70 327.26 53.91 o -8 -5 1 864.75 885.16 73.92 o -7 -5 1 178.16 175.58 33.36 o -6 -5 1 2111.71 2081.37 70.47 o -5 -5 1 1771.52 1760.16 60.74 o -4 -5 1 97.21 136.26 13.36 o -3 -5 1 124.81 165.11 15.33 o -2 -5 1 327.55 312.76 27.13 o -1 -5 1 2038.67 1954.10 79.70 o 0 -5 1 5670.09 6018.69 213.84 o 1 -5 1 3450.01 3339.09 136.19 o 2 -5 1 5849.26 6396.65 240.97 o 3 -5 1 3505.55 3182.36 142.77 o 4 -5 1 1968.30 1902.60 111.10 o 5 -5 1 831.64 1036.47 90.02 o 6 -5 1 666.64 669.10 85.39 o 7 -5 1 132.68 180.13 71.34 o -10 -4 1 251.33 338.55 59.60 o -9 -4 1 238.20 243.82 49.55 o -8 -4 1 462.91 433.29 50.79 o -7 -4 1 367.17 392.93 60.75 o -6 -4 1 161.81 139.17 37.54 o -5 -4 1 46.46 42.50 10.53 o -4 -4 1 3280.32 3301.70 75.85 o -3 -4 1 12513.26 13372.70 277.01 o -2 -4 1 8239.03 8744.40 217.03 o -1 -4 1 12858.17 13824.61 460.60 o 0 -4 1 15314.21 16661.57 555.24 o 1 -4 1 9656.72 10332.97 356.70 o 2 -4 1 9438.12 9716.88 342.29 o 3 -4 1 2223.49 2379.47 112.08 o 4 -4 1 118.79 175.06 40.47 o 5 -4 1 801.05 673.72 66.71 o 6 -4 1 6.29 39.94 47.50 o 7 -4 1 6.25 5.43 49.46 o -10 -3 1 3.88 -28.64 45.10 o -9 -3 1 98.58 114.66 44.57 o -8 -3 1 162.35 232.47 33.71 o -7 -3 1 1724.72 1586.97 62.85 o -6 -3 1 3451.65 3281.00 78.14 o -5 -3 1 4290.81 4104.86 92.65 o -4 -3 1 12800.05 12447.22 258.37 o -3 -3 1 5513.90 5629.54 120.36 o -2 -3 1 12062.40 13116.23 270.26 o -1 -3 1 7830.91 9098.49 304.57 o 0 -3 1 61.94 114.57 14.77 o 2 -3 1 0.08 25.97 18.06 o 4 -3 1 2164.99 2157.72 106.12 o 5 -3 1 3404.91 2964.51 136.01 o 6 -3 1 1712.66 1508.54 94.56 o 7 -3 1 834.32 802.62 79.43 o 8 -3 1 607.90 728.79 86.73 o -9 -2 1 209.88 292.92 52.48 o -8 -2 1 1905.92 1925.64 77.58 o -7 -2 1 2232.17 2056.80 82.87 o -6 -2 1 1697.35 1615.76 79.31 o -5 -2 1 6307.45 6413.15 139.52 o -4 -2 1 2348.45 2235.62 53.57 o -3 -2 1 745.04 858.13 46.26 o -2 -2 1 1334.29 1632.41 37.94 o -1 -2 1 61.75 93.65 13.97 o 0 -2 1 2437.20 2757.97 96.42 o 1 -2 1 2569.26 2880.72 105.14 o 2 -2 1 4768.18 4742.05 170.52 o 3 -2 1 9181.44 9468.44 329.66 o 4 -2 1 4484.13 4043.51 161.36 o 5 -2 1 1311.29 1274.69 75.25 o 6 -2 1 2607.71 2404.29 120.26 o 7 -2 1 504.36 479.45 60.49 o 8 -2 1 74.01 192.94 58.80 o -9 -1 1 58.72 79.06 34.13 o -8 -1 1 14.59 19.63 26.64 o -7 -1 1 115.11 98.27 20.11 o -6 -1 1 78.51 82.91 13.53 o -5 -1 1 851.21 914.60 86.44 o -4 -1 1 4029.58 3836.02 85.98 o -3 -1 1 16306.20 16417.49 336.78 o -2 -1 1 18325.09 18938.37 384.20 o -1 -1 1 10534.49 11980.20 291.20 o 1 -1 1 24813.82 27979.42 917.37 o 2 -1 1 6594.77 6650.52 229.59 o 3 -1 1 12421.08 12154.63 413.72 o 4 -1 1 551.81 614.13 46.08 o 5 -1 1 76.99 77.92 28.91 o 6 -1 1 94.25 121.33 37.72 o 7 -1 1 150.71 124.62 45.28 o 8 -1 1 335.74 234.92 57.02 o 9 -1 1 131.88 106.65 59.33 o -9 0 1 3.51 -35.05 52.75 o -8 0 1 95.48 118.74 32.91 o -7 0 1 1034.38 1061.27 39.85 o -6 0 1 1618.81 1516.15 50.39 o -5 0 1 1991.19 1862.78 49.63 o -4 0 1 7890.07 8292.82 175.83 o -3 0 1 10572.98 10947.91 227.72 o -2 0 1 6921.20 7533.88 156.54 o -1 0 1 27914.52 31280.90 633.24 o 0 0 1 1965.47 -1.15 0.77 o 1 0 1 2282.45 2526.60 89.57 o 2 0 1 208.23 354.23 49.32 o 3 0 1 73.67 91.00 19.84 o 4 0 1 4037.28 5103.23 254.72 o 5 0 1 1360.60 1335.21 52.89 o 6 0 1 1805.54 1479.98 59.15 o 7 0 1 427.01 441.29 56.13 o 8 0 1 602.98 708.51 73.92 o 9 0 1 289.33 233.77 61.11 o -9 1 1 207.39 318.45 70.18 o -8 1 1 324.82 322.19 62.62 o -7 1 1 1603.35 1514.16 198.05 o -6 1 1 1176.94 1008.10 93.22 o -5 1 1 845.48 801.84 29.43 o -4 1 1 925.23 1055.51 55.95 o -3 1 1 606.00 678.59 27.01 o -2 1 1 478.10 450.02 51.71 o -1 1 1 3582.50 4059.71 102.52 o 0 1 1 16978.66 19836.41 405.46 o 1 1 1 14394.01 16683.81 628.36 o 2 1 1 13936.01 15207.20 606.61 o 3 1 1 14994.92 15231.41 312.90 o 4 1 1 12746.49 12810.20 266.87 o 5 1 1 7927.41 7645.96 164.94 o 6 1 1 566.70 481.37 50.35 o 7 1 1 2330.65 2439.11 86.05 o 8 1 1 333.38 501.74 52.75 o 9 1 1 11.88 89.40 50.70 o -8 2 1 12.25 1.16 45.63 o -7 2 1 44.00 49.46 43.59 o -6 2 1 2.88 -4.10 18.27 o -5 2 1 93.27 89.21 19.35 o -4 2 1 3349.87 3825.09 107.85 o -3 2 1 2762.39 2541.89 73.52 o -2 2 1 6720.94 6614.03 167.92 o -1 2 1 2144.28 2080.97 56.32 o 0 2 1 7164.62 8470.66 207.74 o 1 2 1 27105.96 30244.01 748.28 o 2 2 1 6678.92 7171.04 149.43 o 3 2 1 1461.98 1417.05 56.62 o 4 2 1 1284.81 1367.46 74.49 o 6 2 1 109.68 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