#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217675.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_2217675_Fobs loop_ _publ_author_name 'Kim, Young-Inn' 'Lee, You-Soon' 'Seo, Hoe-Joo' 'Nam, Ki-Sun' 'Kang, Sung Kwon' _publ_section_title ; [Bis(2-pyridylmethyl)amine]dichloridomercury(II) ; _journal_coeditor_code TK2241 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m358 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.462 _cell_angle_gamma 90.000 _cell_length_a 8.4083 _cell_length_b 12.8278 _cell_length_c 13.3457 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file tk2241Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (DPA)HgCl2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2364.18 2603.98 35.19 o 4 0 0 33985.35 33306.04 369.61 o 6 0 0 606.45 601.89 39.17 o 8 0 0 2960.81 3119.06 76.56 o 10 0 0 16.31 39.82 41.73 o 1 1 0 4938.94 5373.49 47.97 o 2 1 0 46057.86 47464.64 469.46 o 3 1 0 318.31 310.44 13.47 o 4 1 0 236.63 297.21 10.87 o 5 1 0 1087.00 1046.09 20.06 o 6 1 0 9289.50 9083.17 89.37 o 7 1 0 8.32 -17.90 17.90 o 8 1 0 585.19 582.24 29.30 o 9 1 0 243.11 329.67 29.81 o 10 1 0 204.12 250.49 40.06 o 11 1 0 7.76 11.01 64.29 o 0 2 0 55060.58 58949.16 1114.50 o 1 2 0 18822.44 19240.93 258.30 o 2 2 0 14473.95 14943.28 119.18 o 3 2 0 4743.51 4760.69 39.54 o 4 2 0 37914.43 38262.00 258.33 o 5 2 0 1413.92 1357.49 20.42 o 6 2 0 2.13 -4.84 17.16 o 7 2 0 2114.12 2080.96 46.31 o 8 2 0 1105.70 1138.60 36.39 o 9 2 0 21.90 8.56 23.99 o 10 2 0 15.33 45.64 37.10 o 11 2 0 48.70 67.23 44.01 o 1 3 0 28935.61 30051.52 328.18 o 2 3 0 9497.88 9517.92 86.68 o 3 3 0 9023.79 9023.28 68.10 o 4 3 0 1564.51 1505.65 28.56 o 5 3 0 9936.20 9668.16 76.85 o 6 3 0 1607.41 1595.22 32.77 o 7 3 0 1139.86 1177.25 37.14 o 8 3 0 11.06 -15.99 23.64 o 9 3 0 673.91 722.95 44.79 o 10 3 0 42.07 41.88 37.65 o 11 3 0 13.89 36.62 42.56 o 0 4 0 70.83 42.23 13.16 o 1 4 0 10266.54 10570.33 109.08 o 2 4 0 2941.05 3222.12 38.45 o 3 4 0 20711.59 20928.54 168.99 o 4 4 0 477.55 506.82 16.25 o 5 4 0 3227.69 3350.50 40.16 o 6 4 0 137.33 139.19 17.80 o 7 4 0 1673.71 1652.13 42.41 o 8 4 0 355.14 282.14 29.25 o 9 4 0 52.12 39.81 33.94 o 10 4 0 0.32 18.39 37.88 o 1 5 0 25435.57 25790.18 250.37 o 2 5 0 484.31 515.49 18.07 o 3 5 0 25995.28 26607.67 212.74 o 4 5 0 18.88 23.31 11.79 o 5 5 0 8538.85 8441.31 77.18 o 6 5 0 2034.64 2038.79 38.34 o 7 5 0 2268.37 2270.81 55.46 o 8 5 0 98.23 157.32 33.67 o 9 5 0 562.07 702.79 97.80 o 10 5 0 2.59 -53.48 55.61 o 0 6 0 17513.57 17638.46 252.87 o 1 6 0 11598.12 11963.73 112.65 o 2 6 0 1237.87 1265.35 25.78 o 3 6 0 6225.00 6071.85 67.97 o 4 6 0 2633.81 2657.98 41.55 o 5 6 0 671.39 741.32 22.22 o 6 6 0 435.82 446.55 25.23 o 7 6 0 873.06 901.36 38.63 o 8 6 0 206.49 232.77 105.23 o 9 6 0 188.02 128.47 54.06 o 10 6 0 5.58 24.60 59.79 o 1 7 0 4829.07 4840.34 79.16 o 2 7 0 14540.83 14453.12 137.02 o 3 7 0 7984.92 7908.80 85.31 o 4 7 0 67.72 114.33 16.81 o 5 7 0 1669.06 1616.50 35.87 o 6 7 0 2477.61 2591.94 54.92 o 7 7 0 980.06 1015.91 65.93 o 8 7 0 167.57 192.51 106.28 o 9 7 0 144.45 263.21 61.45 o 10 7 0 117.01 258.11 67.16 o 0 8 0 18768.21 18410.64 271.99 o 1 8 0 219.64 247.71 19.07 o 2 8 0 1.60 4.16 12.88 o 3 8 0 336.96 355.33 19.30 o 4 8 0 8111.03 7803.70 88.58 o 5 8 0 776.34 695.79 27.17 o 6 8 0 248.99 287.85 80.65 o 7 8 0 1.91 -14.09 42.65 o 8 8 0 729.24 773.82 185.40 o 9 8 0 34.93 22.29 55.59 o 1 9 0 93.26 83.49 17.61 o 2 9 0 9603.98 9269.00 98.93 o 3 9 0 105.57 129.92 17.96 o 4 9 0 361.02 407.06 32.81 o 5 9 0 76.45 57.65 20.88 o 6 9 0 1332.01 1366.21 54.70 o 7 9 0 120.17 96.87 47.26 o 8 9 0 19.19 -37.84 78.13 o 9 9 0 14.37 -6.88 58.10 o 0 10 0 6196.52 5943.03 119.00 o 1 10 0 438.87 464.42 26.76 o 2 10 0 2.45 1.41 17.63 o 3 10 0 2667.77 2628.81 61.95 o 4 10 0 5217.12 5115.86 71.11 o 5 10 0 5.94 -17.38 22.42 o 6 10 0 0.57 -12.24 31.12 o 7 10 0 115.23 211.03 116.42 o 8 10 0 442.28 403.74 67.52 o 9 10 0 0.12 22.50 62.09 o 1 11 0 842.86 868.91 34.02 o 2 11 0 1940.68 1732.10 45.45 o 3 11 0 760.04 789.37 34.83 o 4 11 0 17.95 20.48 29.91 o 5 11 0 755.88 809.36 43.96 o 6 11 0 296.90 261.34 39.18 o 7 11 0 28.18 111.87 66.01 o 8 11 0 0.17 30.62 56.16 o 0 12 0 1923.50 1754.89 67.54 o 1 12 0 2425.68 2416.00 54.83 o 2 12 0 133.23 110.97 24.41 o 3 12 0 1468.80 1508.18 46.91 o 4 12 0 417.63 376.77 36.49 o 5 12 0 167.20 176.23 76.89 o 6 12 0 15.76 18.78 45.16 o 7 12 0 283.23 359.29 92.54 o 1 13 0 1436.50 1383.30 46.49 o 2 13 0 19.99 20.14 24.33 o 3 13 0 797.05 825.89 38.80 o 4 13 0 63.87 28.38 31.82 o 5 13 0 404.04 431.95 74.98 o 6 13 0 3.66 3.10 48.56 o 7 13 0 68.09 -7.55 80.30 o 0 14 0 5.59 15.10 43.55 o 1 14 0 453.98 445.30 35.50 o 2 14 0 2.04 -17.07 26.00 o 3 14 0 473.66 494.36 54.29 o 4 14 0 5.38 -32.33 32.33 o 5 14 0 253.09 285.42 54.62 o 6 14 0 80.35 79.92 53.30 o 1 15 0 381.24 389.71 36.26 o 2 15 0 231.26 256.37 34.27 o 3 15 0 130.75 101.33 38.09 o 4 15 0 26.86 70.35 37.68 o 5 15 0 108.95 84.87 82.03 o 0 16 0 185.11 241.87 52.83 o 1 16 0 55.30 25.94 32.37 o 2 16 0 7.75 -43.03 43.03 o 3 16 0 11.00 -39.99 44.80 o 1 17 0 13.28 70.15 75.59 o -11 0 1 29.96 191.77 96.01 o -9 0 1 1224.11 1343.97 58.36 o -7 0 1 2348.07 2276.37 61.12 o -5 0 1 31455.75 31770.52 310.83 o -3 0 1 1128.31 1070.50 28.86 o -1 0 1 120083.76 120726.63 3050.27 o 1 0 1 952.41 1006.22 18.37 o 3 0 1 25513.78 25776.06 248.10 o 5 0 1 453.65 513.48 35.44 o 7 0 1 5032.81 5094.38 92.98 o 9 0 1 2.19 -3.42 36.50 o 11 0 1 124.32 156.77 52.60 o -11 1 1 172.37 298.05 69.11 o -10 1 1 59.61 49.25 43.79 o -9 1 1 22.30 -1.28 24.46 o -8 1 1 39.92 15.89 21.48 o -7 1 1 4961.55 5051.92 85.29 o -6 1 1 1961.36 2014.13 29.14 o -5 1 1 25.28 43.49 10.27 o -4 1 1 2163.10 2209.83 27.47 o -3 1 1 28164.06 28139.26 204.13 o -2 1 1 211.64 212.63 10.09 o -1 1 1 288.74 261.41 12.47 o 0 1 1 8872.47 9513.53 92.42 o 1 1 1 66363.58 68890.20 651.97 o 2 1 1 8736.68 9192.70 75.60 o 3 1 1 3655.86 3604.76 40.77 o 4 1 1 571.18 520.37 16.20 o 5 1 1 12198.27 11817.13 106.22 o 6 1 1 811.33 837.26 28.93 o 7 1 1 881.57 806.03 32.50 o 8 1 1 326.79 337.85 26.04 o 9 1 1 404.19 472.90 31.55 o 10 1 1 0.42 -8.57 27.72 o 11 1 1 20.08 -2.20 47.47 o -11 2 1 21.48 88.57 63.85 o -10 2 1 60.46 93.46 36.82 o -9 2 1 654.21 722.12 52.99 o -8 2 1 241.06 223.67 22.49 o -7 2 1 461.84 485.65 27.90 o -6 2 1 987.63 993.43 23.22 o -5 2 1 15554.90 15242.40 121.84 o -4 2 1 3847.99 3833.04 39.68 o -3 2 1 1857.60 1709.63 25.42 o -2 2 1 20936.56 21660.45 231.35 o -1 2 1 57025.77 60043.59 655.13 o 0 2 1 16793.73 17828.54 196.58 o 1 2 1 267.06 235.51 11.41 o 2 2 1 82798.15 85384.39 647.16 o 3 2 1 23240.93 23873.65 177.75 o 4 2 1 3051.44 3118.98 29.58 o 5 2 1 364.64 408.26 16.23 o 6 2 1 2855.10 2751.43 64.90 o 7 2 1 1963.37 2009.35 45.96 o 8 2 1 261.96 214.65 27.40 o 9 2 1 7.68 -24.36 24.36 o 10 2 1 114.23 117.72 29.82 o 11 2 1 65.32 55.64 43.84 o -11 3 1 12.82 -33.61 49.65 o -10 3 1 390.82 443.66 48.88 o -9 3 1 3.69 -19.96 31.36 o -8 3 1 378.36 425.83 48.71 o -7 3 1 1082.33 1125.23 36.26 o -6 3 1 7515.87 7346.94 90.95 o -5 3 1 423.52 428.42 14.12 o -4 3 1 13862.93 14184.85 104.59 o -3 3 1 13220.84 13649.18 105.40 o -2 3 1 20948.40 21448.65 268.07 o -1 3 1 13578.30 14665.21 144.91 o 0 3 1 15058.92 14830.14 167.41 o 1 3 1 22824.20 24271.24 231.34 o 2 3 1 23296.88 24129.92 189.77 o 3 3 1 204.52 208.33 8.92 o 4 3 1 11668.80 11557.77 99.11 o 5 3 1 5163.53 5226.37 51.30 o 6 3 1 4635.43 4614.38 56.68 o 7 3 1 31.85 50.82 22.07 o 8 3 1 1375.25 1400.41 44.10 o 9 3 1 307.05 319.22 33.65 o 10 3 1 18.68 71.19 38.86 o 11 3 1 0.52 13.70 46.54 o -10 4 1 107.78 98.19 48.41 o -9 4 1 103.05 89.50 40.98 o -8 4 1 934.83 1022.59 53.00 o -7 4 1 63.24 64.99 27.33 o -6 4 1 1843.41 1853.41 36.06 o -5 4 1 76.75 72.55 11.17 o -4 4 1 11625.82 11835.22 96.12 o -3 4 1 153.18 145.34 13.02 o -2 4 1 25400.07 25796.89 203.60 o -1 4 1 4254.00 4614.93 72.83 o 0 4 1 21601.49 21756.71 210.51 o 1 4 1 3055.37 3186.59 42.12 o 2 4 1 34793.26 35113.75 273.25 o 3 4 1 2032.64 2117.27 26.22 o 4 4 1 1800.63 1819.95 25.74 o 5 4 1 11.04 5.43 9.90 o 6 4 1 6267.43 6192.98 70.81 o 7 4 1 42.31 19.38 22.04 o 8 4 1 420.81 440.12 32.01 o 9 4 1 45.03 22.01 29.26 o 10 4 1 280.19 281.62 44.79 o -10 5 1 349.40 362.07 52.93 o -9 5 1 13.70 14.39 41.04 o -8 5 1 684.59 732.39 49.00 o -7 5 1 271.93 256.66 41.07 o -6 5 1 4977.93 5045.86 68.72 o -5 5 1 333.54 345.71 15.47 o -4 5 1 5362.39 5439.71 52.83 o -3 5 1 68.13 64.39 9.69 o -2 5 1 27685.08 28265.11 276.42 o -1 5 1 3476.46 3659.17 48.48 o 0 5 1 17203.73 17460.98 174.35 o 1 5 1 6667.07 6426.57 65.38 o 2 5 1 32710.38 33967.75 291.69 o 3 5 1 167.50 201.17 22.41 o 4 5 1 9038.81 8810.05 76.99 o 5 5 1 162.18 192.41 14.45 o 6 5 1 2159.44 2211.60 45.35 o 7 5 1 148.28 138.17 24.82 o 8 5 1 927.60 952.48 46.98 o 9 5 1 6.92 -30.13 33.99 o 10 5 1 116.06 111.54 49.82 o -10 6 1 45.12 56.70 60.01 o -9 6 1 90.33 207.15 56.84 o -8 6 1 476.70 584.55 72.19 o -7 6 1 381.34 417.31 56.95 o -6 6 1 2006.54 2049.98 49.22 o -5 6 1 2511.31 2603.90 39.20 o -4 6 1 5833.57 5743.57 61.70 o -3 6 1 156.69 167.11 11.96 o -2 6 1 14163.94 14075.26 131.67 o -1 6 1 11363.27 11497.41 123.39 o 0 6 1 5960.31 6015.04 72.61 o 1 6 1 444.10 472.03 15.86 o 2 6 1 7104.68 7097.78 84.12 o 3 6 1 2249.16 2178.73 35.17 o 4 6 1 4468.17 4512.97 65.33 o 5 6 1 70.88 82.44 14.07 o 6 6 1 2162.22 2156.55 40.92 o 7 6 1 302.90 327.65 28.63 o 8 6 1 188.49 183.44 80.68 o 9 6 1 44.22 27.15 53.29 o 10 6 1 190.71 217.24 66.97 o -10 7 1 71.05 83.09 60.46 o -9 7 1 99.49 181.79 57.14 o -8 7 1 177.37 221.16 54.48 o -7 7 1 1134.11 1279.10 70.69 o -6 7 1 631.13 648.88 39.03 o -5 7 1 21.38 51.17 16.31 o -4 7 1 598.56 645.82 23.52 o -3 7 1 10446.66 10116.94 115.91 o -2 7 1 11455.43 11539.21 113.28 o -1 7 1 3.90 -7.85 9.64 o 0 7 1 2217.00 2252.97 46.49 o 1 7 1 13871.01 13964.54 131.52 o 2 7 1 7521.50 7569.05 80.55 o 3 7 1 136.26 166.89 19.13 o 4 7 1 2270.55 2169.04 38.94 o 5 7 1 5348.31 5229.66 67.30 o 6 7 1 1149.45 1153.38 39.41 o 7 7 1 283.28 260.97 40.82 o 8 7 1 10.48 -16.00 47.41 o 9 7 1 217.63 188.97 59.33 o 10 7 1 52.11 2.47 61.76 o -9 8 1 377.63 481.84 75.90 o -8 8 1 5.28 1.86 47.83 o -7 8 1 77.96 74.71 32.59 o -6 8 1 631.59 593.46 40.73 o -5 8 1 4857.58 4801.34 75.59 o -4 8 1 20.16 5.56 15.72 o -3 8 1 809.66 833.05 26.02 o -2 8 1 1217.05 1187.24 32.28 o -1 8 1 20714.54 20293.41 185.28 o 0 8 1 272.35 289.99 33.28 o 1 8 1 0.27 -10.74 10.74 o 2 8 1 272.28 301.64 17.46 o 3 8 1 9603.53 9334.86 111.92 o 4 8 1 1105.38 1126.14 38.35 o 5 8 1 426.08 464.99 25.34 o 6 8 1 284.83 251.60 30.47 o 7 8 1 1105.89 1178.80 94.83 o 8 8 1 93.95 12.85 50.17 o 9 8 1 3.59 -56.44 56.44 o -9 9 1 20.52 16.98 59.36 o -8 9 1 7.58 -48.87 50.34 o -7 9 1 1093.49 1150.35 55.60 o -6 9 1 7.18 8.93 30.21 o -5 9 1 16.08 -19.59 20.90 o -4 9 1 126.35 118.17 25.63 o -3 9 1 8287.23 8238.43 92.68 o -2 9 1 34.17 44.18 17.98 o -1 9 1 458.62 463.85 35.56 o 0 9 1 25.26 22.38 16.38 o 1 9 1 8777.81 8667.87 112.65 o 2 9 1 268.38 267.73 22.90 o 3 9 1 356.03 374.11 21.22 o 4 9 1 500.95 486.13 24.30 o 5 9 1 4704.21 4731.42 67.73 o 6 9 1 100.40 66.23 25.82 o 7 9 1 56.32 73.61 46.94 o 8 9 1 25.34 5.78 51.43 o 9 9 1 289.43 375.30 68.85 o -9 10 1 231.82 235.67 66.04 o -8 10 1 112.34 182.90 59.20 o -7 10 1 4.52 26.25 37.16 o -6 10 1 15.26 -31.00 31.00 o -5 10 1 2435.01 2410.73 60.87 o -4 10 1 1807.73 1772.34 46.67 o -3 10 1 64.18 51.57 20.28 o -2 10 1 679.77 737.13 30.88 o -1 10 1 8400.60 8244.62 106.16 o 0 10 1 602.15 585.01 27.73 o 1 10 1 6.61 3.36 18.02 o 2 10 1 344.38 356.90 29.69 o 3 10 1 7428.18 7233.22 86.45 o 4 10 1 37.56 49.55 16.27 o 5 10 1 7.47 -3.90 23.71 o 6 10 1 126.10 138.94 34.21 o 7 10 1 645.96 723.79 64.60 o 8 10 1 4.66 -53.19 53.19 o 9 10 1 0.07 -61.93 61.93 o -8 11 1 24.45 41.34 58.40 o -7 11 1 300.96 306.73 46.04 o -6 11 1 353.74 376.54 41.72 o -5 11 1 7.18 37.61 27.35 o -4 11 1 139.75 163.12 29.70 o -3 11 1 1718.12 1572.69 44.89 o -2 11 1 1213.46 1185.62 38.80 o -1 11 1 416.26 384.33 27.76 o 0 11 1 1211.02 1275.06 47.91 o 1 11 1 4635.65 4169.80 70.06 o 2 11 1 671.51 663.16 33.86 o 3 11 1 1.13 18.21 20.15 o 4 11 1 1127.19 1084.28 39.82 o 5 11 1 740.83 768.60 38.38 o 6 11 1 3.93 -12.77 33.97 o 7 11 1 0.06 11.22 53.14 o 8 11 1 108.98 223.07 65.77 o -7 12 1 0.79 -10.74 70.09 o -6 12 1 81.95 33.79 45.53 o -5 12 1 315.51 310.14 49.96 o -4 12 1 1143.27 1150.88 51.23 o -3 12 1 30.83 47.02 27.68 o -2 12 1 1217.42 1197.01 47.63 o -1 12 1 782.29 758.84 63.31 o 0 12 1 1261.23 1330.41 43.42 o 1 12 1 181.64 177.22 25.66 o 2 12 1 889.73 908.35 53.41 o 3 12 1 615.62 618.05 51.02 o 4 12 1 413.47 433.42 32.39 o 5 12 1 109.93 81.19 42.81 o 6 12 1 308.46 329.18 53.45 o 7 12 1 134.18 150.82 83.88 o -7 13 1 0.89 64.02 70.52 o -6 13 1 369.60 373.41 59.39 o -5 13 1 94.88 56.13 59.70 o -4 13 1 280.45 294.05 38.42 o -3 13 1 104.64 54.18 31.44 o -2 13 1 1261.38 1426.19 47.49 o -1 13 1 19.49 -16.85 23.12 o 0 13 1 1154.66 1167.13 47.41 o 1 13 1 11.23 -0.88 24.18 o 2 13 1 835.81 926.01 39.93 o 3 13 1 33.58 29.80 25.74 o 4 13 1 537.46 635.38 38.07 o 5 13 1 17.06 9.36 53.32 o 6 13 1 91.17 57.48 79.12 o 7 13 1 31.43 19.92 82.89 o -6 14 1 121.87 72.33 54.65 o -5 14 1 0.66 36.60 48.54 o -4 14 1 292.99 281.84 49.55 o -3 14 1 1.83 -17.73 43.66 o -2 14 1 360.89 364.68 40.57 o -1 14 1 130.24 215.51 32.82 o 0 14 1 526.43 526.66 45.16 o 1 14 1 68.35 71.73 27.67 o 2 14 1 679.15 598.89 38.72 o 3 14 1 62.10 101.40 29.76 o 4 14 1 319.53 342.38 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