#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012436.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_2012436_Fobs loop_ _publ_author_name 'Matkovi\'c-\O,N,O')mercury(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m39 _journal_page_last m40 _journal_volume 58 _journal_year 2002 _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 91.050 _cell_angle_gamma 90.000 _cell_length_a 6.9670 _cell_length_b 9.0680 _cell_length_c 16.0070 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file jz1482Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hgbrdpic (P21/n)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 551.37 _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 9278.93 9403.20 84.75 o 4 0 0 3006.79 3155.19 184.14 o 6 0 0 70.73 112.33 58.16 o 8 0 0 2217.42 2273.69 80.24 o 1 1 0 89951.58 96150.94 292.20 o 2 1 0 11.47 29.14 18.55 o 3 1 0 6317.30 6334.25 61.28 o 4 1 0 2143.91 2174.10 96.38 o 5 1 0 1278.51 1291.38 31.47 o 6 1 0 149.30 134.22 48.21 o 7 1 0 3437.11 3288.21 76.34 o 8 1 0 18.14 100.82 59.89 o 9 1 0 968.14 1002.56 41.69 o 0 2 0 110493.33 99540.26 3472.07 o 2 2 0 5995.34 5991.39 52.80 o 3 2 0 9550.03 9694.02 116.85 o 4 2 0 1713.02 1675.52 36.08 o 5 2 0 2295.88 2299.98 62.49 o 6 2 0 256.45 318.32 44.49 o 7 2 0 216.15 221.86 37.25 o 8 2 0 2617.23 2653.34 85.61 o 9 2 0 94.01 63.74 93.93 o 1 3 0 53855.34 51074.12 286.72 o 2 3 0 40.69 73.43 16.63 o 3 3 0 3708.31 3695.93 55.23 o 4 3 0 14339.57 14494.74 114.67 o 5 3 0 584.18 594.06 23.54 o 6 3 0 1208.18 1204.13 31.78 o 7 3 0 2024.12 1998.81 68.58 o 8 3 0 427.10 442.38 43.62 o 9 3 0 541.17 556.71 55.96 o 0 4 0 58799.72 54890.13 322.05 o 2 4 0 13441.53 13956.59 107.00 o 3 4 0 9890.23 9847.78 94.34 o 4 4 0 2182.20 2141.03 71.68 o 5 4 0 3774.31 3900.91 77.51 o 6 4 0 156.01 120.44 67.03 o 7 4 0 1128.73 1181.08 38.96 o 8 4 0 788.44 827.40 42.15 o 9 4 0 336.23 318.27 96.92 o 1 5 0 12296.61 12142.97 217.86 o 2 5 0 747.08 733.71 36.22 o 3 5 0 2729.30 2853.54 119.25 o 4 5 0 20903.04 20891.62 221.95 o 5 5 0 76.52 -24.73 79.81 o 6 5 0 1783.24 1798.04 42.30 o 7 5 0 563.67 587.72 42.43 o 8 5 0 596.70 609.39 45.69 o 9 5 0 264.48 278.89 97.52 o 0 6 0 2630.09 2579.94 107.46 o 1 6 0 327.04 375.02 30.11 o 2 6 0 4274.41 4133.62 113.91 o 3 6 0 15094.54 15105.18 200.07 o 4 6 0 106.42 125.82 67.97 o 5 6 0 7327.64 7358.07 161.53 o 6 6 0 141.24 86.02 90.20 o 7 6 0 1092.45 1065.39 65.21 o 8 6 0 137.56 1.59 235.99 o 1 7 0 616.34 681.02 39.11 o 2 7 0 2082.87 2019.50 70.50 o 3 7 0 1099.80 1114.85 44.14 o 4 7 0 12425.24 12230.45 520.18 o 5 7 0 2.57 149.23 90.11 o 6 7 0 2434.58 2322.37 110.44 o 7 7 0 15.62 -20.70 113.88 o 8 7 0 457.49 521.28 143.39 o 0 8 0 2608.90 2625.59 129.56 o 1 8 0 1124.67 1142.34 47.44 o 2 8 0 806.58 866.76 43.60 o 3 8 0 5816.82 5536.80 158.50 o 4 8 0 445.51 490.54 45.19 o 5 8 0 4482.46 4503.26 138.29 o 6 8 0 93.88 131.29 109.33 o 7 8 0 805.27 870.48 67.72 o 1 9 0 116.04 287.72 87.62 o 2 9 0 2466.09 2413.15 110.46 o 3 9 0 38.87 -59.52 86.82 o 4 9 0 5359.04 5485.00 160.91 o 5 9 0 46.86 140.51 106.95 o 6 9 0 1679.99 1775.29 78.40 o 0 10 0 1364.72 1339.42 86.63 o 1 10 0 503.98 367.30 67.60 o 2 10 0 6.11 -52.06 94.69 o 3 10 0 3295.61 3152.17 109.45 o 4 10 0 5.87 183.54 97.58 o 5 10 0 2254.32 2118.43 75.72 o 6 10 0 0.40 45.77 164.93 o 1 11 0 1332.39 1347.47 116.52 o 2 11 0 1470.59 1433.93 72.26 o 3 11 0 57.64 10.95 83.92 o 4 11 0 1532.70 1551.25 56.74 o 0 12 0 2705.49 2802.44 162.49 o 1 12 0 121.14 108.93 79.90 o 2 12 0 403.89 540.27 63.45 o 3 12 0 799.12 836.11 46.35 o -9 0 1 146.39 -82.35 142.58 o -7 0 1 9425.50 8909.74 238.10 o -5 0 1 8015.89 7671.79 175.37 o -3 0 1 16010.66 15985.88 190.98 o 1 0 1 8615.12 9500.58 87.96 o 3 0 1 12901.80 13378.84 177.11 o 5 0 1 34071.38 34217.59 395.65 o 7 0 1 2327.65 2028.16 103.15 o 9 0 1 0.66 90.82 149.16 o -9 1 1 5.59 -12.62 100.83 o -8 1 1 2446.21 2425.41 83.64 o -7 1 1 85.69 140.60 93.41 o -6 1 1 11315.17 10843.25 169.80 o -5 1 1 2.71 7.64 51.12 o -4 1 1 10824.79 10440.42 208.35 o -3 1 1 743.32 696.17 26.10 o -2 1 1 25803.31 26638.11 534.37 o 1 1 1 3115.11 3466.43 64.64 o 2 1 1 22102.94 23282.11 546.89 o 3 1 1 1057.48 1112.15 35.30 o 4 1 1 21001.80 20574.80 888.73 o 5 1 1 475.24 487.10 29.20 o 6 1 1 17878.13 17373.91 658.44 o 7 1 1 1.43 115.25 125.17 o 8 1 1 39.46 1.83 92.32 o 9 1 1 113.80 104.76 107.95 o -9 2 1 205.44 142.32 90.47 o -8 2 1 13.57 116.37 150.58 o -7 2 1 5932.78 6047.24 127.69 o -6 2 1 779.86 755.31 36.44 o -5 2 1 8062.19 7955.24 241.74 o -4 2 1 2083.39 2062.27 76.80 o -3 2 1 32147.80 32189.99 489.17 o -2 2 1 3566.01 3623.21 58.08 o -1 2 1 3837.47 4164.27 72.64 o 0 2 1 2350.59 2604.49 91.19 o 1 2 1 54176.60 55010.81 589.46 o 2 2 1 8943.21 9430.65 95.49 o 3 2 1 15008.89 15218.87 174.57 o 4 2 1 1404.45 1288.64 45.93 o 5 2 1 23818.34 23358.43 227.09 o 6 2 1 19.29 55.67 110.81 o 7 2 1 2325.01 2237.35 79.91 o 8 2 1 359.52 393.93 68.47 o 9 2 1 19.52 -69.29 110.67 o -9 3 1 157.74 152.47 64.01 o -8 3 1 1302.02 1278.06 50.77 o -7 3 1 500.87 421.09 113.89 o -6 3 1 7203.88 7183.67 125.21 o -5 3 1 5.79 -5.96 47.52 o -4 3 1 6575.56 6521.32 150.27 o -3 3 1 18505.54 18361.26 163.33 o -2 3 1 11697.00 11811.19 99.27 o -1 3 1 3403.43 3563.23 54.32 o 0 3 1 6212.23 6231.23 94.85 o 1 3 1 30671.47 31466.74 770.79 o 2 3 1 11401.72 11784.67 100.57 o 3 3 1 1614.50 1709.90 44.50 o 4 3 1 16148.35 16281.36 139.29 o 5 3 1 1199.81 1179.85 33.38 o 6 3 1 8324.71 8276.94 131.44 o 7 3 1 236.07 170.15 47.84 o 8 3 1 125.09 174.37 54.05 o 9 3 1 304.62 237.16 90.17 o -9 4 1 131.12 176.10 87.71 o -8 4 1 149.08 275.87 103.29 o -7 4 1 1986.93 2063.33 93.07 o -6 4 1 1866.38 1881.61 54.55 o -5 4 1 5169.38 5161.57 116.69 o -4 4 1 9173.48 9383.27 169.19 o -3 4 1 7706.54 7676.68 97.90 o -2 4 1 20331.88 20818.76 146.71 o -1 4 1 875.68 868.93 53.25 o 0 4 1 18700.34 17647.05 282.84 o 1 4 1 6570.28 6736.95 296.65 o 2 4 1 45056.73 46852.94 340.31 o 3 4 1 9695.74 10265.71 110.53 o 4 4 1 2290.30 2360.59 62.60 o 5 4 1 7182.35 7483.46 115.24 o 6 4 1 336.42 356.03 38.45 o 7 4 1 1268.56 1287.70 45.63 o 8 4 1 350.85 417.59 83.56 o 9 4 1 0.92 -56.10 106.67 o -9 5 1 295.83 414.29 114.21 o -8 5 1 387.03 491.65 75.05 o -7 5 1 765.15 772.60 44.73 o -6 5 1 2078.27 2120.78 71.58 o -5 5 1 14.13 131.60 54.90 o -4 5 1 5419.80 5618.70 103.99 o -3 5 1 17570.14 17531.35 155.78 o -2 5 1 3492.77 3444.67 72.32 o -1 5 1 6882.67 6993.78 216.84 o 0 5 1 615.44 547.91 27.42 o 1 5 1 31091.52 32973.77 1449.04 o 2 5 1 5581.82 5527.62 92.95 o 3 5 1 2777.23 2881.00 74.97 o 4 5 1 6003.09 6165.92 105.12 o 5 5 1 1199.45 1210.40 65.46 o 6 5 1 2121.22 2167.35 76.70 o 7 5 1 568.33 556.22 44.05 o 8 5 1 123.28 149.06 92.54 o -8 6 1 264.24 -2.61 233.88 o -7 6 1 384.68 242.36 122.44 o -6 6 1 711.10 753.60 52.75 o -5 6 1 2344.05 2348.17 159.21 o -4 6 1 3080.46 2996.78 105.79 o -3 6 1 927.70 902.24 46.14 o -2 6 1 11361.50 10783.65 152.69 o -1 6 1 48.11 45.19 69.17 o 0 6 1 11311.97 11105.86 170.86 o 1 6 1 523.75 662.24 38.43 o 2 6 1 13847.87 13850.37 184.75 o 3 6 1 4474.01 4578.35 136.66 o 4 6 1 516.37 544.77 39.27 o 5 6 1 1546.83 1669.33 54.50 o 6 6 1 540.83 471.26 47.25 o 7 6 1 375.46 470.81 68.86 o 8 6 1 950.66 1014.65 70.87 o -8 7 1 3.05 -114.54 142.21 o -7 7 1 357.34 121.17 122.26 o -6 7 1 139.11 147.85 107.86 o -5 7 1 13.26 41.54 79.72 o -4 7 1 1312.60 1373.98 68.74 o -3 7 1 13179.63 12538.85 181.70 o -2 7 1 14.28 43.90 61.90 o -1 7 1 9357.81 9354.76 370.95 o 0 7 1 19.75 96.23 74.50 o 1 7 1 26554.91 28233.79 301.56 o 2 7 1 1704.46 1643.03 69.70 o 3 7 1 2111.72 2072.78 143.42 o 4 7 1 963.84 980.12 52.66 o 5 7 1 487.77 531.33 48.58 o 6 7 1 7.19 50.91 150.10 o 7 7 1 662.84 538.28 178.14 o 8 7 1 90.05 -23.79 212.46 o -7 8 1 23.74 134.47 120.78 o -6 8 1 147.41 229.09 102.27 o -5 8 1 117.55 304.93 86.16 o -4 8 1 3032.76 2939.62 98.23 o -3 8 1 436.86 429.63 51.06 o -2 8 1 12684.49 12101.77 191.40 o -1 8 1 0.51 67.87 71.04 o 0 8 1 14755.86 14560.16 228.49 o 1 8 1 260.28 252.26 87.78 o 2 8 1 11861.07 12170.60 231.80 o 3 8 1 438.10 508.91 45.26 o 4 8 1 6.24 6.08 89.00 o 5 8 1 87.52 -89.93 197.64 o 6 8 1 362.21 389.78 117.80 o 7 8 1 21.80 29.89 123.62 o -6 9 1 63.35 143.32 266.57 o -5 9 1 52.57 187.04 94.73 o -4 9 1 108.62 112.87 158.58 o -3 9 1 4789.44 4892.89 354.99 o -2 9 1 554.13 501.61 45.75 o -1 9 1 7062.63 6866.14 382.51 o 0 9 1 590.72 659.98 75.54 o 1 9 1 8331.58 8409.76 197.33 o 2 9 1 11.22 -40.64 109.87 o 3 9 1 1141.04 1189.21 124.04 o 4 9 1 40.82 124.67 101.81 o 5 9 1 141.95 -89.48 140.23 o 6 9 1 91.13 -14.81 134.91 o -6 10 1 41.00 -120.60 120.60 o -5 10 1 70.13 -138.34 138.34 o -4 10 1 623.93 518.77 55.91 o -3 10 1 418.36 305.40 102.39 o -2 10 1 3323.49 3197.84 106.27 o -1 10 1 51.73 181.58 91.39 o 0 10 1 5305.81 5654.89 278.43 o 1 10 1 606.08 698.29 53.58 o 2 10 1 2383.32 2696.15 90.59 o 3 10 1 71.81 23.26 101.11 o 4 10 1 19.02 96.83 101.02 o 5 10 1 277.45 285.04 124.45 o 6 10 1 309.04 264.44 158.56 o -4 11 1 166.51 142.11 114.96 o -3 11 1 1223.81 1096.80 93.44 o -2 11 1 206.66 47.38 180.47 o -1 11 1 3577.98 3725.64 170.79 o 0 11 1 29.56 235.17 100.62 o 1 11 1 2670.04 2682.59 97.03 o 2 11 1 197.85 237.56 106.95 o 3 11 1 709.18 811.74 58.91 o 4 11 1 358.12 384.52 117.30 o -3 12 1 308.62 164.18 120.28 o -2 12 1 1485.39 1500.75 86.86 o -1 12 1 27.31 -12.82 113.99 o 0 12 1 2331.67 2485.39 81.38 o 1 12 1 226.42 204.88 115.04 o 2 12 1 540.04 345.74 123.04 o 3 12 1 420.69 441.10 77.79 o -8 0 2 664.11 646.69 69.19 o -6 0 2 653.97 675.92 48.48 o -4 0 2 147.79 131.30 27.77 o -2 0 2 304013.56 313890.88 1256.82 o 2 0 2 5791.78 5635.66 96.69 o 4 0 2 2749.90 2557.06 112.67 o 6 0 2 5306.52 5032.50 188.22 o 8 0 2 1922.37 1863.30 104.07 o -9 1 2 981.08 1011.50 58.22 o -8 1 2 23.55 17.88 87.95 o -7 1 2 64.61 -31.03 76.09 o -6 1 2 624.74 527.89 34.68 o -5 1 2 742.65 686.17 30.29 o -4 1 2 389.47 394.46 23.09 o -3 1 2 33755.39 33650.84 280.37 o -2 1 2 4636.46 5018.67 96.06 o -1 1 2 113494.02 116756.33 1152.33 o 1 1 2 8674.82 9333.71 134.51 o 2 1 2 3425.47 3611.85 59.10 o 3 1 2 18117.14 18421.10 626.97 o 4 1 2 903.42 1004.46 94.40 o 5 1 2 4668.02 4456.46 218.43 o 6 1 2 268.83 253.57 42.91 o 7 1 2 4609.63 4618.91 313.75 o 8 1 2 16.85 -49.15 118.81 o 9 1 2 882.80 857.18 61.81 o -9 2 2 42.45 132.60 102.72 o -8 2 2 654.02 694.52 50.52 o -7 2 2 433.16 466.55 140.01 o -6 2 2 404.74 407.33 50.83 o -5 2 2 3715.43 3717.44 99.17 o -4 2 2 530.92 529.68 24.75 o -3 2 2 20.05 51.20 35.76 o -2 2 2 63586.33 64048.61 676.56 o -1 2 2 4464.46 4847.81 101.08 o 0 2 2 32954.39 30809.25 536.32 o 1 2 2 12028.69 12267.55 308.44 o 2 2 2 3863.75 3613.70 63.76 o 3 2 2 9687.21 10109.12 115.45 o 4 2 2 442.96 428.80 30.36 o 5 2 2 415.40 423.79 30.67 o 6 2 2 7142.05 7150.01 607.13 o 7 2 2 847.57 867.42 49.42 o 8 2 2 1849.07 1863.02 114.89 o 9 2 2 5.00 89.40 107.28 o -9 3 2 587.85 692.18 125.90 o -8 3 2 160.26 84.06 97.14 o -7 3 2 44.17 -63.94 85.07 o -6 3 2 4095.67 3874.03 124.80 o -5 3 2 290.04 317.56 31.41 o -4 3 2 3538.04 3429.95 87.84 o -3 3 2 21196.96 21603.56 403.94 o -2 3 2 50.13 71.99 20.57 o -1 3 2 60846.97 59696.55 289.24 o 0 3 2 4228.61 4319.56 102.36 o 1 3 2 10775.63 10507.31 123.92 o 2 3 2 14944.29 15067.33 604.20 o 3 3 2 9531.31 10217.49 400.11 o 4 3 2 6412.73 6463.33 115.50 o 5 3 2 2558.70 2680.06 85.13 o 6 3 2 1349.24 1350.11 50.75 o 7 3 2 2654.61 2887.03 125.06 o 8 3 2 330.37 238.94 103.58 o 9 3 2 634.29 699.38 66.23 o -9 4 2 257.80 310.04 88.71 o -8 4 2 332.97 315.81 112.94 o -7 4 2 1065.18 1005.39 92.50 o -6 4 2 229.94 336.40 39.16 o -5 4 2 5220.58 4914.89 122.03 o -4 4 2 2663.38 2668.73 93.54 o -3 4 2 1272.53 1360.95 48.56 o -2 4 2 35735.79 35467.72 313.45 o -1 4 2 795.50 717.74 25.47 o 0 4 2 29129.55 28356.64 440.68 o 1 4 2 9196.06 8853.57 361.54 o 2 4 2 6994.51 7032.80 168.86 o 3 4 2 10350.65 10163.95 139.43 o 4 4 2 348.55 341.26 62.12 o 5 4 2 2246.33 2294.18 130.25 o 6 4 2 1849.22 1803.75 126.44 o 7 4 2 2897.09 3055.07 239.07 o 8 4 2 949.52 1009.01 181.69 o 9 4 2 149.06 110.40 126.47 o -8 5 2 252.82 359.72 69.66 o -7 5 2 18.30 33.30 97.68 o -6 5 2 5858.80 5753.96 162.27 o -5 5 2 567.02 532.93 42.60 o -4 5 2 4844.26 4582.47 117.95 o -3 5 2 5551.89 5640.50 115.97 o -2 5 2 180.35 160.24 48.96 o -1 5 2 13325.54 12647.62 565.12 o 0 5 2 538.76 549.15 73.90 o 1 5 2 6370.23 5742.79 188.58 o 2 5 2 30001.64 28803.20 985.63 o 3 5 2 946.81 973.32 37.11 o 4 5 2 8994.16 9156.12 156.53 o 5 5 2 693.21 685.90 40.54 o 6 5 2 2647.58 2708.21 92.43 o 7 5 2 700.81 794.97 57.94 o 8 5 2 248.77 385.34 83.06 o -8 6 2 57.05 -161.87 199.99 o -7 6 2 1754.45 2080.20 111.12 o -6 6 2 17.44 97.40 140.22 o -5 6 2 7994.72 8272.78 248.36 o -4 6 2 1524.96 1580.76 76.75 o -3 6 2 1680.29 1572.52 67.82 o -2 6 2 2373.23 2386.49 117.79 o -1 6 2 672.16 706.57 40.48 o 0 6 2 4916.34 4736.46 166.60 o 1 6 2 12643.84 12811.12 275.91 o 2 6 2 1542.86 1753.36 85.71 o 3 6 2 20942.05 21048.13 363.37 o 4 6 2 58.70 99.29 101.64 o 5 6 2 2963.07 3257.96 166.79 o 6 6 2 310.44 274.83 136.00 o 7 6 2 1917.23 2045.00 98.88 o 8 6 2 315.43 276.24 186.36 o -8 7 2 429.02 428.26 211.30 o -7 7 2 4.50 -150.57 150.57 o -6 7 2 4940.01 4975.80 226.28 o -5 7 2 241.98 355.77 61.18 o -4 7 2 4246.47 3883.06 178.67 o -3 7 2 283.61 299.78 48.47 o -2 7 2 95.37 233.40 78.11 o -1 7 2 447.58 530.43 49.89 o 0 7 2 151.92 120.94 96.47 o 1 7 2 3507.93 3799.51 189.98 o 2 7 2 13891.62 14657.15 298.01 o 3 7 2 3.06 59.76 102.58 o 4 7 2 8145.24 8507.33 273.88 o 5 7 2 1.15 94.11 127.52 o 6 7 2 2410.46 2782.02 138.94 o 7 7 2 148.35 -83.76 173.64 o 8 7 2 143.95 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