#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219667.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_2219667_Fobs loop_ _publ_author_name 'Huang, Li-hua' 'Wu, Jie' _publ_section_title ; Bis(\m-N,N'-di-3-pyridyl-2,6-pyridine-2,6-dicarboxamide-\k^2^N:N')bis[dibromidomercury(II)] N,N-dimethylformamide disolvate ; _journal_coeditor_code NG2488 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1263 _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 92.270 _cell_angle_beta 105.824 _cell_angle_gamma 104.071 _cell_length_a 7.7609 _cell_length_b 12.2671 _cell_length_c 13.2958 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ng2488Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 225.46 _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 2 0 0 4878.94 4616.08 45.82 o 3 0 0 29618.90 28578.26 275.41 o 4 0 0 12151.60 12115.63 146.89 o 5 0 0 2331.91 2314.29 72.86 o 6 0 0 1817.22 1734.86 52.56 o 7 0 0 1574.70 1731.41 130.91 o 8 0 0 265.85 334.03 50.79 o 9 0 0 0.28 51.49 23.70 o -9 1 0 10.90 151.27 64.53 o -8 1 0 41.31 17.98 16.80 o -7 1 0 53.61 50.89 25.34 o -6 1 0 687.64 683.19 43.54 o -5 1 0 99.21 130.75 22.32 o -4 1 0 2794.72 2869.66 51.55 o -3 1 0 3186.55 3096.00 36.98 o -2 1 0 409.78 435.77 12.32 o 1 1 0 24214.80 22936.86 178.55 o 2 1 0 286.00 265.89 9.91 o 3 1 0 9579.90 9691.80 92.92 o 4 1 0 5299.30 5216.14 118.46 o 5 1 0 840.78 787.47 42.33 o 6 1 0 178.14 184.28 28.84 o 7 1 0 863.79 839.46 100.48 o 8 1 0 34.94 85.73 25.19 o 9 1 0 19.64 41.65 41.29 o -9 2 0 57.71 46.21 52.50 o -8 2 0 139.46 114.95 53.78 o -7 2 0 556.07 567.38 65.62 o -6 2 0 127.18 132.97 23.58 o -5 2 0 3486.35 3567.26 80.00 o -4 2 0 1381.15 1301.94 37.90 o -3 2 0 83.45 91.98 11.30 o -2 2 0 21432.87 21228.45 160.40 o 0 2 0 3248.54 3119.16 28.42 o 1 2 0 13570.30 13005.67 100.62 o 2 2 0 19001.36 18952.64 132.89 o 3 2 0 4646.56 4597.48 50.94 o 4 2 0 713.75 710.81 42.48 o 5 2 0 3569.69 3651.83 85.27 o 6 2 0 1374.14 1440.90 70.76 o 7 2 0 16.69 36.49 17.73 o 8 2 0 283.09 281.34 56.45 o -9 3 0 0.23 25.80 44.26 o -8 3 0 23.46 39.96 35.87 o -7 3 0 95.26 107.40 29.55 o -6 3 0 122.42 181.18 45.05 o -5 3 0 693.78 706.35 41.05 o -4 3 0 556.55 526.68 30.93 o -3 3 0 1385.30 1402.98 24.39 o -2 3 0 9.08 22.96 7.00 o -1 3 0 210.87 243.42 9.56 o 0 3 0 19858.29 19136.17 226.55 o 1 3 0 969.72 992.09 17.77 o 2 3 0 1361.63 1272.08 21.13 o 3 3 0 718.33 731.51 35.08 o 4 3 0 105.09 135.95 23.26 o 5 3 0 529.58 543.30 54.47 o 6 3 0 278.80 244.38 42.57 o 7 3 0 123.25 89.31 27.71 o 8 3 0 153.51 114.17 51.66 o -9 4 0 341.46 308.08 109.73 o -8 4 0 129.69 139.70 32.00 o -7 4 0 652.29 735.77 80.51 o -6 4 0 5148.40 5562.07 114.46 o -5 4 0 3289.20 3178.33 93.95 o -4 4 0 86.98 78.75 17.87 o -3 4 0 16844.01 16727.50 183.47 o -2 4 0 21776.82 20757.63 175.60 o -1 4 0 11502.76 11523.42 105.52 o 0 4 0 14563.85 14510.32 102.54 o 1 4 0 29401.56 28692.09 310.91 o 2 4 0 15908.59 16505.58 174.48 o 3 4 0 583.63 566.49 52.40 o 4 4 0 3754.39 3730.15 67.40 o 5 4 0 3335.10 3549.75 115.15 o 6 4 0 73.26 61.31 18.29 o 7 4 0 161.16 121.41 25.06 o 8 4 0 228.63 167.20 54.57 o -9 5 0 172.64 308.12 75.20 o -8 5 0 3.88 18.32 29.85 o -7 5 0 673.51 744.09 52.37 o -6 5 0 3740.74 3665.38 85.80 o -5 5 0 4865.40 5066.12 149.05 o -4 5 0 332.14 346.05 22.52 o -3 5 0 9610.92 9362.56 122.65 o -2 5 0 16694.54 16610.36 133.08 o -1 5 0 9047.82 8970.22 84.89 o 0 5 0 5614.06 5574.15 57.79 o 1 5 0 15325.03 15084.83 232.61 o 2 5 0 10930.31 11111.53 161.64 o 3 5 0 0.81 29.21 14.99 o 4 5 0 2543.11 2604.44 84.76 o 5 5 0 1475.30 1596.42 51.98 o 6 5 0 306.89 346.46 52.71 o 7 5 0 242.71 247.67 62.66 o 8 5 0 251.85 138.33 47.39 o -9 6 0 89.11 119.91 43.52 o -8 6 0 161.84 101.49 52.21 o -7 6 0 193.14 166.79 43.91 o -6 6 0 35.49 39.81 22.14 o -5 6 0 1574.70 1587.22 47.21 o -4 6 0 4814.53 4842.50 126.89 o -3 6 0 191.71 172.32 22.60 o -2 6 0 4152.48 4132.91 68.96 o -1 6 0 8348.02 8338.88 80.02 o 0 6 0 10423.54 10872.54 111.01 o 1 6 0 41.65 18.78 7.45 o 2 6 0 7044.00 7093.72 101.64 o 3 6 0 4524.44 4575.28 118.84 o 4 6 0 11.81 17.33 20.23 o 5 6 0 153.53 192.96 38.92 o 6 6 0 760.28 748.06 67.19 o 7 6 0 235.64 188.71 54.08 o -9 7 0 10.88 39.58 27.55 o -8 7 0 226.86 121.40 64.40 o -7 7 0 388.44 420.60 89.56 o -6 7 0 14.10 43.04 29.75 o -5 7 0 1018.63 1076.61 59.68 o -4 7 0 1534.22 1462.08 57.76 o -3 7 0 1835.29 1882.66 68.46 o -2 7 0 4213.61 4366.55 102.48 o -1 7 0 4179.04 4092.38 82.27 o 0 7 0 8112.30 8040.04 97.86 o 1 7 0 427.25 473.86 22.53 o 2 7 0 1907.33 1761.79 125.58 o 3 7 0 8408.63 8721.13 164.47 o 4 7 0 577.79 619.79 68.17 o 5 7 0 255.44 272.87 57.83 o 6 7 0 749.58 833.73 82.28 o 7 7 0 136.57 138.59 48.04 o -9 8 0 227.72 240.46 77.64 o -8 8 0 348.97 182.45 74.12 o -7 8 0 30.15 26.36 17.93 o -6 8 0 515.58 528.34 53.48 o -5 8 0 2127.06 2314.64 184.42 o -4 8 0 611.97 610.20 55.69 o -3 8 0 576.04 633.45 37.72 o -2 8 0 661.83 655.36 61.39 o -1 8 0 1982.60 1842.02 74.70 o 0 8 0 556.60 551.10 41.47 o 1 8 0 68.58 57.14 21.56 o 2 8 0 565.83 586.66 52.20 o 3 8 0 9.35 3.76 14.56 o 4 8 0 167.75 179.96 30.81 o 5 8 0 6.80 25.48 18.10 o 6 8 0 48.44 97.17 32.50 o -9 9 0 265.57 210.36 86.76 o -8 9 0 600.04 510.43 115.87 o -7 9 0 332.35 327.00 63.70 o -6 9 0 324.64 419.63 64.39 o -5 9 0 3362.27 3580.34 108.98 o -4 9 0 4126.33 4303.35 95.37 o -3 9 0 53.60 64.62 21.83 o -2 9 0 6647.86 7000.44 134.43 o -1 9 0 7317.52 7370.53 149.45 o 0 9 0 1308.15 1260.92 45.12 o 1 9 0 1535.80 1387.77 133.33 o 2 9 0 4751.74 4763.27 119.41 o 3 9 0 1969.14 1946.51 89.85 o 4 9 0 48.84 65.78 18.92 o 5 9 0 278.40 330.98 97.23 o 6 9 0 237.66 243.31 49.04 o -8 10 0 231.71 237.22 62.90 o -7 10 0 599.15 396.04 91.74 o -6 10 0 226.76 190.26 32.87 o -5 10 0 885.75 945.34 68.37 o -4 10 0 2877.75 2886.03 104.97 o -3 10 0 2254.05 2321.27 74.23 o -2 10 0 132.00 139.34 31.19 o -1 10 0 1939.16 2012.18 59.12 o 0 10 0 3275.17 3327.14 92.23 o 1 10 0 304.07 336.05 38.20 o 2 10 0 613.48 524.01 56.88 o 3 10 0 817.19 774.62 51.27 o 4 10 0 225.99 291.30 65.33 o 5 10 0 20.03 53.36 27.39 o -8 11 0 64.16 22.60 34.48 o -7 11 0 505.32 376.12 86.56 o -6 11 0 677.40 787.13 84.83 o -5 11 0 41.92 47.62 21.61 o -4 11 0 1878.43 1915.65 55.15 o -3 11 0 4553.73 4653.74 120.77 o -2 11 0 459.37 559.60 35.65 o -1 11 0 844.70 1044.46 134.53 o 0 11 0 5324.58 5598.47 123.30 o 1 11 0 3887.43 3896.59 143.83 o 2 11 0 46.79 56.19 18.03 o 3 11 0 1335.55 1461.94 60.92 o 4 11 0 968.63 899.90 110.02 o -8 12 0 6.73 42.15 20.50 o -7 12 0 21.43 31.42 21.51 o -6 12 0 41.62 42.31 28.35 o -5 12 0 57.25 53.14 23.40 o -4 12 0 0.16 19.69 15.31 o -3 12 0 761.36 773.56 47.18 o -2 12 0 534.45 659.58 77.67 o -1 12 0 27.80 27.16 18.41 o 0 12 0 837.31 851.93 67.00 o 1 12 0 754.84 712.71 64.73 o 2 12 0 120.91 93.04 38.43 o 3 12 0 30.23 28.74 36.08 o 4 12 0 336.02 251.38 85.86 o -7 13 0 313.29 244.91 71.74 o -6 13 0 47.95 46.44 27.03 o -5 13 0 35.21 50.14 27.22 o -4 13 0 379.73 380.40 61.86 o -3 13 0 211.48 193.75 61.17 o -2 13 0 9.30 13.94 15.52 o -1 13 0 1191.51 1210.19 80.31 o 0 13 0 700.73 710.83 65.96 o 1 13 0 5.62 21.20 31.56 o 2 13 0 367.72 345.31 94.93 o 3 13 0 299.11 382.34 63.02 o -6 14 0 418.78 283.53 69.88 o -5 14 0 1.01 27.27 20.02 o -4 14 0 410.00 414.43 90.50 o -3 14 0 687.52 696.50 79.34 o -2 14 0 97.05 73.92 19.54 o -1 14 0 69.86 69.27 49.47 o 0 14 0 684.77 510.21 126.91 o 1 14 0 206.20 111.11 72.02 o 2 14 0 0.66 31.75 34.02 o -5 15 0 366.56 293.72 55.81 o -4 15 0 0.09 32.04 15.63 o -3 15 0 957.18 882.73 91.17 o -2 15 0 1030.90 857.15 98.29 o -1 15 0 361.75 211.95 57.86 o 0 15 0 199.69 140.24 30.20 o 0 -15 1 271.10 238.49 61.43 o 1 -15 1 1322.32 1395.55 121.72 o 2 -15 1 738.11 715.07 56.85 o 3 -15 1 0.50 10.97 22.01 o 4 -15 1 1282.27 1253.32 114.17 o 5 -15 1 1121.69 1152.84 135.55 o -2 -14 1 169.95 122.92 47.39 o -1 -14 1 137.28 96.33 54.96 o 0 -14 1 80.08 38.10 29.19 o 1 -14 1 431.93 383.16 109.36 o 2 -14 1 373.53 329.95 76.15 o 3 -14 1 255.95 246.36 40.07 o 4 -14 1 335.77 314.18 55.14 o 5 -14 1 587.98 579.80 94.07 o 6 -14 1 281.35 222.47 55.64 o -3 -13 1 196.92 150.00 46.38 o -2 -13 1 193.87 123.25 47.42 o -1 -13 1 143.13 130.91 43.65 o 0 -13 1 737.86 726.85 124.04 o 1 -13 1 247.31 288.02 42.91 o 2 -13 1 16.29 24.01 17.61 o 3 -13 1 723.58 827.30 117.07 o 4 -13 1 963.23 1017.11 67.91 o 5 -13 1 106.02 67.72 20.31 o 6 -13 1 396.70 339.77 52.98 o 7 -13 1 112.18 89.75 27.71 o -4 -12 1 56.15 46.86 32.04 o -3 -12 1 358.99 358.91 100.38 o -2 -12 1 258.06 205.42 47.95 o -1 -12 1 9.63 18.34 13.94 o 0 -12 1 497.57 424.94 58.04 o 1 -12 1 1200.73 1275.14 58.08 o 2 -12 1 39.14 77.61 22.82 o 3 -12 1 113.62 137.58 25.84 o 4 -12 1 412.11 377.54 58.01 o 5 -12 1 418.89 373.14 80.04 o 6 -12 1 19.47 28.33 21.59 o 7 -12 1 189.76 180.07 38.80 o -5 -11 1 487.42 525.82 70.53 o -4 -11 1 394.72 217.48 66.06 o -3 -11 1 1.43 25.09 27.22 o -2 -11 1 1736.36 1746.33 77.14 o -1 -11 1 3550.57 3669.75 123.85 o 0 -11 1 865.47 870.45 42.78 o 1 -11 1 2147.33 2241.55 81.43 o 2 -11 1 4267.85 4448.81 154.29 o 3 -11 1 4448.18 4671.24 118.25 o 4 -11 1 2.29 40.48 18.51 o 5 -11 1 678.68 626.11 99.44 o 6 -11 1 1532.66 1559.06 89.89 o 7 -11 1 101.29 59.11 28.30 o 8 -11 1 13.68 32.22 23.89 o -5 -10 1 723.44 799.26 99.31 o -4 -10 1 653.65 513.42 113.52 o -3 -10 1 152.34 110.92 30.43 o -2 -10 1 2158.54 2067.09 94.43 o -1 -10 1 4557.89 4723.36 113.71 o 0 -10 1 2319.24 2368.60 67.54 o 1 -10 1 2187.50 2153.53 81.05 o 2 -10 1 7459.11 7726.17 144.09 o 3 -10 1 4969.01 5173.64 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