#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211207.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_2211207_Fobs loop_ _publ_author_name 'Ho, Soo Yei' 'Tiekink, Edward R. T.' _publ_section_title ; (6-Mercaptopurinato)(tricyclohexylphosphine)gold(I) ethanol solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2855 _journal_page_last m2857 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.520 _cell_angle_gamma 90.000 _cell_length_a 20.3453 _cell_length_b 7.7096 _cell_length_c 17.3224 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file sj2139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_f_calc_maximum 504.74 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 1263.13 -1.86 1.86 o 2 0 0 117639.52 89846.25 3725.70 o 3 0 0 20838.27 20716.54 858.04 o 4 0 0 9263.95 9951.95 717.21 o 5 0 0 26793.80 27023.77 1613.21 o 6 0 0 20394.32 22232.79 1692.21 o 7 0 0 83422.79 92021.91 6814.57 o 8 0 0 155.21 180.74 30.11 o 9 0 0 35793.92 41112.36 3675.46 o 10 0 0 1731.57 1789.37 202.69 o 11 0 0 28103.32 31915.51 3238.90 o 12 0 0 3550.88 3817.03 254.66 o 13 0 0 10300.45 12297.89 646.49 o 14 0 0 13942.79 17250.45 725.64 o 15 0 0 6020.78 6321.36 247.10 o 16 0 0 15868.35 17538.80 714.23 o 17 0 0 173.56 235.40 37.91 o 18 0 0 15330.81 14882.71 991.63 o 19 0 0 1538.62 1744.18 205.81 o 20 0 0 10321.58 10011.89 715.14 o 21 0 0 6473.01 7074.43 546.75 o 22 0 0 12807.60 13841.19 964.60 o 23 0 0 13538.34 13830.80 966.68 o 24 0 0 2348.66 2411.50 291.04 o 25 0 0 11453.08 11182.30 829.47 o 26 0 0 14.37 176.70 168.39 o 27 0 0 11153.05 11778.94 885.60 o 28 0 0 2660.63 3532.02 399.15 o 1 1 0 80395.66 76827.76 2210.42 o 2 1 0 4605.11 4569.33 135.94 o 3 1 0 36664.68 37563.99 1099.39 o 4 1 0 80160.70 80351.31 2750.62 o 5 1 0 45647.74 46885.78 1387.16 o 6 1 0 41620.47 42413.51 1255.75 o 7 1 0 1363.28 1662.10 54.80 o 8 1 0 48123.00 48196.86 1724.22 o 9 1 0 4617.04 4734.55 192.46 o 10 1 0 47089.80 50375.96 1425.16 o 11 1 0 6281.95 6258.90 210.89 o 12 1 0 30754.49 33728.86 796.84 o 13 1 0 15680.44 16230.02 441.27 o 14 1 0 5547.77 5831.76 174.34 o 15 1 0 27144.90 28537.01 770.04 o 16 1 0 42.78 89.52 28.75 o 17 1 0 27991.65 30207.02 1090.12 o 18 1 0 1297.64 1418.64 91.24 o 19 1 0 23715.55 23519.95 1082.25 o 20 1 0 3284.49 3770.86 238.79 o 21 1 0 8061.13 7637.73 408.65 o 22 1 0 11500.94 11102.14 562.91 o 23 1 0 2900.89 2951.17 219.01 o 24 1 0 11899.12 11009.99 572.15 o 25 1 0 385.20 645.00 133.49 o 26 1 0 9876.79 9650.35 528.20 o 27 1 0 112.99 360.95 129.13 o 28 1 0 6569.28 6470.49 402.26 o 0 2 0 93698.30 94734.64 5299.07 o 1 2 0 2990.40 3075.81 111.10 o 2 2 0 14589.06 14191.26 414.38 o 3 2 0 44494.45 46067.49 1334.24 o 4 2 0 37652.50 38884.68 1022.47 o 5 2 0 33560.30 35620.63 937.04 o 6 2 0 16331.51 16898.07 449.49 o 7 2 0 85731.63 91002.02 2660.31 o 8 2 0 1826.72 1730.04 79.08 o 9 2 0 77190.14 79650.05 2363.19 o 10 2 0 1473.76 1386.48 69.01 o 11 2 0 39660.01 39552.84 1185.83 o 12 2 0 14148.06 13049.16 358.86 o 13 2 0 22715.75 22302.75 781.40 o 14 2 0 34949.56 33580.48 1256.03 o 15 2 0 12590.81 11832.29 333.58 o 16 2 0 32060.13 32466.55 872.23 o 17 2 0 267.48 283.33 38.02 o 18 2 0 24896.04 25407.00 909.06 o 19 2 0 2088.14 1702.01 163.19 o 20 2 0 7257.87 7153.59 507.25 o 21 2 0 1910.72 1919.91 166.03 o 22 2 0 2679.10 2736.91 207.13 o 23 2 0 5089.75 4936.28 305.75 o 24 2 0 91.79 124.97 97.96 o 25 2 0 5454.00 5197.95 385.63 o 26 2 0 54.02 116.73 199.57 o 27 2 0 3639.45 3530.38 363.80 o 28 2 0 392.82 252.25 206.85 o 1 3 0 47783.01 49972.27 1986.93 o 2 3 0 5654.10 5570.14 172.79 o 3 3 0 22980.94 23732.40 696.10 o 4 3 0 26592.34 26774.12 914.61 o 5 3 0 22178.19 22188.99 590.41 o 6 3 0 38460.59 39976.88 1055.62 o 7 3 0 340.73 329.89 25.86 o 8 3 0 38022.43 38931.48 1028.85 o 9 3 0 382.97 416.09 30.20 o 10 3 0 38716.26 40539.98 1202.86 o 11 3 0 5284.12 5236.65 176.88 o 12 3 0 22471.98 23781.75 640.70 o 13 3 0 25761.03 26007.45 701.68 o 14 3 0 5363.25 4951.74 177.95 o 15 3 0 21020.87 21580.21 669.55 o 16 3 0 1516.70 1421.16 68.52 o 17 3 0 23778.66 23721.68 769.32 o 18 3 0 20.93 83.04 50.00 o 19 3 0 19158.83 19134.33 702.43 o 20 3 0 2071.52 2514.61 193.62 o 21 3 0 4554.98 4663.56 291.05 o 22 3 0 8807.34 8898.49 476.11 o 23 3 0 622.98 424.89 115.70 o 24 3 0 6428.34 6570.28 389.53 o 25 3 0 275.71 212.51 162.15 o 26 3 0 4625.36 4472.42 318.90 o 27 3 0 62.62 95.91 116.61 o 0 4 0 87534.65 92362.63 5184.73 o 1 4 0 210.75 126.16 25.37 o 2 4 0 46650.76 49062.29 1645.54 o 3 4 0 18173.19 19142.84 568.69 o 4 4 0 24476.92 24917.08 735.28 o 5 4 0 39971.91 43000.89 1425.48 o 6 4 0 8152.02 8401.95 297.51 o 7 4 0 35423.69 37007.08 981.97 o 8 4 0 98.12 129.98 25.79 o 9 4 0 20670.98 21583.70 582.85 o 10 4 0 1227.38 1331.03 59.18 o 11 4 0 6582.26 6977.61 205.77 o 12 4 0 3930.21 3681.27 122.85 o 13 4 0 4945.12 4863.85 173.30 o 14 4 0 9576.25 9397.42 308.42 o 15 4 0 4445.16 4451.50 148.14 o 16 4 0 12379.31 12672.11 361.91 o 17 4 0 51.11 71.77 44.11 o 18 4 0 13340.19 12998.86 635.02 o 19 4 0 1388.28 1022.32 132.41 o 20 4 0 9023.86 8611.08 460.80 o 21 4 0 4788.40 4837.66 307.23 o 22 4 0 7098.06 6978.81 404.93 o 23 4 0 8756.47 9060.50 501.96 o 24 4 0 1987.63 2120.22 212.23 o 25 4 0 10059.20 10301.70 567.88 o 26 4 0 62.92 72.98 119.86 o 1 5 0 39032.81 42551.89 1435.45 o 2 5 0 3989.26 4082.30 161.18 o 3 5 0 30875.98 32998.05 1118.47 o 4 5 0 19253.38 20594.77 708.33 o 5 5 0 13919.94 14845.67 596.24 o 6 5 0 13349.57 13374.67 409.76 o 7 5 0 1055.37 958.41 66.81 o 8 5 0 8903.55 8024.06 497.20 o 9 5 0 855.28 911.01 51.83 o 10 5 0 21234.21 21000.61 573.40 o 11 5 0 1039.11 989.09 58.90 o 12 5 0 8236.54 8168.40 242.43 o 13 5 0 11538.38 11192.60 323.32 o 14 5 0 1615.26 1648.61 78.73 o 15 5 0 8634.00 8761.63 264.63 o 16 5 0 841.24 797.31 71.14 o 17 5 0 9607.14 9268.24 329.17 o 18 5 0 1053.04 1130.45 100.30 o 19 5 0 6342.57 6499.39 306.55 o 20 5 0 4400.67 4601.77 297.10 o 21 5 0 4400.38 4623.58 308.68 o 22 5 0 5225.10 5589.85 357.94 o 23 5 0 1242.80 1354.79 177.59 o 24 5 0 7089.47 7557.55 450.71 o 25 5 0 45.07 187.80 125.75 o 0 6 0 14109.53 14275.72 623.73 o 1 6 0 835.90 828.99 61.95 o 2 6 0 11283.67 11595.29 501.43 o 3 6 0 2327.80 2310.55 112.81 o 4 6 0 10197.47 10628.51 507.34 o 5 6 0 4306.58 4522.79 190.90 o 6 6 0 5354.25 5678.93 223.85 o 7 6 0 11618.66 11521.62 416.95 o 8 6 0 64.96 74.93 44.28 o 9 6 0 25799.28 26321.98 1693.25 o 10 6 0 437.83 509.87 52.71 o 11 6 0 21254.86 21736.85 667.32 o 12 6 0 5329.92 5736.38 204.49 o 13 6 0 9197.31 9270.18 278.15 o 14 6 0 11845.95 12377.94 362.23 o 15 6 0 2597.70 2765.44 115.71 o 16 6 0 11602.38 11705.30 347.60 o 17 6 0 1.57 57.49 50.41 o 18 6 0 8305.86 8339.49 351.48 o 19 6 0 1857.67 1911.39 136.38 o 20 6 0 3913.78 3970.63 278.21 o 21 6 0 1824.79 2644.60 233.54 o 22 6 0 1025.26 1118.80 171.04 o 23 6 0 2491.02 2860.05 249.47 o 1 7 0 5409.52 5537.52 192.25 o 2 7 0 615.70 695.92 62.70 o 3 7 0 4245.75 4147.76 194.13 o 4 7 0 6676.66 6785.44 347.89 o 5 7 0 1201.41 1293.27 86.66 o 6 7 0 10477.79 10791.50 398.85 o 7 7 0 58.12 59.58 46.39 o 8 7 0 10941.70 11477.54 423.33 o 9 7 0 15.86 74.92 53.43 o 10 7 0 13530.01 14080.14 512.25 o 11 7 0 1276.61 881.26 157.33 o 12 7 0 8622.03 8394.82 396.69 o 13 7 0 7214.38 7423.94 364.01 o 14 7 0 4102.03 4588.99 344.26 o 15 7 0 7489.47 7027.98 304.61 o 16 7 0 331.89 292.61 88.93 o 17 7 0 6964.06 7192.00 875.21 o 18 7 0 270.24 309.10 166.31 o 19 7 0 4174.88 4917.47 311.83 o 0 8 0 10339.38 9951.61 642.37 o 1 8 0 1179.31 1221.11 115.33 o 2 8 0 7612.89 7472.59 357.94 o 3 8 0 3806.87 3573.50 207.53 o 4 8 0 4210.15 4243.19 235.77 o 5 8 0 6749.30 6250.54 311.93 o 6 8 0 1839.26 1715.23 220.36 o 7 8 0 5062.02 5058.36 267.49 o 8 8 0 9.52 10.16 101.87 o 9 8 0 4701.75 4887.43 263.86 o 10 8 0 291.06 192.04 81.50 o 11 8 0 2551.60 2379.41 248.43 o 12 8 0 2157.68 2100.86 162.99 o 13 8 0 1048.14 972.41 182.94 o 14 8 0 794.21 908.93 121.11 o 15 8 0 1317.25 1442.74 201.65 o 16 8 0 2919.84 2715.02 274.41 o 17 8 0 215.39 137.21 130.97 o 18 8 0 4466.52 4376.05 380.44 o 19 8 0 181.25 116.42 139.29 o 1 9 0 6430.79 6742.86 342.42 o 2 9 0 264.20 317.70 91.10 o 3 9 0 4282.11 3882.17 238.03 o 4 9 0 1017.48 1100.12 124.95 o 5 9 0 2173.04 2279.55 198.53 o 6 9 0 2604.98 2497.74 181.54 o 7 9 0 355.50 378.17 94.04 o 8 9 0 2615.30 2558.24 184.37 o 9 9 0 13.01 -33.16 72.75 o 10 9 0 954.78 891.52 122.58 o 11 9 0 182.95 203.44 93.13 o 12 9 0 492.38 622.65 117.78 o 13 9 0 1231.00 1211.47 283.77 o 14 9 0 497.90 691.02 255.70 o 15 9 0 1398.34 1434.43 218.28 o 0 10 0 1700.33 1937.52 243.23 o 1 10 0 106.80 50.14 86.69 o 2 10 0 1766.75 1810.94 166.61 o 3 10 0 292.24 273.17 102.16 o 4 10 0 2028.94 2274.59 185.43 o 5 10 0 679.23 770.94 125.63 o 6 10 0 2099.14 2570.96 196.39 o 7 10 0 985.82 819.02 129.13 o 8 10 0 317.59 212.74 98.75 o 9 10 0 2119.11 2366.72 190.16 o 10 10 0 11.09 -82.41 82.41 o 11 10 0 2469.11 2372.01 196.98 o -28 1 1 58.92 128.54 122.42 o -27 1 1 681.98 568.26 211.01 o -26 1 1 33.15 -101.19 226.60 o -25 1 1 4.07 -4.20 115.38 o -24 1 1 417.31 525.81 118.82 o -23 1 1 426.74 321.66 107.28 o -22 1 1 712.02 625.68 117.35 o -21 1 1 91.76 60.34 80.02 o -20 1 1 21.33 -71.85 71.85 o -19 1 1 143.01 145.52 77.91 o -18 1 1 3704.38 3727.87 229.30 o -17 1 1 221.82 257.84 39.55 o -16 1 1 2887.03 3192.28 109.14 o -15 1 1 155.11 142.47 29.21 o -14 1 1 1701.11 1746.26 82.95 o -13 1 1 245.83 283.89 29.82 o -12 1 1 3617.18 3923.52 177.60 o -11 1 1 708.26 839.78 39.61 o -10 1 1 5604.08 5991.33 331.58 o -9 1 1 4890.94 4757.39 251.45 o -8 1 1 51.29 57.05 14.68 o -7 1 1 2433.60 2464.07 88.22 o -6 1 1 226.17 194.68 15.99 o -5 1 1 20510.45 21137.52 555.65 o -4 1 1 5922.93 6022.40 162.70 o -3 1 1 1981.91 1909.73 62.20 o -2 1 1 7424.29 7976.78 239.25 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129.59 o -24 2 1 5.60 28.32 93.77 o -23 2 1 1236.04 1213.12 150.41 o -22 2 1 418.77 488.18 111.60 o -21 2 1 390.18 438.18 105.81 o -20 2 1 451.65 424.56 101.40 o -19 2 1 97.60 121.34 72.92 o -18 2 1 1449.67 1506.73 134.50 o -17 2 1 21.56 22.63 33.35 o -16 2 1 2252.51 2395.67 91.65 o -15 2 1 11.49 12.84 26.35 o -14 2 1 962.57 826.64 46.84 o -13 2 1 186.28 229.99 29.07 o -12 2 1 1362.71 1300.45 55.56 o -11 2 1 1553.55 1389.88 55.34 o -10 2 1 2222.36 2328.08 86.66 o -9 2 1 485.62 356.21 45.04 o -8 2 1 430.73 474.50 38.41 o -7 2 1 2975.06 3023.53 103.46 o -6 2 1 262.25 294.67 19.61 o -5 2 1 1622.18 1677.73 54.28 o -4 2 1 394.71 444.98 21.53 o -3 2 1 135.82 116.15 14.53 o -2 2 1 58.70 54.42 12.62 o -1 2 1 12668.53 13170.71 439.45 o 0 2 1 972.60 961.49 44.74 o 1 2 1 450.13 515.05 24.61 o 2 2 1 89.93 140.69 16.81 o 3 2 1 13.90 52.26 11.90 o 4 2 1 2190.11 2263.20 76.17 o 5 2 1 2913.21 2899.70 109.62 o 6 2 1 3095.53 3141.55 103.88 o 7 2 1 10939.31 12074.00 326.17 o 8 2 1 3825.22 4137.59 121.21 o 9 2 1 921.66 791.93 36.87 o 10 2 1 797.04 816.63 43.20 o 11 2 1 282.37 260.70 43.12 o 12 2 1 2224.67 2065.44 75.71 o 13 2 1 5472.68 5635.40 218.27 o 14 2 1 1944.32 1846.31 206.23 o 15 2 1 2534.75 2135.72 118.98 o 16 2 1 2023.30 2074.68 83.72 o 17 2 1 176.24 123.34 42.74 o 18 2 1 561.94 541.52 57.14 o 19 2 1 1.34 47.48 52.15 o 20 2 1 299.62 338.15 91.10 o 21 2 1 64.14 124.33 87.38 o 22 2 1 220.41 173.56 90.32 o 23 2 1 624.11 587.43 121.98 o 24 2 1 151.13 170.29 100.30 o 25 2 1 295.70 229.38 106.89 o 26 2 1 112.72 132.17 111.26 o 27 2 1 383.36 498.68 179.82 o 28 2 1 26.32 -72.41 104.09 o -27 3 1 8.49 -46.96 212.05 o -26 3 1 1186.00 1189.61 173.41 o -25 3 1 214.53 251.34 147.60 o -24 3 1 367.36 455.52 154.88 o -23 3 1 43.08 157.82 104.34 o -22 3 1 369.73 556.58 120.54 o -21 3 1 92.90 29.69 97.71 o -20 3 1 3021.52 2955.69 224.52 o -19 3 1 768.48 916.57 119.04 o -18 3 1 1183.70 1167.97 72.95 o -17 3 1 1301.47 1393.16 87.02 o -16 3 1 1243.55 1187.21 63.12 o -15 3 1 3199.07 3166.52 112.26 o 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