#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/06/2200649.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_2200649_Fobs loop_ _publ_author_name 'Ho, Soo Yei' 'Tiekink, Edward R. T.' _publ_section_title ; Chloro[tris(p-methoxyphenyl)phosphine]gold(I) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m549 _journal_page_last m550 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.504 _cell_angle_gamma 90.000 _cell_length_a 14.2875 _cell_length_b 14.5396 _cell_length_c 20.2212 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.7111 _[local]_cod_data_source_file ci6073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [(MeOC6H4)3PAuCl]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 720.94 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 302003.88 311739.13 9463.76 o 4 0 0 86168.17 91832.35 958.13 o 6 0 0 45050.25 50087.58 1611.89 o 8 0 0 1444.56 1200.47 113.19 o 10 0 0 10906.31 10513.57 309.59 o 12 0 0 33147.73 32567.04 569.18 o 14 0 0 20189.72 22209.54 1200.35 o 16 0 0 11995.58 12226.70 573.38 o 18 0 0 2983.05 3551.37 688.31 o 1 1 0 2116.08 2630.67 95.60 o 3 1 0 239.39 307.96 38.34 o 5 1 0 18528.54 18600.10 209.76 o 7 1 0 6061.43 5946.91 189.52 o 9 1 0 16099.54 15108.21 240.21 o 11 1 0 9918.99 9141.93 219.77 o 13 1 0 884.02 938.42 134.35 o 15 1 0 737.99 561.33 186.27 o 17 1 0 57.66 5.44 175.26 o 19 1 0 34.01 143.49 260.03 o 0 2 0 125842.70 164054.59 1331.31 o 2 2 0 132611.05 141780.00 6533.52 o 4 2 0 69751.45 76203.42 489.18 o 6 2 0 2836.86 3046.29 190.75 o 8 2 0 15098.68 14948.69 275.87 o 10 2 0 19947.30 18942.04 574.67 o 12 2 0 29065.07 30357.74 1328.16 o 14 2 0 24719.72 24618.42 531.95 o 16 2 0 11982.38 11565.87 502.68 o 18 2 0 4272.26 4357.76 520.78 o 1 3 0 47127.70 56026.38 1343.76 o 3 3 0 25969.88 26470.79 350.54 o 5 3 0 78598.62 83712.57 934.61 o 7 3 0 92337.53 92378.05 1963.51 o 9 3 0 65340.36 62050.21 794.99 o 11 3 0 26023.57 25025.74 620.40 o 13 3 0 9512.54 9288.17 337.59 o 15 3 0 250.37 300.03 155.98 o 17 3 0 1496.28 1782.56 275.60 o 19 3 0 5491.06 6483.53 648.76 o 0 4 0 44341.45 51577.21 599.79 o 2 4 0 25483.29 25685.37 366.50 o 4 4 0 270.46 367.12 74.71 o 6 4 0 49.57 119.97 51.87 o 8 4 0 90.12 35.94 65.36 o 10 4 0 12743.99 12253.89 343.56 o 12 4 0 15014.25 13743.85 409.69 o 14 4 0 4101.71 4354.82 275.00 o 16 4 0 4379.48 4467.16 524.26 o 18 4 0 1026.05 1170.31 258.51 o 1 5 0 912.07 887.88 189.71 o 3 5 0 69487.66 82382.21 9654.01 o 5 5 0 69311.41 65855.69 3285.45 o 7 5 0 102849.04 104867.53 2162.28 o 9 5 0 81217.69 77919.93 2332.28 o 11 5 0 25428.30 23546.39 515.18 o 13 5 0 10971.36 10716.68 381.75 o 15 5 0 5.29 108.15 153.37 o 17 5 0 3546.26 3697.04 362.77 o 19 5 0 4308.23 4807.52 423.40 o 0 6 0 3407.87 3724.21 226.90 o 2 6 0 3631.26 3950.00 288.90 o 4 6 0 497.44 583.19 114.89 o 6 6 0 4804.12 4782.51 247.65 o 8 6 0 2987.97 3083.45 236.78 o 10 6 0 8375.30 8096.39 301.21 o 12 6 0 8798.23 7896.05 330.56 o 14 6 0 635.95 757.60 188.65 o 16 6 0 1505.91 1473.70 222.87 o 18 6 0 389.29 431.55 221.91 o 1 7 0 1365.34 1004.04 330.05 o 3 7 0 59710.83 63398.49 772.61 o 5 7 0 119365.70 124574.48 2413.74 o 7 7 0 78632.58 82425.95 2153.61 o 9 7 0 57716.73 54355.14 700.74 o 11 7 0 35200.02 33079.70 598.71 o 13 7 0 7057.39 6657.14 328.52 o 15 7 0 13.15 92.12 151.71 o 17 7 0 649.69 1076.65 268.10 o 0 8 0 123983.16 127551.26 1638.92 o 2 8 0 93915.92 97417.73 2196.97 o 4 8 0 27423.49 27280.09 557.74 o 6 8 0 613.14 475.99 145.00 o 8 8 0 112.30 83.08 102.33 o 10 8 0 4298.24 3952.39 259.10 o 12 8 0 14783.02 13955.40 438.02 o 14 8 0 5333.02 5326.99 387.89 o 16 8 0 3872.71 4034.91 370.75 o 18 8 0 1250.77 1486.73 298.97 o 1 9 0 797.06 933.35 83.85 o 3 9 0 6457.42 6123.56 212.00 o 5 9 0 22782.72 22146.27 554.44 o 7 9 0 7095.93 6390.32 277.67 o 9 9 0 10956.91 10268.67 364.63 o 11 9 0 4462.83 4148.17 283.02 o 13 9 0 203.31 172.33 166.71 o 15 9 0 1.49 -83.70 143.98 o 17 9 0 717.37 892.02 266.53 o 0 10 0 164225.36 166542.22 1153.40 o 2 10 0 103005.89 102471.34 2036.26 o 4 10 0 81786.33 80925.51 878.31 o 6 10 0 9569.98 8906.57 311.58 o 8 10 0 2055.64 1966.87 193.90 o 10 10 0 13716.37 12349.11 422.07 o 12 10 0 11078.39 10063.92 517.28 o 14 10 0 10656.81 10728.86 572.42 o 16 10 0 7497.82 8155.71 565.35 o 1 11 0 23.86 3.14 52.91 o 3 11 0 1208.66 994.69 132.04 o 5 11 0 117.90 162.19 111.97 o 7 11 0 558.36 629.19 151.56 o 9 11 0 2540.44 2186.59 218.71 o 11 11 0 781.39 644.34 218.00 o 13 11 0 1340.07 1156.95 217.40 o 15 11 0 598.68 611.71 210.49 o 0 12 0 77332.38 75727.00 1895.95 o 2 12 0 44865.96 41883.61 1574.89 o 4 12 0 8604.19 8362.86 363.84 o 6 12 0 2014.88 1925.18 224.22 o 8 12 0 1758.27 1572.63 232.34 o 10 12 0 8056.97 7487.30 436.23 o 12 12 0 14887.39 14282.28 509.75 o 14 12 0 11802.30 12427.30 512.30 o 1 13 0 1099.87 1110.97 124.97 o 3 13 0 4522.16 4409.71 259.14 o 5 13 0 4718.28 4306.59 258.34 o 7 13 0 14745.79 13697.40 912.45 o 9 13 0 10438.78 9512.40 469.24 o 11 13 0 6856.35 6317.78 433.60 o 13 13 0 1701.10 1811.25 260.19 o 15 13 0 145.48 -3.57 231.91 o 0 14 0 11104.15 12294.74 782.72 o 2 14 0 9972.97 9256.73 648.57 o 4 14 0 6070.20 5704.92 282.53 o 6 14 0 1193.27 1243.34 178.20 o 8 14 0 15.37 94.65 136.80 o 10 14 0 1379.97 1268.84 214.85 o 12 14 0 3608.97 3653.49 313.40 o 14 14 0 3791.07 4853.83 474.90 o 1 15 0 1064.48 1322.20 257.17 o 3 15 0 5291.73 5736.14 354.92 o 5 15 0 15339.05 14865.31 448.05 o 7 15 0 23616.14 22969.86 571.92 o 9 15 0 13040.54 12952.27 471.43 o 11 15 0 6691.83 6896.44 385.38 o 13 15 0 1088.44 1112.44 304.94 o 0 16 0 4.50 87.18 297.33 o 2 16 0 33.75 133.01 222.78 o 4 16 0 4.50 -1.39 117.18 o 6 16 0 1039.56 1131.55 167.65 o 8 16 0 1815.25 2080.87 238.73 o 10 16 0 68.11 -73.22 144.75 o 12 16 0 23.96 41.58 189.63 o 1 17 0 851.33 1067.57 283.65 o 3 17 0 9936.14 12479.93 1056.16 o 5 17 0 17276.26 22067.46 2499.68 o 7 17 0 16128.24 16538.20 686.20 o 9 17 0 10693.61 10899.00 606.94 o 0 18 0 5693.70 6845.77 759.69 o 2 18 0 9301.18 11741.10 686.45 o 4 18 0 3737.46 4061.13 614.07 o 6 18 0 766.25 946.23 401.83 o 8 18 0 25.40 206.02 240.21 o 1 19 0 609.96 548.40 394.79 o 3 19 0 2025.56 2312.95 541.17 o 5 19 0 5829.29 7367.71 769.40 o 7 19 0 5163.61 6220.85 727.52 o 4 20 0 4536.95 5768.38 749.60 o -19 1 1 5300.56 5357.32 866.19 o -17 1 1 5493.79 5838.46 399.72 o -15 1 1 2598.13 2462.01 251.56 o -13 1 1 653.73 694.30 138.60 o -11 1 1 3396.17 3195.55 166.36 o -9 1 1 65131.60 66606.89 534.42 o -7 1 1 103429.20 106123.21 1106.56 o -5 1 1 264088.19 276742.41 3004.84 o -3 1 1 411854.13 422810.28 5939.63 o -1 1 1 64654.59 73069.09 1004.17 o 1 1 1 4619.33 5586.51 119.43 o 3 1 1 11190.61 11035.66 701.81 o 5 1 1 86171.45 88678.26 554.60 o 7 1 1 224711.89 219524.88 2506.71 o 9 1 1 133418.41 138593.55 2159.91 o 11 1 1 59503.13 60385.00 1328.84 o 13 1 1 20646.32 18706.91 424.49 o 15 1 1 1280.89 1129.32 178.68 o 17 1 1 14.96 67.35 252.71 o 19 1 1 542.71 652.92 330.19 o -18 2 1 355.29 267.11 203.23 o -16 2 1 2649.03 2909.69 319.13 o -14 2 1 10248.54 9653.63 421.76 o -12 2 1 11794.71 11063.93 331.10 o -10 2 1 7215.64 7248.44 222.55 o -8 2 1 2452.79 2427.72 123.99 o -6 2 1 410.59 432.42 57.24 o -4 2 1 33841.52 37457.35 699.85 o -2 2 1 15844.91 17020.66 237.77 o 0 2 1 180268.31 180428.03 3767.21 o 2 2 1 106045.89 116074.32 2158.50 o 4 2 1 83979.77 89988.62 583.73 o 6 2 1 27279.80 27021.23 365.00 o 8 2 1 6826.69 6186.40 169.17 o 10 2 1 5193.35 5386.77 145.19 o 12 2 1 571.29 534.13 96.96 o 14 2 1 2149.62 2033.09 203.20 o 16 2 1 4400.11 4123.17 336.26 o 18 2 1 1960.51 1911.12 402.60 o -19 3 1 3663.26 4179.95 387.70 o -17 3 1 4593.86 5299.49 545.07 o -15 3 1 1589.76 1905.21 255.20 o -13 3 1 241.98 214.92 125.48 o -11 3 1 575.60 582.01 100.81 o -9 3 1 10869.22 10030.19 294.37 o -7 3 1 64362.99 67163.11 480.76 o -5 3 1 99091.85 104464.95 1296.75 o -3 3 1 181188.95 196443.11 1274.49 o -1 3 1 29865.32 34601.34 577.05 o 1 3 1 23716.36 28676.67 608.20 o 3 3 1 6843.15 6973.35 192.97 o 5 3 1 30251.04 30962.24 353.69 o 7 3 1 35487.36 33691.24 516.75 o 9 3 1 32588.61 32101.08 393.80 o 11 3 1 11154.59 11037.44 273.25 o 13 3 1 5923.50 5768.01 354.08 o 15 3 1 1428.10 1353.82 192.12 o 17 3 1 293.94 512.61 214.94 o 19 3 1 1440.57 1603.44 409.50 o -18 4 1 3889.44 3875.84 367.76 o -16 4 1 13853.47 14964.66 600.29 o -14 4 1 30402.18 29952.74 597.09 o -12 4 1 79484.41 78283.25 1320.31 o -10 4 1 61709.58 56769.64 1638.51 o -8 4 1 45873.99 50862.83 2232.99 o -6 4 1 4168.22 5239.89 115.36 o -4 4 1 34490.27 38099.68 669.52 o -2 4 1 98663.85 104742.47 1136.63 o 0 4 1 165011.58 172610.09 3241.55 o 2 4 1 60075.94 65585.66 883.61 o 4 4 1 90287.34 90619.06 1095.18 o 6 4 1 36401.85 37720.30 682.53 o 8 4 1 19146.00 19328.39 457.58 o 10 4 1 243.63 240.08 91.91 o 12 4 1 16831.01 17128.92 442.49 o 14 4 1 15328.80 15733.76 457.58 o 16 4 1 15728.15 17066.52 509.27 o 18 4 1 12075.19 13359.36 497.72 o -19 5 1 181.31 349.53 223.63 o -17 5 1 315.31 412.36 229.39 o -15 5 1 110.03 149.48 182.97 o -13 5 1 480.86 356.30 141.16 o -11 5 1 213.69 154.25 118.62 o -9 5 1 5175.08 5092.33 253.81 o -7 5 1 884.03 1135.53 74.63 o -5 5 1 3467.10 3709.67 128.94 o -3 5 1 6328.96 7073.69 284.38 o -1 5 1 3718.10 3203.18 991.08 o 1 5 1 64.73 350.25 38.00 o 3 5 1 3086.83 3359.01 182.43 o 5 5 1 391.98 444.91 96.63 o 7 5 1 2828.45 2923.18 131.97 o 9 5 1 195.54 291.91 129.92 o 11 5 1 495.92 538.84 137.29 o 13 5 1 29.88 42.00 131.63 o 15 5 1 22.67 -81.71 135.80 o 17 5 1 7.07 -20.39 195.75 o -18 6 1 1132.41 1260.39 284.85 o -16 6 1 14061.92 13905.57 793.68 o -14 6 1 32574.64 32718.72 654.62 o -12 6 1 55490.64 54652.86 771.84 o -10 6 1 30052.54 28784.41 851.14 o -8 6 1 17316.00 17043.01 572.07 o -6 6 1 1150.84 1124.64 90.35 o -4 6 1 30246.23 31266.23 426.29 o -2 6 1 71307.13 74123.28 908.15 o 0 6 1 124056.48 125730.77 2033.68 o 2 6 1 153863.36 154739.36 1890.85 o 4 6 1 83526.76 81281.48 1586.95 o 6 6 1 39239.31 36557.97 844.02 o 8 6 1 12175.42 11609.06 391.79 o 10 6 1 580.43 523.65 160.74 o 12 6 1 10289.23 10865.90 394.61 o 14 6 1 27027.33 27033.24 737.67 o 16 6 1 16261.45 17085.38 844.46 o 18 6 1 5826.65 6952.99 407.82 o -17 7 1 1116.24 1130.38 273.92 o -15 7 1 817.13 847.21 235.79 o -13 7 1 492.80 465.02 157.76 o -11 7 1 419.62 429.55 132.70 o -9 7 1 1705.19 1576.42 162.99 o -7 7 1 5913.48 5386.43 213.41 o -5 7 1 38716.54 40189.03 1708.66 o -3 7 1 66205.86 67423.60 516.28 o -1 7 1 22967.10 23678.99 283.52 o 1 7 1 18819.63 20470.17 711.59 o 3 7 1 10226.67 11040.93 332.71 o 5 7 1 15178.59 14909.41 420.60 o 7 7 1 28340.36 26962.90 611.33 o 9 7 1 18280.57 17755.13 526.37 o 11 7 1 2240.39 1900.44 194.10 o 13 7 1 1079.87 862.46 177.22 o 15 7 1 33.12 87.70 154.77 o 17 7 1 42.58 138.97 175.12 o -18 8 1 642.71 656.47 257.85 o -16 8 1 1133.76 1043.33 269.42 o -14 8 1 10276.63 10556.93 414.25 o -12 8 1 13226.38 13585.99 430.36 o -10 8 1 6031.26 5698.84 276.08 o -8 8 1 7396.94 6739.65 325.03 o -6 8 1 1036.12 1083.51 109.10 o -4 8 1 24786.69 23514.91 405.59 o -2 8 1 54897.76 54580.38 631.87 o 0 8 1 164305.38 169815.00 1557.51 o 2 8 1 118530.35 124287.23 3896.19 o 4 8 1 46568.07 44325.40 1793.48 o 6 8 1 34047.93 32398.92 659.54 o 8 8 1 26550.48 25471.54 656.14 o 10 8 1 158.27 288.05 137.93 o 12 8 1 4623.46 4318.73 328.35 o 14 8 1 2407.61 2419.28 247.54 o 16 8 1 3015.25 3413.04 300.78 o -17 9 1 2021.40 2184.88 329.42 o -15 9 1 665.20 702.37 253.52 o -13 9 1 349.33 406.95 170.98 o -11 9 1 1511.85 1328.51 191.62 o -9 9 1 21381.94 19908.02 485.99 o -7 9 1 52267.19 51308.47 1641.09 o -5 9 1 101534.07 100429.92 1521.63 o -3 9 1 91353.87 92857.69 1237.74 o -1 9 1 56410.70 56343.80 715.31 o 1 9 1 16628.14 16977.37 500.23 o 3 9 1 6804.44 6305.90 184.27 o 5 9 1 43513.81 44012.57 764.34 o 7 9 1 62783.91 60334.35 2623.13 o 9 9 1 43788.73 44998.31 2701.21 o 11 9 1 28661.54 27282.84 759.33 o 13 9 1 8996.61 8791.82 409.15 o 15 9 1 2045.57 2102.89 274.64 o 17 9 1 242.22 344.19 216.14 o -16 10 1 114.59 -131.23 219.41 o -14 10 1 560.67 845.61 221.73 o -12 10 1 827.24 810.56 189.06 o -10 10 1 936.60 676.99 162.30 o -8 10 1 9383.82 8659.13 336.41 o -6 10 1 6768.05 6312.46 274.19 o -4 10 1 1435.52 1200.84 136.36 o -2 10 1 253.05 253.40 73.49 o 0 10 1 522.35 527.06 79.14 o 2 10 1 3784.28 4118.19 183.51 o 4 10 1 4855.36 4814.91 302.44 o 6 10 1 36.71 84.47 143.93 o 8 10 1 1138.05 1072.41 173.72 o 10 10 1 354.15 377.47 151.85 o 12 10 1 1321.10 1369.10 212.78 o 14 10 1 824.16 828.68 215.80 o 16 10 1 84.59 53.81 188.05 o -15 11 1 2002.32 1766.07 481.59 o -13 11 1 55.54 51.82 171.02 o -11 11 1 2940.21 2621.81 249.05 o -9 11 1 26041.60 24320.55 561.28 o -7 11 1 60667.04 61246.72 1760.69 o -5 11 1 75113.71 71276.92 813.43 o -3 11 1 63144.58 61151.61 1085.99 o -1 11 1 41308.20 42184.34 470.31 o 1 11 1 2661.19 2840.66 176.21 o 3 11 1 1534.76 1646.73 199.10 o 5 11 1 35114.84 32861.35 1644.06 o 7 11 1 73190.03 71131.59 1176.75 o 9 11 1 29145.31 27198.67 1662.62 o 11 11 1 24291.11 23923.01 684.78 o 13 11 1 10821.08 10577.97 456.30 o 15 11 1 1519.95 2103.09 280.55 o -16 12 1 478.31 683.18 292.94 o -14 12 1 1407.56 1008.80 294.49 o -12 12 1 2886.29 2912.94 334.07 o -10 12 1 1895.40 1690.31 217.00 o -8 12 1 41.27 26.37 122.53 o -6 12 1 1874.75 1621.48 180.81 o -4 12 1 6653.06 6244.94 274.90 o -2 12 1 10544.56 10231.95 736.57 o 0 12 1 8413.34 8302.50 225.53 o 2 12 1 2680.65 2005.08 631.89 o 4 12 1 15599.49 15133.40 398.37 o 6 12 1 5714.60 5170.21 325.30 o 8 12 1 2941.50 2434.59 222.65 o 10 12 1 1463.82 1249.94 201.20 o 12 12 1 25.68 71.34 159.46 o 14 12 1 78.19 92.21 170.31 o -15 13 1 1245.69 1290.86 323.03 o -13 13 1 155.58 165.75 229.94 o -11 13 1 1066.33 1068.86 202.94 o -9 13 1 6820.19 6555.21 352.83 o -7 13 1 17949.86 16938.29 474.99 o -5 13 1 25772.30 25909.66 1621.26 o -3 13 1 19078.20 17379.86 1884.57 o -1 13 1 6763.46 6990.76 304.16 o 1 13 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