#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224306.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_2224306_Fobs loop_ _publ_author_name 'Tadbuppa, Primjira P.' 'Tiekink, Edward R. T.' _publ_section_title ; [(Z)-N-(4-Chlorophenyl)-O-methylthiocarbamato-\kS](triphenylphosphine-\kP)gold(I) ; _journal_coeditor_code HY2256 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1700 _journal_volume 65 _journal_year 2009 _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 104.156 _cell_angle_gamma 90.000 _cell_length_a 9.1781 _cell_length_b 17.5679 _cell_length_c 15.5384 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hy2256Isup2.hkl _[local]_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 385.18 _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 148363.77 143414.27 4650.16 o 4 0 0 27247.82 28914.38 781.54 o 6 0 0 2710.27 2643.58 137.45 o 8 0 0 4486.11 4444.24 356.71 o 10 0 0 3920.89 3910.43 335.18 o 1 1 0 205.49 207.19 11.56 o 2 1 0 125863.89 131165.20 2457.21 o 3 1 0 9653.50 9701.15 191.09 o 4 1 0 5671.49 5428.66 128.73 o 5 1 0 1230.95 1235.29 55.80 o 6 1 0 10903.02 11166.50 341.22 o 7 1 0 1429.91 1269.46 238.00 o 8 1 0 5605.04 5237.45 201.15 o 9 1 0 151.04 180.86 69.89 o 10 1 0 23.80 -27.00 94.92 o 11 1 0 154.39 149.63 114.68 o 0 2 0 49804.27 48210.16 1281.81 o 1 2 0 5733.31 6219.09 133.66 o 2 2 0 762.42 799.88 46.52 o 3 2 0 2208.50 2298.89 63.51 o 4 2 0 38747.34 40651.67 853.94 o 5 2 0 9803.76 9619.84 220.14 o 6 2 0 4438.36 4295.68 151.82 o 7 2 0 869.68 891.69 63.83 o 8 2 0 3092.61 2828.36 308.38 o 9 2 0 1607.82 1577.00 115.45 o 10 2 0 2745.07 2964.03 206.59 o 11 2 0 213.81 114.72 115.46 o 1 3 0 3753.18 3756.30 77.61 o 2 3 0 6263.09 6394.00 143.95 o 3 3 0 22306.10 22824.47 484.47 o 4 3 0 282.88 280.82 29.17 o 5 3 0 16.69 -21.57 25.37 o 6 3 0 11025.14 11065.46 255.63 o 7 3 0 13224.27 12468.21 328.30 o 8 3 0 4768.28 4785.40 188.90 o 9 3 0 586.37 530.34 129.50 o 10 3 0 97.52 180.04 88.42 o 11 3 0 2110.97 2550.82 217.33 o 0 4 0 1315.01 1366.58 56.76 o 1 4 0 15678.57 16030.69 339.11 o 2 4 0 8417.02 9344.31 205.70 o 3 4 0 2321.20 2312.28 65.47 o 4 4 0 151.41 340.97 52.35 o 5 4 0 20881.62 21211.47 460.31 o 6 4 0 1995.70 1959.48 72.05 o 7 4 0 4.20 13.38 62.25 o 8 4 0 257.86 197.89 77.22 o 9 4 0 9174.54 9176.79 322.55 o 10 4 0 691.78 797.27 106.35 o 11 4 0 722.73 636.53 212.01 o 1 5 0 33083.66 33638.43 1635.57 o 2 5 0 1330.47 1279.97 44.63 o 3 5 0 53771.10 56988.51 1190.97 o 4 5 0 8918.78 9459.09 215.87 o 5 5 0 45.03 91.20 28.87 o 6 5 0 307.11 304.52 40.41 o 7 5 0 19479.88 19776.65 704.72 o 8 5 0 264.53 350.40 130.63 o 9 5 0 1461.57 1416.42 113.84 o 10 5 0 40.17 121.17 83.44 o 11 5 0 2100.97 2089.64 202.13 o 0 6 0 261.46 316.74 64.89 o 1 6 0 74240.60 76261.39 1575.63 o 2 6 0 6661.31 7145.16 164.93 o 3 6 0 7032.65 7583.59 175.31 o 4 6 0 9237.30 9341.73 214.35 o 5 6 0 36797.56 37982.61 807.93 o 6 6 0 247.20 231.97 60.97 o 7 6 0 900.14 837.58 83.07 o 8 6 0 524.09 654.52 99.80 o 9 6 0 6221.49 6224.89 244.16 o 10 6 0 12.64 -44.24 83.77 o 11 6 0 675.23 697.23 127.01 o 1 7 0 20723.19 21778.25 462.50 o 2 7 0 11951.56 12384.36 309.70 o 3 7 0 34650.59 36797.43 701.19 o 4 7 0 655.36 731.67 38.99 o 5 7 0 414.40 402.55 38.36 o 6 7 0 2644.45 2406.44 136.48 o 7 7 0 11846.96 11890.07 379.25 o 8 7 0 259.45 154.46 68.76 o 9 7 0 814.34 786.02 98.46 o 10 7 0 151.60 252.12 95.06 o 11 7 0 1086.95 1170.86 142.74 o 0 8 0 44964.39 46092.54 1240.55 o 1 8 0 53872.87 54843.00 1140.76 o 2 8 0 3904.13 4142.06 125.26 o 3 8 0 174.94 253.78 38.16 o 4 8 0 13889.17 14100.80 285.27 o 5 8 0 7953.70 8056.96 226.40 o 6 8 0 2743.65 2313.53 108.17 o 7 8 0 132.22 220.15 62.10 o 8 8 0 1278.16 1213.87 139.86 o 9 8 0 1878.92 1953.14 136.42 o 10 8 0 990.88 1069.30 123.91 o 1 9 0 4066.09 4228.04 111.86 o 2 9 0 38896.39 39303.71 936.32 o 3 9 0 5728.77 5510.43 162.18 o 4 9 0 5980.66 6242.64 141.39 o 5 9 0 1059.60 1005.47 72.32 o 6 9 0 7744.51 7627.33 227.28 o 7 9 0 2013.97 1913.93 119.24 o 8 9 0 3911.40 3523.21 170.22 o 9 9 0 126.11 134.90 81.21 o 10 9 0 108.86 74.67 92.21 o 0 10 0 65239.41 67691.82 1819.04 o 1 10 0 2133.14 2024.43 70.39 o 2 10 0 5975.11 6294.51 178.83 o 3 10 0 401.19 412.37 48.10 o 4 10 0 15526.23 14438.32 453.07 o 5 10 0 63.25 76.38 41.87 o 6 10 0 6616.27 6650.49 181.71 o 7 10 0 107.54 179.99 53.05 o 8 10 0 1878.04 1806.83 128.06 o 9 10 0 2.96 68.85 81.06 o 10 10 0 2922.45 2951.43 185.04 o 1 11 0 85.46 165.49 46.73 o 2 11 0 32570.94 33432.77 807.83 o 3 11 0 388.58 338.42 50.50 o 4 11 0 5579.73 5254.23 222.20 o 5 11 0 503.99 449.39 54.30 o 6 11 0 6678.43 6566.55 181.47 o 7 11 0 131.55 157.82 63.79 o 8 11 0 5092.78 5033.51 186.76 o 9 11 0 236.94 262.28 89.11 o 10 11 0 373.53 433.39 92.62 o 0 12 0 19319.96 19787.10 688.40 o 1 12 0 192.53 229.24 49.41 o 2 12 0 2362.96 2436.30 100.48 o 3 12 0 241.84 205.39 50.43 o 4 12 0 5329.69 5459.00 214.13 o 5 12 0 3024.99 3005.20 123.48 o 6 12 0 3099.09 3002.29 126.94 o 7 12 0 22.30 32.87 60.88 o 8 12 0 2592.21 2336.71 130.36 o 9 12 0 1161.11 1275.11 117.22 o 1 13 0 1813.67 1618.72 94.24 o 2 13 0 9548.21 9495.21 265.18 o 3 13 0 3936.86 3626.35 135.90 o 4 13 0 4566.60 4602.14 162.75 o 5 13 0 1493.03 1437.87 92.89 o 6 13 0 2479.15 2371.99 117.40 o 7 13 0 5015.45 4922.33 180.54 o 8 13 0 4425.31 4674.83 185.10 o 9 13 0 41.46 119.64 89.93 o 0 14 0 5986.52 5695.52 249.51 o 1 14 0 4149.74 4187.56 149.53 o 2 14 0 4010.82 3925.35 146.05 o 3 14 0 5278.96 5266.23 176.92 o 4 14 0 696.93 718.37 73.41 o 5 14 0 10446.83 10125.14 343.15 o 6 14 0 5154.30 5028.10 216.10 o 7 14 0 20.30 131.67 87.27 o 8 14 0 13.05 21.39 95.11 o 9 14 0 2492.94 2673.31 159.90 o 1 15 0 12219.87 12080.80 380.72 o 2 15 0 871.32 989.08 81.34 o 3 15 0 18450.66 18935.45 519.42 o 4 15 0 3651.79 3685.27 151.82 o 5 15 0 483.19 518.51 89.74 o 6 15 0 3.58 -8.54 77.79 o 7 15 0 4869.97 4460.45 285.33 o 8 15 0 892.78 1021.65 173.09 o 0 16 0 800.53 1090.02 172.22 o 1 16 0 22773.84 23548.61 1206.10 o 2 16 0 2113.65 2077.10 192.03 o 3 16 0 5090.39 5108.83 306.91 o 4 16 0 486.44 437.91 82.86 o 5 16 0 12343.38 12298.22 411.07 o 6 16 0 144.71 185.47 91.64 o 7 16 0 307.97 358.36 102.33 o 8 16 0 13.64 64.91 111.37 o 1 17 0 7558.30 7681.65 343.55 o 2 17 0 2313.94 2202.95 164.50 o 3 17 0 8427.45 8542.01 309.60 o 4 17 0 292.06 305.61 87.65 o 5 17 0 484.15 454.44 96.56 o 6 17 0 145.47 117.23 95.87 o 7 17 0 2585.37 2484.45 175.26 o 0 18 0 1309.83 867.11 182.58 o 1 18 0 4761.97 4366.67 276.32 o 2 18 0 74.78 112.65 93.45 o 3 18 0 2182.73 2028.49 170.64 o 4 18 0 1468.09 1399.27 164.23 o 5 18 0 2454.03 2392.64 161.29 o 6 18 0 952.01 1075.32 133.88 o 7 18 0 64.78 -21.11 108.99 o 1 19 0 1030.03 1179.53 144.64 o 2 19 0 3395.29 3359.58 426.74 o 3 19 0 1469.83 1627.07 167.80 o 4 19 0 928.50 895.78 145.21 o 5 19 0 48.85 20.80 99.35 o 6 19 0 2045.42 1975.36 230.91 o 0 20 0 2763.43 3053.68 298.12 o 1 20 0 1127.58 1089.43 154.04 o 2 20 0 143.12 280.01 115.02 o 3 20 0 59.21 -2.59 114.69 o 4 20 0 4201.55 4153.51 259.54 o 5 20 0 356.73 408.98 149.05 o 1 21 0 8.36 35.46 117.39 o 2 21 0 5041.79 5098.37 462.17 o 3 21 0 658.07 601.14 141.59 o 4 21 0 2223.11 2384.08 666.27 o 0 22 0 4849.73 4882.18 416.39 o 1 22 0 6.66 14.91 183.67 o 2 22 0 336.78 295.59 152.79 o 3 22 0 703.82 742.95 319.10 o -11 0 1 443.08 501.41 193.48 o -9 0 1 4340.20 3842.85 310.65 o -7 0 1 11777.98 10201.76 1774.00 o -5 0 1 1847.99 1772.34 224.82 o -1 0 1 9003.42 9762.18 484.51 o 1 0 1 141390.16 131511.41 4358.65 o 3 0 1 56083.47 59074.45 1970.41 o 5 0 1 13125.82 13203.94 473.30 o 7 0 1 13029.30 12790.22 477.78 o 9 0 1 38.65 47.96 109.00 o 11 0 1 1536.09 1214.28 246.34 o -11 1 1 2511.55 2287.83 202.44 o -10 1 1 791.06 896.13 130.47 o -9 1 1 1753.41 1685.85 114.76 o -8 1 1 981.91 973.00 70.48 o -7 1 1 5347.62 5141.90 138.59 o -6 1 1 140.24 169.19 30.13 o -5 1 1 17087.53 17013.76 333.80 o -4 1 1 674.49 713.26 29.12 o -3 1 1 5547.50 6080.67 124.67 o -2 1 1 16214.54 17388.43 331.16 o -1 1 1 69457.56 70995.42 1649.88 o 0 1 1 5551.51 -4.36 10.90 o 1 1 1 10186.30 10839.08 370.13 o 2 1 1 676.85 652.37 38.59 o 3 1 1 48333.01 52038.83 1431.99 o 4 1 1 502.69 391.28 58.68 o 5 1 1 24762.75 23980.29 1002.13 o 6 1 1 34.96 51.31 36.21 o 7 1 1 287.05 287.69 48.39 o 8 1 1 1700.92 1465.91 269.71 o 9 1 1 4125.07 4093.76 183.24 o 10 1 1 121.22 148.25 103.47 o 11 1 1 525.48 562.51 142.74 o -11 2 1 69.96 185.58 120.40 o -10 2 1 40.96 171.89 95.29 o -9 2 1 3592.19 3655.80 216.04 o -8 2 1 1828.54 1861.16 111.04 o -7 2 1 10647.55 10643.77 249.91 o -6 2 1 33.32 23.16 31.55 o -5 2 1 87.68 97.77 22.72 o -4 2 1 12575.03 12166.13 240.09 o -3 2 1 38596.41 40729.30 770.57 o -2 2 1 5489.77 5479.93 123.06 o -1 2 1 3878.65 4121.76 103.65 o 0 2 1 593.88 653.24 26.29 o 1 2 1 55055.26 56216.55 1165.82 o 2 2 1 13021.93 13660.73 330.71 o 3 2 1 21085.22 21981.79 528.57 o 4 2 1 7108.45 7573.72 198.16 o 5 2 1 4285.06 4065.91 123.10 o 6 2 1 4232.61 3702.90 124.01 o 7 2 1 4276.97 4425.13 146.27 o 8 2 1 829.72 897.97 72.78 o 9 2 1 311.54 421.25 78.99 o 10 2 1 1325.22 1237.98 269.51 o 11 2 1 2013.87 1888.75 204.92 o -11 3 1 1024.25 1081.71 161.51 o -10 3 1 3926.86 4006.86 191.27 o -9 3 1 1027.17 1063.14 99.14 o -8 3 1 186.67 190.10 62.99 o -7 3 1 1497.39 1482.09 67.59 o -6 3 1 20297.28 20168.65 441.25 o -5 3 1 24934.88 26131.94 559.59 o -4 3 1 9524.26 9616.90 216.20 o -3 3 1 13794.50 14540.70 312.91 o -2 3 1 11157.25 11578.43 281.93 o -1 3 1 7993.29 8676.70 168.74 o 0 3 1 12661.99 13303.44 315.25 o 1 3 1 179.62 236.45 28.92 o 2 3 1 32.12 59.83 13.35 o 3 3 1 16720.89 17760.35 381.00 o 4 3 1 19082.77 19616.55 478.83 o 5 3 1 8034.58 7972.27 213.60 o 6 3 1 2303.74 2282.98 91.34 o 7 3 1 572.34 575.83 56.91 o 8 3 1 6498.20 6453.23 236.53 o 9 3 1 1977.87 2176.79 155.81 o 10 3 1 835.63 997.40 115.46 o 11 3 1 36.46 30.73 119.73 o -11 4 1 1.73 15.87 107.38 o -10 4 1 217.30 229.62 88.18 o -9 4 1 683.68 622.35 88.98 o -8 4 1 13536.60 13659.49 780.18 o -7 4 1 1810.40 1835.70 88.95 o -6 4 1 2371.15 2325.31 79.90 o -5 4 1 482.43 567.22 37.62 o -4 4 1 17301.85 17644.15 381.52 o -3 4 1 205.17 275.69 30.12 o -2 4 1 4271.81 4236.70 123.95 o -1 4 1 19452.02 20941.73 443.52 o 0 4 1 21725.99 23653.33 638.05 o 1 4 1 18790.28 19639.55 371.58 o 2 4 1 67231.86 71596.70 1462.52 o 3 4 1 4377.61 4188.11 104.32 o 4 4 1 2632.38 2593.42 86.26 o 5 4 1 22.50 60.19 31.39 o 6 4 1 21113.13 20535.90 533.67 o 7 4 1 1344.00 1312.09 90.86 o 8 4 1 3840.92 3686.65 163.53 o 9 4 1 2.16 68.80 73.42 o 10 4 1 3194.54 3095.51 170.53 o 11 4 1 340.35 403.03 137.72 o -11 5 1 17.91 123.96 124.68 o -10 5 1 5745.68 6146.63 252.64 o -9 5 1 29.51 82.83 66.79 o -8 5 1 10.22 40.34 52.03 o -7 5 1 20.28 60.57 48.43 o -6 5 1 29622.80 29749.33 639.94 o -5 5 1 8.57 28.14 29.18 o -4 5 1 10807.41 10297.56 264.90 o -3 5 1 691.52 687.20 41.39 o -2 5 1 9339.39 9560.42 209.75 o -1 5 1 806.73 813.55 33.29 o 0 5 1 18894.98 19539.75 465.35 o 1 5 1 110.63 91.55 30.85 o 2 5 1 7471.65 7789.24 145.17 o 3 5 1 350.76 473.83 30.42 o 4 5 1 50478.54 53918.48 1132.86 o 5 5 1 1809.11 1736.70 71.58 o 6 5 1 5113.74 4904.51 151.18 o 7 5 1 77.73 65.15 59.10 o 8 5 1 7533.48 7209.48 258.25 o 9 5 1 125.17 74.25 76.79 o 10 5 1 3463.84 3373.93 180.49 o 11 5 1 5.71 120.99 124.27 o -11 6 1 85.74 81.34 104.21 o -10 6 1 77.25 114.38 82.31 o -9 6 1 26.93 -73.08 63.94 o -8 6 1 10179.01 9996.70 283.40 o -7 6 1 1555.05 1617.90 90.10 o -6 6 1 751.33 719.67 62.23 o -5 6 1 4915.08 5173.84 156.85 o -4 6 1 29041.22 30942.53 743.84 o -3 6 1 436.47 441.60 33.80 o -2 6 1 25831.33 26509.65 554.38 o -1 6 1 988.85 1100.06 49.14 o 0 6 1 12625.31 13238.24 321.85 o 1 6 1 1760.96 1754.94 79.92 o 2 6 1 65710.91 68839.86 1281.13 o 3 6 1 1272.90 1337.05 99.83 o 4 6 1 1363.28 1380.95 53.21 o 5 6 1 6044.01 6055.77 172.94 o 6 6 1 14121.43 13172.75 987.75 o 7 6 1 224.31 187.17 74.45 o 8 6 1 3311.70 3172.46 227.00 o 9 6 1 143.92 95.66 75.62 o 10 6 1 1984.59 2056.30 187.04 o -11 7 1 397.35 480.53 123.18 o -10 7 1 1946.22 2102.66 165.19 o -9 7 1 763.82 792.55 100.59 o -8 7 1 13.82 54.20 56.71 o -7 7 1 126.51 35.96 51.76 o -6 7 1 12182.70 12359.28 380.22 o -5 7 1 5507.49 5434.48 165.72 o -4 7 1 5753.02 5581.27 162.38 o -3 7 1 966.88 883.23 45.54 o -2 7 1 22012.17 21773.85 526.57 o -1 7 1 21717.27 22506.04 544.07 o 0 7 1 57767.32 60516.01 1417.02 o 1 7 1 528.17 514.79 40.14 o 2 7 1 772.55 862.94 39.22 o 3 7 1 10012.33 10213.67 190.41 o 4 7 1 23964.45 24862.30 536.56 o 5 7 1 1559.09 1605.61 70.14 o 6 7 1 2452.14 2265.18 115.63 o 7 7 1 554.09 577.47 75.90 o 8 7 1 3092.35 3076.25 153.38 o 9 7 1 345.05 338.62 86.36 o 10 7 1 2038.39 2042.58 152.14 o -10 8 1 207.54 190.60 97.57 o -9 8 1 885.12 912.50 107.96 o -8 8 1 3724.86 3871.62 192.73 o -7 8 1 3608.69 3422.62 133.36 o -6 8 1 1886.60 1561.17 85.24 o -5 8 1 21.44 10.46 39.50 o -4 8 1 8957.48 9541.84 223.82 o -3 8 1 25945.54 27235.24 576.80 o -2 8 1 17790.53 19408.44 474.09 o -1 8 1 1220.65 1202.09 48.06 o 0 8 1 5971.41 5929.88 160.65 o 1 8 1 35977.68 37711.57 790.74 o 2 8 1 22974.48 23161.20 493.76 o 3 8 1 8688.94 8510.12 179.07 o 4 8 1 914.49 875.26 42.31 o 5 8 1 2928.11 2935.96 131.04 o 6 8 1 1886.28 1965.00 156.15 o 7 8 1 1835.66 1809.82 113.49 o 8 8 1 814.59 975.30 101.43 o 9 8 1 102.70 160.07 84.01 o 10 8 1 72.74 -30.60 86.64 o -10 9 1 408.61 362.70 107.05 o -9 9 1 587.89 717.20 101.96 o -8 9 1 400.47 243.99 67.89 o -7 9 1 1561.40 1487.22 92.02 o -6 9 1 166.06 252.96 56.69 o -5 9 1 12624.81 11294.70 497.05 o -4 9 1 2447.21 2545.01 126.48 o -3 9 1 74.11 46.86 34.23 o -2 9 1 3847.94 3633.34 116.64 o -1 9 1 47024.38 47627.11 1004.72 o 0 9 1 10982.19 11047.70 279.79 o 1 9 1 7356.05 7194.55 171.04 o 2 9 1 1513.16 1698.86 62.05 o 3 9 1 19572.06 19580.83 385.85 o 4 9 1 8254.38 8448.13 184.43 o 5 9 1 10916.33 10623.70 380.98 o 6 9 1 513.17 467.84 68.86 o 7 9 1 526.76 435.02 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