#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222596.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_2222596_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Terao, Hiromitsu' 'Fuess, Hartmut' _publ_section_title ; Ethylenediammonium tetrabromidomercurate(II) monohydrate ; _journal_coeditor_code BT5004 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m946 _journal_volume 65 _journal_year 2009 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.380 _cell_angle_gamma 90.000 _cell_length_a 6.4976 _cell_length_b 11.4160 _cell_length_c 8.0161 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file bt5004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GT1 P21/M' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.89 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 24982.60 25150.81 62.77 o 2 0 0 1954.84 1844.87 27.27 o 3 0 0 7578.22 8183.08 98.43 o 4 0 0 1808.99 1735.75 22.04 o 5 0 0 5523.90 5719.68 73.01 o 6 0 0 1781.88 1972.58 55.16 o 7 0 0 8352.63 9204.07 116.48 o 1 1 0 1889.94 2383.71 16.86 o 2 1 0 26842.19 26590.38 135.94 o 3 1 0 6987.96 7107.45 58.19 o 4 1 0 3879.84 3774.19 56.81 o 5 1 0 14993.74 15064.69 80.79 o 6 1 0 6150.79 6452.35 62.62 o 7 1 0 1361.37 1415.78 49.67 o 0 2 0 17996.03 20397.60 57.43 o 1 2 0 19839.66 19100.53 135.01 o 2 2 0 52990.53 48511.23 80.87 o 3 2 0 33542.77 32426.17 167.23 o 4 2 0 500.56 497.71 15.51 o 5 2 0 3167.55 3227.90 40.89 o 6 2 0 14.58 19.28 21.67 o 7 2 0 200.20 213.87 48.51 o 1 3 0 10471.21 11176.77 97.28 o 2 3 0 11239.73 11590.83 143.03 o 3 3 0 17548.26 17137.89 85.92 o 4 3 0 18238.42 17769.32 54.49 o 5 3 0 15859.52 16315.21 165.33 o 6 3 0 290.33 265.45 28.60 o 7 3 0 19.73 32.61 31.71 o 0 4 0 106859.48 98931.08 176.17 o 1 4 0 18073.31 17459.07 201.20 o 2 4 0 8856.84 8628.37 68.75 o 3 4 0 13097.69 12835.04 69.55 o 4 4 0 813.05 819.55 19.84 o 5 4 0 875.33 956.42 29.39 o 6 4 0 688.74 795.93 32.72 o 7 4 0 3958.40 4378.85 172.66 o 1 5 0 12771.27 12666.71 65.82 o 2 5 0 28069.63 26413.09 188.70 o 3 5 0 1701.57 1671.44 53.52 o 4 5 0 103.09 142.95 15.94 o 5 5 0 11488.91 11740.55 237.86 o 6 5 0 11649.67 12430.54 336.86 o 7 5 0 3066.80 3337.26 93.81 o 0 6 0 53145.70 53531.66 509.68 o 1 6 0 17137.72 16775.56 76.77 o 2 6 0 10001.19 9663.30 133.77 o 3 6 0 10540.22 10241.49 102.12 o 4 6 0 1171.50 1246.15 25.04 o 5 6 0 127.87 132.99 19.90 o 6 6 0 311.55 330.32 55.10 o 7 6 0 2496.15 2612.15 90.83 o 1 7 0 6544.19 6747.34 46.42 o 2 7 0 5992.53 6109.16 59.33 o 3 7 0 13183.21 12899.04 170.85 o 4 7 0 13797.58 14634.59 909.67 o 5 7 0 12292.15 11997.24 297.26 o 6 7 0 108.79 187.06 48.64 o 0 8 0 17619.51 18109.21 281.94 o 1 8 0 7276.73 7094.30 65.27 o 2 8 0 20635.68 20452.82 174.70 o 3 8 0 20993.84 20558.09 260.74 o 4 8 0 25.21 47.72 27.62 o 5 8 0 1006.56 1037.00 49.91 o 6 8 0 5.03 4.99 47.77 o 1 9 0 1945.61 2042.56 46.96 o 2 9 0 11501.91 11363.83 83.37 o 3 9 0 2916.34 3015.92 61.03 o 4 9 0 1297.96 1314.96 42.10 o 5 9 0 7813.47 7636.21 85.44 o 6 9 0 4585.12 4842.91 109.43 o 0 10 0 52635.44 53931.06 239.80 o 1 10 0 12334.69 12105.08 286.23 o 2 10 0 917.73 958.89 57.31 o 3 10 0 2258.71 2396.38 79.90 o 4 10 0 1287.72 1375.78 67.58 o 5 10 0 1868.84 1822.44 53.19 o 1 11 0 9.00 15.25 29.42 o 2 11 0 8350.66 8435.93 606.82 o 3 11 0 2933.28 3015.84 85.33 o 4 11 0 2219.54 2181.24 82.43 o 5 11 0 7467.91 7566.42 136.14 o 0 12 0 6355.37 6358.86 100.15 o 1 12 0 3807.38 3644.82 87.09 o 2 12 0 13304.67 13217.11 155.39 o 3 12 0 12836.67 12461.87 156.04 o 4 12 0 10.89 87.48 64.70 o 1 13 0 621.00 569.80 59.76 o 2 13 0 2345.03 2298.14 86.63 o 3 13 0 5164.21 4927.16 115.54 o 0 14 0 21213.49 19860.95 182.65 o 1 14 0 5166.24 4891.00 107.59 o -8 0 1 2915.89 2273.57 68.59 o -7 0 1 8826.35 8649.30 108.08 o -6 0 1 8896.73 9062.24 99.12 o -5 0 1 14216.79 13960.77 108.42 o -4 0 1 178.64 201.36 10.17 o -3 0 1 20952.54 20192.20 61.62 o -2 0 1 96048.03 79455.59 168.94 o -1 0 1 7324.16 7484.99 46.99 o 0 0 1 738.96 1107.35 12.15 o 1 0 1 1975.05 2383.22 68.56 o 2 0 1 10325.43 10050.31 63.31 o 3 0 1 1560.61 1688.76 21.36 o 4 0 1 416.52 455.49 47.10 o 5 0 1 15192.02 15309.95 121.85 o 6 0 1 6092.78 6108.04 89.66 o 7 0 1 147.43 148.08 45.34 o -8 1 1 5308.06 5275.76 102.70 o -7 1 1 9191.03 9183.31 78.47 o -6 1 1 666.58 719.40 27.86 o -5 1 1 331.43 323.92 21.01 o -4 1 1 3597.21 3522.60 36.72 o -3 1 1 2433.98 2474.17 33.68 o -2 1 1 2769.25 2913.94 66.81 o -1 1 1 10507.62 10313.08 58.43 o 0 1 1 34020.27 33088.07 594.44 o 1 1 1 8735.46 8739.68 117.81 o 2 1 1 116.36 154.59 8.39 o 3 1 1 6098.20 5804.40 104.43 o 4 1 1 99.88 119.84 12.58 o 5 1 1 822.59 889.86 28.13 o 6 1 1 987.20 1020.52 37.08 o 7 1 1 6254.29 5543.17 960.24 o -7 2 1 210.21 274.54 45.31 o -6 2 1 1270.61 1225.48 32.11 o -5 2 1 32596.41 30962.80 379.77 o -4 2 1 34519.03 33744.58 261.19 o -3 2 1 11550.31 11551.12 35.00 o -2 2 1 4892.66 5099.21 55.23 o -1 2 1 2467.45 2626.32 20.18 o 0 2 1 3870.21 4587.90 36.91 o 1 2 1 20353.93 20066.16 212.56 o 2 2 1 4684.43 4511.42 50.87 o 3 2 1 21287.99 21150.83 227.47 o 4 2 1 3545.56 3532.95 32.69 o 5 2 1 1606.97 1612.71 27.30 o 6 2 1 436.80 453.79 31.71 o 7 2 1 29.58 33.15 33.76 o -7 3 1 6775.78 6831.95 108.68 o -6 3 1 5104.68 4997.74 85.53 o -5 3 1 6302.62 6218.28 131.25 o -4 3 1 831.47 838.71 18.35 o -3 3 1 25409.37 24650.89 372.85 o -2 3 1 3726.82 3840.12 47.33 o -1 3 1 149.86 238.96 10.94 o 0 3 1 10065.23 10068.59 58.42 o 1 3 1 12633.62 12585.36 49.35 o 2 3 1 10408.37 10249.83 105.59 o 3 3 1 10406.18 10627.76 40.00 o 4 3 1 6636.33 6603.89 51.57 o 5 3 1 6723.35 6990.53 63.80 o 6 3 1 55.98 70.73 28.09 o 7 3 1 856.77 903.73 42.68 o -7 4 1 3855.20 3836.35 90.91 o -6 4 1 4868.42 4732.34 87.90 o -5 4 1 18180.14 17991.13 120.65 o -4 4 1 3711.97 3752.58 66.24 o -3 4 1 14851.93 14571.75 234.28 o -2 4 1 42493.65 40096.18 102.48 o -1 4 1 3205.28 3521.95 35.08 o 0 4 1 83.80 163.17 10.84 o 1 4 1 156.54 175.51 10.32 o 2 4 1 6791.05 6957.70 138.26 o 3 4 1 543.41 516.37 23.73 o 4 4 1 75.85 115.75 15.06 o 5 4 1 7715.43 7928.23 127.68 o 6 4 1 1940.47 2134.40 136.02 o 7 4 1 69.60 104.97 35.05 o -7 5 1 8912.15 9328.89 137.02 o -6 5 1 20.47 57.88 39.43 o -5 5 1 519.76 653.23 111.11 o -4 5 1 5003.45 4880.58 36.97 o -3 5 1 665.92 717.84 18.33 o -2 5 1 1726.75 1772.42 55.02 o -1 5 1 20209.95 19884.92 114.79 o 0 5 1 39830.35 37826.30 241.87 o 1 5 1 3213.29 3485.68 66.84 o 2 5 1 4147.59 4243.69 37.69 o 3 5 1 2280.57 2305.97 23.89 o 4 5 1 1299.37 1333.08 25.32 o 5 5 1 72.67 97.58 24.74 o 6 5 1 1873.05 1937.99 62.89 o 7 5 1 10747.04 11442.93 103.98 o -7 6 1 2909.69 3100.96 91.56 o -6 6 1 3894.44 4016.56 90.26 o -5 6 1 14654.53 13977.67 96.98 o -4 6 1 7526.21 7037.30 64.43 o -3 6 1 9741.78 9739.97 108.65 o -2 6 1 23959.15 22243.45 85.69 o -1 6 1 3958.50 4276.67 52.80 o 0 6 1 0.72 21.90 6.79 o 1 6 1 801.54 855.87 17.74 o 2 6 1 4112.40 4183.28 49.24 o 3 6 1 1881.80 1985.32 48.40 o 4 6 1 177.17 187.61 18.51 o 5 6 1 6131.61 5806.23 92.14 o 6 6 1 892.43 938.04 39.17 o -7 7 1 5342.80 5437.19 120.31 o -6 7 1 4117.50 3968.64 91.54 o -5 7 1 5556.75 5528.08 68.94 o -4 7 1 431.18 414.76 28.71 o -3 7 1 19489.34 18377.84 94.62 o -2 7 1 2737.05 2676.40 42.80 o -1 7 1 207.01 246.28 12.59 o 0 7 1 5334.75 5587.10 90.35 o 1 7 1 7808.96 8146.26 193.31 o 2 7 1 8577.71 8537.00 58.60 o 3 7 1 7519.28 7161.84 47.65 o 4 7 1 5216.15 5352.01 46.15 o 5 7 1 6089.18 6076.96 55.15 o 6 7 1 25.20 43.15 49.48 o -6 8 1 983.29 975.60 66.67 o -5 8 1 21434.56 20334.59 197.94 o -4 8 1 14888.42 14151.40 96.43 o -3 8 1 7404.00 7401.58 94.79 o -2 8 1 5615.35 5390.50 43.06 o -1 8 1 91.89 112.92 16.09 o 0 8 1 3106.76 3109.97 46.51 o 1 8 1 6289.74 6101.61 93.42 o 2 8 1 3711.35 3866.41 35.61 o 3 8 1 8393.08 8299.11 53.72 o 4 8 1 2216.72 2136.48 70.18 o 5 8 1 1177.04 1271.24 46.15 o 6 8 1 67.58 68.60 59.85 o -6 9 1 274.57 257.71 43.58 o -5 9 1 12.15 19.60 35.48 o -4 9 1 1985.91 2063.44 47.08 o -3 9 1 222.77 260.86 32.70 o -2 9 1 1710.07 1662.73 45.46 o -1 9 1 5139.63 5185.33 43.09 o 0 9 1 15936.37 15336.98 215.01 o 1 9 1 3093.00 3037.20 33.79 o 2 9 1 193.05 231.02 22.41 o 3 9 1 2074.20 2047.26 32.02 o 4 9 1 11.73 30.70 30.90 o 5 9 1 181.00 273.12 87.65 o -5 10 1 5794.75 5891.49 88.01 o -4 10 1 545.55 621.43 60.66 o -3 10 1 6558.96 6393.72 74.40 o -2 10 1 29288.83 27438.40 195.89 o -1 10 1 4373.21 4441.16 43.86 o 0 10 1 922.45 998.65 68.66 o 1 10 1 590.81 646.56 23.20 o 2 10 1 2792.79 2678.40 67.46 o 3 10 1 109.16 101.69 41.89 o 4 10 1 296.79 278.41 35.65 o 5 10 1 7953.55 8448.20 353.54 o -5 11 1 508.81 445.53 69.61 o -4 11 1 1099.39 1198.32 71.50 o -3 11 1 2435.37 2507.96 104.67 o -2 11 1 814.87 839.47 39.77 o -1 11 1 1849.63 1877.09 34.41 o 0 11 1 9661.06 9361.11 62.67 o 1 11 1 1904.06 1861.54 59.34 o 2 11 1 305.50 290.04 45.98 o 3 11 1 2497.62 2531.15 77.91 o 4 11 1 188.63 219.62 63.43 o -4 12 1 11217.99 11166.23 161.22 o -3 12 1 3925.91 3739.26 118.48 o -2 12 1 1644.46 1626.16 57.16 o -1 12 1 20.99 27.21 25.01 o 0 12 1 2057.94 2002.26 47.30 o 1 12 1 4389.53 4198.23 87.39 o 2 12 1 1809.24 1897.25 73.28 o 3 12 1 6454.07 6656.55 121.03 o 4 12 1 2108.21 2310.22 101.19 o -3 13 1 4341.56 4205.51 95.71 o -2 13 1 1849.40 2083.84 85.75 o -1 13 1 27.25 23.41 52.70 o 0 13 1 2824.69 2701.96 56.97 o 1 13 1 3621.99 3535.39 90.27 o 2 13 1 1787.32 1784.58 84.52 o -1 14 1 1161.82 1097.24 76.57 o 0 14 1 56.88 71.38 43.17 o 1 14 1 6.73 -9.79 69.13 o -8 0 2 6085.58 4226.41 83.68 o -7 0 2 3124.34 2888.55 66.75 o -6 0 2 1992.16 2126.83 54.67 o -5 0 2 43.00 111.57 28.56 o -4 0 2 9559.02 9112.56 82.74 o -3 0 2 241.83 336.67 24.08 o -2 0 2 16384.19 15391.45 220.51 o -1 0 2 31887.94 32079.83 862.26 o 0 0 2 41189.16 38840.48 136.12 o 1 0 2 858.97 986.65 27.17 o 2 0 2 2805.60 2880.61 105.43 o 3 0 2 6795.52 6956.24 248.25 o 4 0 2 2690.44 2832.42 56.23 o 5 0 2 4304.80 4283.42 74.28 o 6 0 2 5767.02 5962.10 95.54 o 7 0 2 12041.84 11799.93 142.56 o -8 1 2 731.46 596.95 98.74 o -7 1 2 809.36 785.34 33.06 o -6 1 2 160.17 202.46 23.29 o -5 1 2 3866.29 3858.17 43.96 o -4 1 2 2467.77 2437.74 43.66 o -3 1 2 728.58 778.35 19.96 o -2 1 2 14150.32 13320.73 100.12 o -1 1 2 2599.58 2805.71 200.77 o 0 1 2 15708.69 16631.65 87.40 o 1 1 2 6234.95 6095.97 56.21 o 2 1 2 16695.93 16321.92 171.69 o 3 1 2 16787.96 16115.01 106.33 o 4 1 2 7671.79 7526.88 113.61 o 5 1 2 18687.14 19678.43 359.60 o 6 1 2 6803.23 7207.82 77.70 o 7 1 2 227.50 241.43 39.88 o -8 2 2 127.48 124.72 49.94 o -7 2 2 9505.35 7415.18 1129.41 o -6 2 2 6578.58 6326.82 60.09 o -5 2 2 73.44 115.87 20.15 o -4 2 2 651.63 658.44 21.36 o -3 2 2 16830.65 16008.98 112.53 o -2 2 2 6232.93 6492.19 39.02 o -1 2 2 4157.03 5033.34 107.51 o 0 2 2 20292.21 20952.46 269.98 o 1 2 2 26100.62 24942.15 134.42 o 2 2 2 6791.73 6640.26 96.66 o 3 2 2 177.17 258.53 17.15 o 4 2 2 7339.36 7312.58 48.28 o 5 2 2 6440.88 6541.64 52.05 o 6 2 2 7.23 15.63 29.29 o 7 2 2 2265.46 2368.35 119.49 o -7 3 2 657.09 638.08 49.90 o -6 3 2 605.70 623.56 45.42 o -5 3 2 18199.89 17734.49 334.17 o -4 3 2 6405.07 6300.54 193.35 o -3 3 2 957.55 1005.76 37.91 o -2 3 2 234.55 312.58 10.76 o -1 3 2 2366.00 2612.47 54.25 o 0 3 2 44.57 139.82 18.50 o 1 3 2 99.43 166.47 46.97 o 2 3 2 39552.61 36901.05 90.20 o 3 3 2 41470.62 38781.13 123.15 o 4 3 2 5233.24 5127.27 64.11 o 5 3 2 5121.18 5310.73 60.79 o 6 3 2 2895.59 3016.41 55.31 o 7 3 2 1702.66 1726.49 53.20 o -7 4 2 4392.21 4299.27 92.62 o -6 4 2 37.18 76.17 38.24 o -5 4 2 173.03 391.57 37.85 o -4 4 2 2237.92 2334.80 31.08 o -3 4 2 2660.86 2745.78 30.39 o -2 4 2 8890.30 8667.69 147.43 o -1 4 2 8624.27 9468.47 293.14 o 0 4 2 24531.30 26429.99 123.53 o 1 4 2 1487.69 1563.57 33.98 o 2 4 2 64.60 81.67 16.37 o 3 4 2 2935.26 2928.23 38.21 o 4 4 2 48.45 67.44 22.21 o 5 4 2 4651.99 4755.92 137.98 o 6 4 2 2157.37 2289.77 51.69 o 7 4 2 7099.93 7420.84 89.43 o -7 5 2 3717.95 3678.27 91.59 o -6 5 2 22.77 42.62 39.63 o -5 5 2 144.81 151.67 37.49 o -4 5 2 663.85 662.94 27.97 o -3 5 2 3438.78 3400.83 28.27 o -2 5 2 24432.81 25294.64 83.94 o -1 5 2 1270.22 1419.15 24.20 o 0 5 2 31198.82 32313.33 812.60 o 1 5 2 9707.25 9971.13 80.13 o 2 5 2 4937.45 4748.47 58.59 o 3 5 2 4082.06 4062.24 93.78 o 4 5 2 7735.65 7629.13 94.41 o 5 5 2 26153.27 26341.95 793.51 o 6 5 2 8603.36 9035.69 94.95 o -7 6 2 4646.69 4629.23 102.30 o -6 6 2 202.34 191.83 48.68 o -5 6 2 2.02 25.21 39.77 o -4 6 2 1671.57 1777.53 34.50 o -3 6 2 2997.63 3100.69 52.38 o -2 6 2 8780.24 8917.71 142.58 o -1 6 2 2454.51 2528.21 64.05 o 0 6 2 19481.46 19518.73 260.75 o 1 6 2 2509.30 2636.06 46.57 o 2 6 2 45.41 45.44 17.87 o 3 6 2 2373.90 2394.88 38.47 o 4 6 2 183.14 200.11 20.09 o 5 6 2 3632.72 3764.74 136.28 o 6 6 2 1597.49 1525.80 92.31 o -7 7 2 808.46 933.08 71.44 o -6 7 2 631.32 559.38 54.40 o -5 7 2 15334.19 14525.79 103.81 o -4 7 2 4272.58 4447.30 87.56 o -3 7 2 550.82 552.04 51.04 o -2 7 2 10.27 25.45 16.33 o -1 7 2 1051.21 1235.24 31.86 o 0 7 2 154.23 199.20 34.54 o 1 7 2 14.02 64.30 24.88 o 2 7 2 28062.80 26662.72 367.97 o 3 7 2 31334.49 29463.22 330.72 o 4 7 2 3661.41 3462.63 41.20 o 5 7 2 3346.67 3379.84 50.26 o 6 7 2 2032.54 2097.24 119.53 o -6 8 2 2733.99 2759.69 81.95 o -5 8 2 274.58 281.83 37.09 o -4 8 2 405.24 360.27 26.86 o -3 8 2 8323.55 8691.55 61.82 o -2 8 2 2428.36 2332.91 46.62 o -1 8 2 211.13 212.04 24.92 o 0 8 2 9410.26 9964.12 414.53 o 1 8 2 11931.09 12181.74 105.55 o 2 8 2 2690.67 2526.68 52.22 o 3 8 2 136.02 141.98 25.79 o 4 8 2 2887.83 2900.42 40.65 o 5 8 2 4406.63 4334.82 52.38 o -6 9 2 38.15 56.18 57.05 o -5 9 2 1447.85 1411.98 47.29 o -4 9 2 1292.98 1309.64 37.59 o -3 9 2 614.98 663.42 39.41 o -2 9 2 7816.94 8522.69 475.71 o -1 9 2 580.12 644.62 31.44 o 0 9 2 9212.11 9473.14 268.63 o 1 9 2 2812.50 2960.14 61.30 o 2 9 2 6808.98 6779.75 61.90 o 3 9 2 6133.29 6049.91 70.78 o 4 9 2 4482.20 4217.33 93.18 o 5 9 2 12104.98 12253.88 111.53 o -5 10 2 3.60 -29.49 57.34 o -4 10 2 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