#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181282 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236034.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_2236034_Fobs loop_ _publ_author_name 'Tadjarodi, Azadeh' 'Bijanzad, Keyvan' 'Notash, Behrouz' _publ_section_title ; Bis(2-amino-3-methylpyridine-\kN^1^)dichloridomercury(II) ; _journal_coeditor_code XU5594 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1099 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.555 _cell_angle_gamma 90.000 _cell_length_a 16.4953 _cell_length_b 6.6320 _cell_length_c 16.2731 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file xu5594Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KHC16H in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.45 _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, -y, -z' 'x, -y, 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 119333.52 118154.41 819.48 o 3 0 0 90.22 160.90 98.82 o 4 0 0 24505.95 21810.19 201.74 o 5 0 0 149.97 101.27 92.29 o 6 0 0 96150.15 87882.84 355.40 o 7 0 0 20.77 55.50 57.95 o 8 0 0 73671.80 67506.39 269.93 o 9 0 0 9.44 26.93 82.43 o 10 0 0 13161.54 11216.15 106.03 o 11 0 0 160.45 200.03 87.36 o 12 0 0 8719.76 7484.76 115.43 o 13 0 0 152.12 194.30 87.35 o 14 0 0 16156.57 14251.76 114.96 o 15 0 0 4.30 16.32 93.86 o 16 0 0 4887.15 4265.95 111.85 o 17 0 0 1.61 64.48 102.84 o 0 1 0 274.85 180.08 103.14 o 1 1 0 1441.59 1416.60 81.63 o 2 1 0 112.96 152.53 58.46 o 3 1 0 415.88 459.69 60.37 o 4 1 0 2822.12 3368.51 100.59 o 5 1 0 694.95 779.96 55.24 o 6 1 0 8161.83 8855.03 89.13 o 7 1 0 808.49 851.31 50.81 o 8 1 0 4338.40 4483.08 64.28 o 9 1 0 582.58 688.23 86.64 o 10 1 0 91.79 61.58 49.62 o 11 1 0 124.65 178.00 60.85 o 12 1 0 631.00 586.62 92.34 o 13 1 0 93.40 117.09 62.72 o 14 1 0 1508.12 1365.12 56.44 o 15 1 0 162.22 122.25 55.97 o 16 1 0 206.04 217.11 69.85 o 17 1 0 49.89 71.47 58.58 o 0 2 0 23217.20 18295.53 182.53 o 1 2 0 1616.41 1434.01 61.88 o 2 2 0 67514.33 66015.93 1896.93 o 3 2 0 207.34 214.43 51.66 o 4 2 0 61051.90 67293.68 873.01 o 5 2 0 652.64 715.07 44.54 o 6 2 0 24862.15 26831.40 163.84 o 7 2 0 1891.04 2068.94 64.11 o 8 2 0 13845.75 14799.67 193.98 o 9 2 0 434.21 546.06 63.24 o 10 2 0 23394.69 24468.17 730.02 o 11 2 0 375.37 470.03 84.95 o 12 2 0 15427.90 15681.78 139.43 o 13 2 0 628.24 581.76 93.96 o 14 2 0 2599.23 2172.47 184.03 o 15 2 0 332.48 217.03 68.68 o 16 2 0 2621.29 2248.00 303.60 o 17 2 0 51.33 103.58 73.24 o 0 3 0 6611.47 5378.74 106.10 o 1 3 0 806.08 520.57 85.94 o 2 3 0 6763.25 6209.99 71.32 o 3 3 0 5448.32 5447.63 61.97 o 4 3 0 16655.04 16428.10 524.20 o 5 3 0 4544.59 4693.92 144.69 o 6 3 0 8785.84 10023.56 366.66 o 7 3 0 1878.99 2042.89 162.36 o 8 3 0 2064.13 2382.35 113.17 o 9 3 0 1219.54 1159.37 54.31 o 10 3 0 3041.09 3357.40 71.42 o 11 3 0 2331.30 2568.59 79.11 o 12 3 0 3357.03 3512.45 57.48 o 13 3 0 1030.84 1019.03 150.85 o 14 3 0 1246.35 1641.34 103.86 o 15 3 0 292.32 440.11 102.07 o 16 3 0 377.22 625.51 131.07 o 0 4 0 13629.67 11127.51 121.00 o 1 4 0 4390.45 3601.04 244.04 o 2 4 0 7010.56 6156.03 87.29 o 3 4 0 4770.39 4271.53 83.86 o 4 4 0 4539.52 4516.11 62.44 o 5 4 0 3307.93 3370.59 58.27 o 6 4 0 7522.62 7985.88 73.39 o 7 4 0 635.03 710.31 52.28 o 8 4 0 5737.31 6203.33 299.74 o 9 4 0 1714.57 1904.31 87.21 o 10 4 0 1728.94 1776.86 76.56 o 11 4 0 1645.08 1897.64 118.28 o 12 4 0 1424.88 1425.60 174.26 o 13 4 0 493.47 662.14 69.58 o 14 4 0 2202.38 2146.55 133.49 o 15 4 0 207.05 298.40 53.97 o 0 5 0 10609.01 8689.49 92.71 o 1 5 0 1870.33 1657.91 91.38 o 2 5 0 7258.06 6246.56 591.52 o 3 5 0 383.76 336.58 129.47 o 4 5 0 4813.65 4634.56 100.57 o 5 5 0 958.04 896.08 67.46 o 6 5 0 5644.88 5642.17 247.14 o 7 5 0 930.90 859.00 72.77 o 8 5 0 4650.39 4936.98 113.17 o 9 5 0 283.32 328.55 66.39 o 10 5 0 2084.13 2247.80 72.68 o 11 5 0 49.86 43.35 85.70 o 12 5 0 1172.92 1290.84 61.60 o 13 5 0 422.58 709.88 110.66 o 14 5 0 1089.79 1178.15 64.49 o 0 6 0 844.51 739.80 65.40 o 1 6 0 5686.77 4860.30 71.71 o 2 6 0 1186.87 1095.53 168.91 o 3 6 0 667.21 581.64 60.47 o 4 6 0 1295.44 1094.86 217.61 o 5 6 0 1138.69 1231.62 68.70 o 6 6 0 522.99 705.80 93.94 o 7 6 0 4603.73 4555.96 185.88 o 8 6 0 163.64 118.88 67.53 o 9 6 0 1604.45 1910.57 60.63 o 10 6 0 249.12 382.27 58.15 o 11 6 0 617.28 735.42 122.54 o 12 6 0 274.46 281.21 61.63 o 0 7 0 1048.46 958.19 95.66 o 1 7 0 61.33 0.00 47.29 o 2 7 0 899.41 837.52 119.74 o 3 7 0 55.80 91.51 52.83 o 4 7 0 906.83 1033.33 178.18 o 5 7 0 52.79 123.35 66.57 o 6 7 0 1056.42 1135.27 254.65 o 7 7 0 101.93 181.42 73.47 o 8 7 0 852.89 1189.84 108.69 o 9 7 0 35.34 168.14 74.27 o 0 8 0 17.92 0.00 73.46 o 1 8 0 776.57 661.78 84.98 o 2 8 0 13.36 0.00 71.42 o 3 8 0 1444.54 1492.10 76.01 o -18 1 1 6.58 73.56 74.14 o -17 1 1 3556.13 3209.67 285.15 o -16 1 1 2.36 10.08 68.65 o -15 1 1 7285.42 6248.28 665.90 o -14 1 1 6.57 81.29 68.97 o -13 1 1 12667.28 11519.55 1013.40 o -12 1 1 67.77 86.15 48.77 o -11 1 1 13762.41 11845.20 2015.25 o -10 1 1 8.95 61.21 84.88 o -9 1 1 27572.85 28259.37 181.95 o -8 1 1 397.92 443.66 43.32 o -7 1 1 50259.67 52892.00 586.81 o -6 1 1 47.83 102.38 60.32 o -5 1 1 38824.15 41738.43 192.01 o -4 1 1 3336.50 3792.34 85.21 o -3 1 1 39539.84 42889.08 244.06 o -2 1 1 806.86 888.21 110.10 o -1 1 1 89664.69 73188.45 4949.79 o 0 1 1 24.91 17.71 49.35 o 1 1 1 82064.72 91739.06 1899.75 o 2 1 1 1.28 42.20 50.50 o 3 1 1 30118.35 33992.16 603.74 o 4 1 1 1965.98 2122.56 63.11 o 5 1 1 45536.73 48632.05 748.38 o 6 1 1 245.00 251.59 41.59 o 7 1 1 38113.25 38602.02 386.42 o 8 1 1 17.11 120.80 60.40 o 9 1 1 18425.58 15982.13 2023.78 o 10 1 1 67.84 20.57 96.73 o 11 1 1 12025.65 10468.89 1291.91 o 12 1 1 426.04 384.77 116.40 o 13 1 1 9884.30 8816.05 490.44 o 14 1 1 180.68 39.31 61.64 o 15 1 1 5828.40 5052.58 236.42 o 16 1 1 48.77 280.64 192.63 o 17 1 1 2927.14 2698.25 80.84 o -17 2 1 294.73 258.90 59.06 o -16 2 1 42.50 76.25 69.25 o -15 2 1 1691.47 1719.30 169.01 o -14 2 1 18.73 0.00 78.35 o -13 2 1 2146.90 2448.36 100.79 o -12 2 1 1132.82 1221.25 93.25 o -11 2 1 1720.44 1839.24 56.76 o -10 2 1 2336.87 2457.24 146.87 o -9 2 1 4398.34 4900.72 139.85 o -8 2 1 569.29 510.25 61.72 o -7 2 1 14218.44 16140.38 103.72 o -6 2 1 3519.08 3872.58 72.69 o -5 2 1 6912.40 7583.55 353.59 o -4 2 1 6529.48 6829.31 351.13 o -3 2 1 2273.68 2254.63 72.60 o -2 2 1 3950.71 3763.70 81.20 o -1 2 1 20961.39 16484.41 204.20 o 0 2 1 1056.37 936.15 59.26 o 1 2 1 11190.12 10802.07 355.46 o 2 2 1 3750.14 3865.91 78.36 o 3 2 1 5129.76 5595.12 68.06 o 4 2 1 2425.80 2507.98 59.75 o 5 2 1 10365.66 11881.43 101.27 o 6 2 1 737.71 752.59 59.86 o 7 2 1 11522.36 12707.55 108.55 o 8 2 1 1412.37 1395.82 46.90 o 9 2 1 2583.03 2769.02 72.25 o 10 2 1 873.56 835.79 54.15 o 11 2 1 2370.68 2567.04 137.35 o 12 2 1 543.64 365.19 91.50 o 13 2 1 3581.42 3281.94 518.20 o 14 2 1 279.68 448.99 67.25 o 15 2 1 885.66 904.04 111.56 o 16 2 1 258.19 272.29 58.75 o -16 3 1 551.49 669.81 104.56 o -15 3 1 2744.14 2810.76 106.56 o -14 3 1 196.66 287.56 68.41 o -13 3 1 3917.95 4098.88 76.99 o -12 3 1 267.81 262.42 53.32 o -11 3 1 11044.28 11677.46 92.26 o -10 3 1 1029.79 1191.23 54.28 o -9 3 1 13998.60 14668.94 245.26 o -8 3 1 679.87 714.46 52.89 o -7 3 1 13677.07 14773.68 561.16 o -6 3 1 37.90 66.93 58.29 o -5 3 1 21432.30 22264.19 737.11 o -4 3 1 871.42 767.71 49.45 o -3 3 1 27742.09 25595.67 1114.34 o -2 3 1 752.17 612.91 85.92 o -1 3 1 15174.85 11657.98 229.01 o 0 3 1 1179.00 1113.01 66.39 o 1 3 1 11346.10 9740.49 223.01 o 2 3 1 4547.76 4630.00 59.75 o 3 3 1 37881.01 38866.18 1371.85 o 4 3 1 7708.81 8345.24 103.50 o 5 3 1 22711.51 24550.08 574.21 o 6 3 1 1674.33 1944.05 64.33 o 7 3 1 8469.89 8484.75 82.43 o 8 3 1 224.96 241.82 51.72 o 9 3 1 11506.94 11956.19 103.20 o 10 3 1 1834.63 2005.67 69.21 o 11 3 1 12607.95 13744.23 163.25 o 12 3 1 905.62 974.20 67.60 o 13 3 1 4602.04 4552.91 189.97 o 14 3 1 153.95 324.09 99.60 o 15 3 1 1908.45 1522.17 482.92 o -15 4 1 435.58 516.63 60.94 o -14 4 1 710.58 837.32 139.31 o -13 4 1 2050.34 2428.91 284.16 o -12 4 1 611.22 661.34 56.61 o -11 4 1 3901.28 4326.72 117.94 o -10 4 1 301.85 263.04 63.23 o -9 4 1 2481.41 2757.21 172.24 o -8 4 1 1520.22 1593.81 57.63 o -7 4 1 2929.25 3057.56 85.84 o -6 4 1 2315.70 2351.92 139.90 o -5 4 1 10562.66 10436.78 486.26 o -4 4 1 575.06 544.35 62.12 o -3 4 1 12860.93 11957.30 107.94 o -2 4 1 264.70 197.78 47.12 o -1 4 1 7754.08 6385.09 369.54 o 0 4 1 5248.27 4118.11 189.97 o 1 4 1 11521.29 10628.13 120.28 o 2 4 1 3735.77 3512.55 125.68 o 3 4 1 12408.19 11939.50 218.80 o 4 4 1 1159.49 1101.75 51.84 o 5 4 1 6880.60 7063.27 169.97 o 6 4 1 2479.14 2606.35 52.22 o 7 4 1 2753.56 3128.21 78.80 o 8 4 1 1090.58 1147.63 65.93 o 9 4 1 3577.36 3886.65 61.97 o 10 4 1 222.78 433.54 114.31 o 11 4 1 2687.88 3107.58 116.02 o 12 4 1 383.94 420.91 108.62 o 13 4 1 831.27 907.55 109.92 o 14 4 1 495.22 573.37 72.48 o -14 5 1 994.02 1243.22 73.97 o -13 5 1 607.39 620.53 82.92 o -12 5 1 898.86 874.93 71.66 o -11 5 1 365.86 410.32 56.35 o -10 5 1 798.12 913.76 57.57 o -9 5 1 1862.32 2001.89 224.78 o -8 5 1 2971.38 3372.76 193.67 o -7 5 1 3373.81 3386.68 180.72 o -6 5 1 4793.17 4624.15 93.52 o -5 5 1 1585.30 1698.24 94.16 o -4 5 1 2411.90 1871.96 279.32 o -3 5 1 2094.51 1763.64 200.04 o -2 5 1 4087.78 3452.84 359.44 o -1 5 1 5035.82 4072.24 59.28 o 0 5 1 7619.12 6236.73 147.29 o 1 5 1 3741.34 3042.05 355.47 o 2 5 1 4892.65 4961.78 100.62 o 3 5 1 1442.49 1412.17 85.14 o 4 5 1 2538.75 2606.17 77.94 o 5 5 1 1969.11 2019.22 173.71 o 6 5 1 3000.60 3377.82 69.35 o 7 5 1 2028.91 2124.50 151.97 o 8 5 1 2909.75 3157.73 95.58 o 9 5 1 751.36 739.31 55.92 o 10 5 1 1300.33 1324.41 94.06 o 11 5 1 434.66 401.50 49.08 o 12 5 1 857.77 997.71 89.08 o 13 5 1 862.16 951.53 67.42 o -12 6 1 61.12 188.25 140.39 o -11 6 1 574.78 709.07 60.74 o -10 6 1 142.85 172.46 121.63 o -9 6 1 2003.00 2288.85 189.96 o -8 6 1 147.94 222.87 97.15 o -7 6 1 1653.52 1934.02 71.21 o -6 6 1 314.98 251.95 54.30 o -5 6 1 580.45 530.19 62.68 o -4 6 1 553.99 560.22 50.98 o -3 6 1 2143.43 1733.15 262.21 o -2 6 1 394.53 317.27 50.45 o -1 6 1 4527.12 3800.98 60.12 o 0 6 1 508.41 529.67 50.46 o 1 6 1 2191.41 1998.02 55.33 o 2 6 1 958.61 854.99 123.05 o 3 6 1 1557.22 1241.90 92.49 o 4 6 1 466.49 440.28 65.35 o 5 6 1 3269.71 3657.58 103.42 o 6 6 1 42.20 206.49 79.17 o 7 6 1 2769.02 2901.87 62.97 o 8 6 1 33.41 42.11 75.91 o 9 6 1 1119.76 1344.84 159.43 o 10 6 1 75.42 130.02 59.71 o 11 6 1 726.03 775.89 59.64 o -9 7 1 45.03 83.25 105.29 o -8 7 1 1153.68 1155.17 286.56 o -7 7 1 4.08 15.34 95.49 o -6 7 1 1338.93 1357.50 227.37 o -5 7 1 5.74 217.81 85.29 o -4 7 1 1370.41 1412.42 350.09 o -3 7 1 82.29 94.66 152.23 o -2 7 1 1988.24 1686.94 58.55 o -1 7 1 9.92 9.91 52.69 o 0 7 1 1936.06 1863.71 69.17 o 1 7 1 6.48 45.49 57.13 o 2 7 1 1193.20 941.53 49.69 o 3 7 1 180.40 68.65 126.54 o 4 7 1 1540.30 1546.53 276.95 o 5 7 1 180.77 136.42 55.92 o 6 7 1 2202.67 2206.99 108.10 o 7 7 1 2.74 0.00 105.28 o 8 7 1 1390.00 1606.22 106.32 o -4 8 1 0.78 0.00 73.27 o -3 8 1 360.01 374.67 112.69 o -2 8 1 17.88 0.00 138.34 o -1 8 1 330.88 237.90 74.18 o 0 8 1 37.62 1.31 108.55 o 1 8 1 348.21 343.84 85.74 o 2 8 1 0.82 0.00 130.59 o 3 8 1 456.94 446.60 81.67 o -18 0 2 3542.43 3116.99 113.23 o -17 0 2 257.93 389.46 98.79 o -16 0 2 9663.93 9114.48 127.68 o -15 0 2 30.10 65.30 93.05 o -14 0 2 13318.29 12810.26 134.63 o -13 0 2 436.44 360.24 89.86 o -12 0 2 13798.62 12493.79 131.07 o -11 0 2 9.61 192.62 84.07 o -10 0 2 21321.07 19379.60 156.55 o -9 0 2 485.10 615.43 84.18 o -8 0 2 61931.61 53879.71 271.80 o -7 0 2 1237.06 1193.83 68.87 o -6 0 2 54048.80 47670.25 304.52 o -1 0 2 0.09 27.33 77.33 o 0 0 2 72918.20 82040.48 1701.99 o 1 0 2 6488.62 6352.37 93.77 o 2 0 2 83924.77 83267.07 419.80 o 3 0 2 4474.12 4376.78 98.58 o 4 0 2 58574.78 56457.29 279.46 o 5 0 2 330.78 265.58 81.72 o 6 0 2 71631.38 66668.98 266.99 o 7 0 2 469.25 483.00 85.00 o 8 0 2 22115.55 19554.32 130.99 o 9 0 2 2.10 0.00 81.62 o 10 0 2 12535.08 10898.55 121.51 o 11 0 2 93.34 126.53 87.35 o 12 0 2 13879.74 11626.89 102.96 o 13 0 2 2.19 0.00 93.04 o 14 0 2 10059.74 8831.55 97.90 o 15 0 2 351.25 436.88 99.63 o 16 0 2 3358.85 2851.20 112.37 o -18 1 2 29.06 77.09 58.28 o -17 1 2 204.03 183.14 70.72 o -16 1 2 1081.63 1080.02 152.07 o -15 1 2 6.82 38.05 77.13 o -14 1 2 852.78 993.59 152.04 o -13 1 2 5.44 82.08 49.43 o -12 1 2 87.50 69.79 84.90 o -11 1 2 1972.89 2111.99 95.11 o -10 1 2 2545.81 2724.58 95.28 o -9 1 2 3290.28 3457.65 102.13 o -8 1 2 7953.67 8956.97 275.54 o -7 1 2 66.37 87.07 61.47 o -6 1 2 505.79 591.92 63.04 o -5 1 2 4223.48 4959.25 126.54 o -4 1 2 5957.21 7017.70 154.34 o -3 1 2 18269.51 19481.50 262.56 o -2 1 2 18570.23 14872.63 159.08 o -1 1 2 1699.52 1630.82 70.39 o 0 1 2 20599.81 22797.52 166.30 o 1 1 2 2504.15 2974.32 86.54 o 2 1 2 7085.31 8248.52 99.89 o 3 1 2 233.58 325.20 47.38 o 4 1 2 161.41 174.52 51.48 o 5 1 2 3229.17 3359.92 131.66 o 6 1 2 8516.56 9475.50 145.33 o 7 1 2 25.15 57.95 59.45 o 8 1 2 2066.11 1834.05 255.56 o 9 1 2 61.58 170.06 46.96 o 10 1 2 367.24 311.92 51.79 o 11 1 2 424.61 465.51 108.64 o 12 1 2 1015.18 1068.12 86.67 o 13 1 2 397.80 352.32 53.03 o 14 1 2 1042.97 948.78 204.80 o 15 1 2 31.50 215.88 69.83 o 16 1 2 33.85 104.84 58.89 o -18 2 2 3116.14 3144.11 261.54 o -17 2 2 498.53 598.04 60.82 o -16 2 2 4327.31 3956.82 434.73 o -15 2 2 223.97 312.33 55.64 o -14 2 2 7964.30 7863.07 122.50 o -13 2 2 24.67 0.00 65.30 o -12 2 2 14279.27 14515.89 139.36 o -11 2 2 843.02 922.00 63.01 o -10 2 2 17284.78 17796.63 178.26 o -9 2 2 1805.13 2034.25 66.68 o -8 2 2 16497.94 18788.89 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