#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015825.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_2015825_Fobs loop_ _publ_author_name 'Simonov, Sergey' 'Zorina, Leokadiya' 'Kushch, Natal'ya' 'M\'ezi\`ere, C\'ecile' 'Batail, Patrick' _publ_section_title ; 3-Methylamido-3',4'-ethylenedithiotetrathiafulvalene(+) potassium tetraisothiocyanatomercury(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m126 _journal_page_last m128 _journal_volume 63 _journal_year 2007 _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 101.879 _cell_angle_gamma 90.000 _cell_length_a 13.7129 _cell_length_b 7.9403 _cell_length_c 24.8624 _exptl_crystal_F_000 1580.00 _reflns_d_resolution_high 0.7222 _[local]_cod_data_source_file av3066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1g in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.10 _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 4 0 0 18182.11 18507.81 560.06 o 6 0 0 36710.21 37103.98 1241.58 o 8 0 0 77890.11 77517.90 2586.17 o 10 0 0 25895.13 25226.90 848.02 o 12 0 0 4335.16 4587.31 362.78 o 14 0 0 437.03 602.40 130.46 o 16 0 0 75.14 -122.53 147.37 o 2 1 0 28978.83 28699.79 947.20 o 3 1 0 636.86 633.07 16.91 o 4 1 0 31594.37 32368.40 722.61 o 5 1 0 3557.07 3804.88 83.64 o 6 1 0 51087.07 51326.52 1299.10 o 7 1 0 3574.23 3468.09 88.78 o 8 1 0 16671.61 17042.42 407.89 o 9 1 0 3556.32 3358.09 113.50 o 10 1 0 2237.80 2268.87 97.14 o 11 1 0 9487.21 9469.38 267.18 o 12 1 0 347.17 348.04 76.88 o 13 1 0 5154.83 5232.59 307.15 o 14 1 0 2843.57 2857.83 378.75 o 15 1 0 78.38 70.03 108.85 o 16 1 0 4329.67 4643.51 280.26 o 17 1 0 64.67 65.77 120.15 o 0 2 0 436.02 456.51 18.73 o 1 2 0 306.20 257.05 10.97 o 2 2 0 32660.24 34858.80 955.75 o 3 2 0 31311.06 30701.80 836.76 o 4 2 0 9812.66 9970.11 249.36 o 5 2 0 42749.98 42561.99 1002.20 o 6 2 0 8394.18 8401.31 202.81 o 7 2 0 15626.44 15810.94 376.86 o 8 2 0 1017.08 1085.28 35.57 o 9 2 0 2366.65 2126.56 60.04 o 10 2 0 8652.70 8590.02 213.03 o 11 2 0 1268.47 1093.11 61.16 o 12 2 0 114.99 95.46 53.28 o 13 2 0 1884.87 2026.97 116.53 o 14 2 0 2479.59 2608.16 208.73 o 15 2 0 1052.40 1123.90 128.65 o 16 2 0 31.18 1.31 110.03 o 17 2 0 1182.26 888.92 146.47 o 1 3 0 35215.96 35717.67 969.29 o 2 3 0 3895.28 3981.52 105.05 o 3 3 0 54036.02 53676.70 1607.32 o 4 3 0 3403.81 3427.68 107.34 o 5 3 0 3817.17 3824.71 118.98 o 6 3 0 644.52 663.61 32.11 o 7 3 0 7238.10 7272.85 190.52 o 8 3 0 9.86 19.32 19.41 o 9 3 0 17149.99 17468.53 449.40 o 10 3 0 92.89 53.86 32.13 o 11 3 0 12484.59 12932.25 451.37 o 12 3 0 221.74 246.80 48.62 o 13 3 0 2333.58 2455.51 139.58 o 14 3 0 115.96 186.68 70.89 o 15 3 0 836.73 830.55 118.35 o 16 3 0 81.45 79.12 115.51 o 17 3 0 247.05 327.08 131.53 o 0 4 0 1745.71 1936.47 80.33 o 1 4 0 707.97 640.28 22.14 o 2 4 0 8695.87 8699.13 224.30 o 3 4 0 40625.36 41691.08 1049.58 o 4 4 0 424.97 435.03 48.30 o 5 4 0 26437.92 26407.35 883.74 o 6 4 0 1213.53 1107.41 45.61 o 7 4 0 7699.65 7699.97 245.51 o 8 4 0 786.12 816.49 33.52 o 9 4 0 2881.60 2687.51 87.72 o 10 4 0 958.47 1026.24 72.17 o 11 4 0 410.43 423.26 46.71 o 12 4 0 108.54 151.65 48.63 o 13 4 0 1038.37 847.06 86.13 o 14 4 0 648.92 804.24 92.87 o 15 4 0 775.45 739.93 100.21 o 16 4 0 3.60 -44.44 117.84 o 17 4 0 1008.17 883.98 213.74 o 1 5 0 6166.92 6332.71 176.47 o 2 5 0 2130.88 2127.12 70.65 o 3 5 0 723.24 672.14 27.58 o 4 5 0 4732.89 4839.97 198.77 o 5 5 0 2216.51 2141.14 112.41 o 6 5 0 2828.75 2905.76 288.16 o 7 5 0 18.82 -38.18 38.18 o 8 5 0 6461.85 6521.33 229.66 o 9 5 0 552.46 585.28 38.34 o 10 5 0 128.19 84.96 35.80 o 11 5 0 1890.50 1870.61 105.66 o 12 5 0 417.63 445.99 57.64 o 13 5 0 1142.75 1108.16 113.19 o 14 5 0 1187.23 1236.51 107.40 o 15 5 0 150.59 130.24 95.08 o 16 5 0 1473.62 1388.23 254.97 o 0 6 0 17410.43 18169.93 705.70 o 1 6 0 380.10 348.46 23.07 o 2 6 0 7327.64 7535.83 230.27 o 3 6 0 11.99 -17.24 17.24 o 4 6 0 43.19 42.24 41.16 o 5 6 0 45.06 -2.96 35.75 o 6 6 0 12.45 -37.11 37.11 o 7 6 0 553.10 544.70 56.85 o 8 6 0 5457.87 5500.93 236.91 o 9 6 0 111.99 70.63 56.08 o 10 6 0 1436.54 1588.17 194.60 o 11 6 0 10.33 -21.28 85.07 o 12 6 0 1282.69 1372.04 134.16 o 13 6 0 6.39 50.11 69.28 o 14 6 0 50.79 -12.00 82.57 o 15 6 0 2.09 41.96 171.37 o 1 7 0 73.89 46.39 25.47 o 2 7 0 58.52 54.68 24.52 o 3 7 0 2.11 -18.24 18.24 o 4 7 0 590.41 722.44 43.40 o 5 7 0 89.16 73.14 54.65 o 6 7 0 2349.24 2376.62 198.09 o 7 7 0 18.63 46.76 65.46 o 8 7 0 1002.86 982.03 153.73 o 9 7 0 8.65 51.15 80.96 o 10 7 0 217.40 141.94 119.60 o 11 7 0 240.47 182.64 133.17 o 12 7 0 13.77 13.36 142.77 o 13 7 0 66.94 31.52 160.31 o 0 8 0 39.96 5.01 45.02 o 1 8 0 16.26 6.11 31.02 o 2 8 0 702.68 774.00 45.69 o 3 8 0 15.80 -1.14 26.08 o 4 8 0 47.39 -11.95 25.21 o 5 8 0 484.88 485.85 75.87 o 6 8 0 4.55 64.84 72.13 o 7 8 0 256.51 338.62 86.96 o 8 8 0 355.23 354.24 93.14 o 9 8 0 115.31 91.47 94.21 o 10 8 0 86.72 178.05 140.27 o 11 8 0 6.92 103.53 150.29 o 1 9 0 157.13 117.86 40.27 o 2 9 0 63.06 80.26 36.87 o 3 9 0 34.79 28.43 31.20 o 4 9 0 44.00 44.44 73.52 o 5 9 0 32.79 -54.65 141.73 o 6 9 0 4.07 22.10 87.94 o 7 9 0 19.76 -52.24 206.54 o 8 9 0 179.72 209.65 108.18 o 9 9 0 63.01 170.53 183.06 o 0 10 0 29.92 39.66 116.68 o 1 10 0 22.55 48.77 80.24 o 2 10 0 63.16 128.16 124.20 o 3 10 0 5.03 5.12 50.05 o 4 10 0 25.26 69.51 137.76 o 5 10 0 60.64 -45.29 137.14 o -17 0 1 2458.24 2977.36 304.96 o -15 0 1 70.59 37.57 129.00 o -13 0 1 4431.80 4503.61 363.19 o -11 0 1 11752.66 11089.07 381.18 o -9 0 1 30013.80 29130.79 977.04 o -7 0 1 8136.45 7726.70 295.11 o -5 0 1 11564.69 11778.32 326.56 o -3 0 1 2144.44 2042.95 66.90 o 3 0 1 9979.10 10522.91 292.18 o 5 0 1 62186.60 63744.67 1911.14 o 7 0 1 247.97 193.36 23.06 o 9 0 1 16130.06 15978.00 540.38 o 11 0 1 7693.68 7358.76 258.56 o 13 0 1 6426.25 6192.05 476.12 o 15 0 1 2462.48 2578.47 259.45 o 17 0 1 170.81 157.38 177.42 o -17 1 1 964.83 927.67 137.94 o -16 1 1 418.54 477.26 110.84 o -15 1 1 2887.16 3101.09 231.69 o -14 1 1 45.40 68.69 78.43 o -13 1 1 1236.64 1141.27 107.26 o -12 1 1 2553.60 2408.12 122.56 o -11 1 1 3108.11 2840.27 92.61 o -10 1 1 3040.40 2911.95 92.67 o -9 1 1 75.35 51.49 18.24 o -8 1 1 1936.40 1983.98 55.97 o -7 1 1 3350.36 3382.53 86.76 o -6 1 1 13468.33 13373.62 302.94 o -5 1 1 5073.06 5003.75 109.39 o -4 1 1 936.95 969.26 25.65 o -3 1 1 38720.48 38772.20 863.85 o -2 1 1 28854.96 29340.09 967.70 o 2 1 1 10023.19 9603.45 242.90 o 3 1 1 4388.08 4739.62 102.50 o 4 1 1 17748.88 19126.09 428.45 o 5 1 1 9437.28 8870.77 200.10 o 6 1 1 111.71 77.20 15.94 o 7 1 1 36329.00 36519.20 925.82 o 8 1 1 583.31 506.58 32.89 o 9 1 1 14108.46 14085.07 391.14 o 10 1 1 510.65 423.20 62.53 o 11 1 1 4472.17 4371.55 133.53 o 12 1 1 96.36 8.26 50.91 o 13 1 1 28.82 -34.26 73.56 o 14 1 1 567.44 637.35 108.54 o 15 1 1 1021.85 940.36 188.59 o 16 1 1 36.79 108.49 111.43 o 17 1 1 1563.52 1337.96 159.84 o -17 2 1 525.04 351.88 123.02 o -16 2 1 1511.89 1211.39 135.27 o -15 2 1 30.78 -70.15 94.12 o -14 2 1 3992.90 4605.99 344.30 o -13 2 1 1192.26 1186.03 87.10 o -12 2 1 3321.87 3298.15 133.90 o -11 2 1 1284.04 1133.63 57.16 o -10 2 1 51.35 -19.96 23.30 o -9 2 1 12137.20 12568.07 302.74 o -8 2 1 412.76 375.83 23.28 o -7 2 1 175.80 181.12 28.58 o -6 2 1 1180.36 1066.54 32.08 o -5 2 1 2293.70 1957.36 54.54 o -4 2 1 14647.42 14221.83 362.85 o -3 2 1 3221.41 3283.95 87.55 o -2 2 1 9031.96 10113.84 281.82 o -1 2 1 1626.90 1663.81 42.27 o 0 2 1 33786.65 34024.23 803.99 o 1 2 1 14925.49 14637.53 445.76 o 2 2 1 12770.19 13069.74 332.01 o 3 2 1 8404.20 8357.61 214.16 o 4 2 1 3241.06 2777.26 74.68 o 5 2 1 32991.50 34328.23 811.26 o 6 2 1 3205.10 3188.94 79.98 o 7 2 1 1254.40 1254.46 39.48 o 8 2 1 23295.73 24351.97 579.46 o 9 2 1 106.23 83.39 20.73 o 10 2 1 17800.13 18319.24 466.65 o 11 2 1 12072.87 12174.12 375.30 o 12 2 1 178.65 158.06 55.47 o 13 2 1 4253.14 4702.19 267.33 o 14 2 1 580.11 500.21 93.92 o 15 2 1 980.19 830.63 116.05 o 16 2 1 1797.87 1668.10 162.26 o 17 2 1 6.48 -0.16 125.08 o -17 3 1 43.24 79.38 130.94 o -16 3 1 375.62 401.56 119.69 o -15 3 1 1246.98 1282.54 161.87 o -14 3 1 267.18 302.74 79.64 o -13 3 1 525.71 419.41 68.80 o -12 3 1 487.46 418.10 55.14 o -11 3 1 39.82 46.04 36.84 o -10 3 1 9199.43 9128.56 284.68 o -9 3 1 129.50 52.12 24.31 o -8 3 1 21251.27 21715.11 551.44 o -7 3 1 139.28 98.67 17.33 o -6 3 1 13980.44 13679.16 407.09 o -5 3 1 1808.99 1764.84 63.12 o -4 3 1 274.18 246.79 34.53 o -3 3 1 203.80 133.60 17.96 o -2 3 1 5652.11 5494.22 144.08 o 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639.51 43.21 o -3 5 1 7440.09 7867.82 269.80 o -2 5 1 2476.07 2450.51 91.34 o -1 5 1 4787.32 4887.19 137.29 o 0 5 1 3682.39 3677.26 105.67 o 1 5 1 624.59 631.56 30.04 o 2 5 1 7795.29 8235.16 212.56 o 3 5 1 390.35 450.84 35.52 o 4 5 1 7475.24 7829.85 232.38 o 5 5 1 1776.86 1915.63 90.74 o 6 5 1 2718.17 2588.94 118.83 o 7 5 1 4176.73 4434.74 268.97 o 8 5 1 793.61 707.53 43.92 o 9 5 1 60.32 50.82 29.74 o 10 5 1 873.39 992.34 53.81 o 11 5 1 266.01 216.10 46.96 o 12 5 1 1156.84 1161.63 73.38 o 13 5 1 24.21 11.93 70.00 o 14 5 1 1122.37 1155.15 138.45 o 15 5 1 121.50 73.35 98.27 o 16 5 1 258.92 278.93 141.02 o -15 6 1 34.49 198.09 168.45 o -14 6 1 5.30 -38.80 120.78 o -13 6 1 32.36 -95.25 106.69 o -12 6 1 210.70 80.79 97.38 o -11 6 1 840.22 797.42 109.79 o -10 6 1 20.62 5.26 61.74 o -9 6 1 1293.37 1255.14 117.18 o -8 6 1 621.79 594.31 63.00 o -7 6 1 6714.66 6893.45 285.19 o -6 6 1 150.68 141.10 42.52 o -5 6 1 237.03 316.73 41.88 o -4 6 1 340.80 263.80 56.54 o -3 6 1 1078.96 1044.01 62.38 o -2 6 1 2040.44 2005.65 68.00 o -1 6 1 5864.85 5897.81 167.04 o 0 6 1 2023.09 2032.75 82.07 o 1 6 1 4333.05 4424.40 128.08 o 2 6 1 915.47 1015.59 42.13 o 3 6 1 5997.50 6121.94 169.98 o 4 6 1 24.43 12.90 18.93 o 5 6 1 3051.17 3022.10 156.98 o 6 6 1 190.61 153.89 43.40 o 7 6 1 145.89 104.41 49.93 o 8 6 1 2701.54 2649.45 129.65 o 9 6 1 1191.74 1348.08 91.15 o 10 6 1 858.21 958.87 85.70 o 11 6 1 297.37 309.98 55.06 o 12 6 1 114.08 50.35 61.61 o 13 6 1 1994.41 1945.79 123.54 o 14 6 1 0.35 59.66 123.85 o 15 6 1 295.81 240.88 175.75 o -13 7 1 440.20 370.71 174.08 o -12 7 1 23.82 -89.34 141.94 o -11 7 1 1019.44 945.56 156.55 o -10 7 1 71.61 68.59 88.20 o -9 7 1 103.10 120.13 79.50 o -8 7 1 11.85 -5.44 69.36 o -7 7 1 343.73 284.57 71.07 o -6 7 1 43.37 33.83 61.04 o -5 7 1 3713.95 3631.78 402.12 o -4 7 1 164.42 140.65 53.29 o -3 7 1 5729.41 6220.80 218.07 o -2 7 1 12.00 -23.18 23.18 o -1 7 1 2101.74 2134.17 82.49 o 0 7 1 2.89 -10.87 24.94 o 1 7 1 195.74 150.40 27.54 o 2 7 1 286.45 334.34 30.33 o 3 7 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