#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202008.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_2202008_Fobs loop_ _publ_author_name 'Ho, Soo Yei' 'Tiekink, Edward R. T.' _publ_section_title ; (O-Ethyldithiocarbonato)[tris(p-methoxyphenyl)phosphine]gold(I) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m53 _journal_page_last m54 _journal_volume 59 _journal_year 2003 _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 102.634 _cell_angle_gamma 90.000 _cell_length_a 14.7524 _cell_length_b 15.2702 _cell_length_c 22.7615 _exptl_crystal_F_000 2624.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file lh6024Isup2.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 910.99 _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 38045.20 39782.54 1236.60 o 4 0 0 303263.50 300186.75 9139.24 o 6 0 0 103385.96 108870.73 3353.53 o 8 0 0 2606.06 2750.03 172.80 o 10 0 0 188321.34 199147.61 4662.16 o 12 0 0 48243.08 46404.14 2273.02 o 14 0 0 13604.42 13443.15 886.17 o 16 0 0 22819.24 25277.91 1488.76 o 18 0 0 28.78 -354.47 354.47 o 20 0 0 5748.72 7496.97 872.87 o 1 1 0 10114.95 10940.35 215.75 o 3 1 0 19698.20 22370.98 392.19 o 5 1 0 575.42 617.68 61.32 o 7 1 0 2925.05 2873.08 108.62 o 9 1 0 7399.35 7639.78 342.14 o 11 1 0 5.15 117.35 72.61 o 13 1 0 233.89 271.21 143.44 o 15 1 0 713.81 1168.43 319.02 o 17 1 0 1284.73 1052.16 294.46 o 19 1 0 154.10 349.88 303.38 o 0 2 0 244203.23 208760.58 6186.08 o 2 2 0 2048.82 2043.19 65.21 o 4 2 0 96455.34 102441.03 2215.42 o 6 2 0 106573.75 109553.09 2119.94 o 8 2 0 23384.26 26360.32 552.52 o 10 2 0 106088.42 110830.80 2168.90 o 12 2 0 1710.47 1513.31 250.17 o 14 2 0 26238.57 25808.21 1019.78 o 16 2 0 18080.17 18538.88 845.86 o 18 2 0 85.84 -120.87 301.30 o 20 2 0 7680.48 7709.65 624.76 o 1 3 0 97685.28 99097.40 2139.97 o 3 3 0 9615.45 9572.26 209.10 o 5 3 0 1570.72 1737.56 69.74 o 7 3 0 8819.88 8902.46 286.32 o 9 3 0 31851.64 32804.71 685.74 o 11 3 0 60.00 -73.93 78.73 o 13 3 0 7810.67 8394.75 378.71 o 15 3 0 438.58 636.77 389.91 o 17 3 0 4048.70 4297.60 418.96 o 19 3 0 3292.86 3651.87 465.19 o 0 4 0 215152.67 203224.67 8564.80 o 2 4 0 27304.78 28284.69 617.83 o 4 4 0 268143.13 282957.28 5412.24 o 6 4 0 232891.39 245769.00 4716.78 o 8 4 0 809.90 800.79 71.98 o 10 4 0 85905.44 86660.80 1712.56 o 12 4 0 2968.21 3423.48 217.02 o 14 4 0 13983.86 13888.33 656.37 o 16 4 0 16184.01 16720.64 1253.93 o 18 4 0 11.87 -113.90 288.04 o 1 5 0 1691.36 1618.77 123.92 o 3 5 0 113481.42 117479.98 2268.41 o 5 5 0 4561.22 5007.98 172.47 o 7 5 0 54355.14 55947.02 1115.29 o 9 5 0 24400.14 23149.19 508.44 o 11 5 0 4451.33 5013.75 183.13 o 13 5 0 15078.07 16023.94 546.78 o 15 5 0 1289.21 1278.75 363.33 o 17 5 0 3084.60 3104.44 392.13 o 19 5 0 3255.46 3541.25 468.01 o 0 6 0 136432.55 133580.81 5667.04 o 2 6 0 5534.36 5295.50 156.64 o 4 6 0 90295.49 92204.52 1797.18 o 6 6 0 25160.70 22437.42 478.69 o 8 6 0 993.24 1445.71 140.84 o 10 6 0 40390.16 39350.91 1358.43 o 12 6 0 2625.60 2578.70 167.02 o 14 6 0 8821.83 7782.63 473.06 o 16 6 0 8194.29 7749.38 513.37 o 18 6 0 983.21 1071.43 330.51 o 1 7 0 77545.98 77828.02 1930.09 o 3 7 0 104869.41 109145.36 2352.41 o 5 7 0 325.16 333.40 61.59 o 7 7 0 23090.18 24436.66 527.44 o 9 7 0 39608.94 39292.95 822.33 o 11 7 0 16475.84 17023.60 418.07 o 13 7 0 32713.92 33631.07 989.42 o 15 7 0 950.26 789.11 262.79 o 17 7 0 5134.13 4405.96 456.38 o 19 7 0 2174.86 1858.69 417.55 o 0 8 0 131091.08 135716.47 5786.67 o 2 8 0 775.57 1073.78 82.35 o 4 8 0 53035.02 57972.81 1157.47 o 6 8 0 8949.18 8827.72 236.95 o 8 8 0 707.85 717.51 91.28 o 10 8 0 16570.99 16842.76 412.87 o 12 8 0 902.05 1087.61 161.12 o 14 8 0 10412.23 9806.87 892.81 o 16 8 0 3445.54 2623.66 370.47 o 18 8 0 73.66 351.19 325.79 o 1 9 0 70600.54 66960.87 1706.58 o 3 9 0 83037.23 83363.55 1823.00 o 5 9 0 58.75 90.35 71.94 o 7 9 0 24062.18 24041.89 534.19 o 9 9 0 37417.69 36568.77 923.06 o 11 9 0 20512.16 20425.53 492.10 o 13 9 0 49127.79 50434.62 1423.31 o 15 9 0 792.77 518.41 301.30 o 17 9 0 5269.28 5292.02 657.98 o 0 10 0 21288.86 22504.21 1094.42 o 2 10 0 19745.02 19473.38 904.45 o 4 10 0 1431.54 1652.54 145.17 o 6 10 0 9462.18 8994.90 260.12 o 8 10 0 31824.08 31282.09 684.35 o 10 10 0 10556.45 9695.83 294.70 o 12 10 0 45.65 -74.66 130.34 o 14 10 0 879.96 900.47 288.19 o 16 10 0 2063.64 2460.00 376.75 o 1 11 0 51053.60 47402.63 2622.01 o 3 11 0 61735.83 60687.54 2291.99 o 5 11 0 1375.28 1120.74 118.19 o 7 11 0 42179.24 42094.67 893.14 o 9 11 0 38225.32 39130.74 848.29 o 11 11 0 6116.07 5934.68 232.74 o 13 11 0 21491.05 21857.03 1389.07 o 15 11 0 157.07 296.53 558.29 o 17 11 0 7434.36 7576.96 592.67 o 0 12 0 2595.49 2769.27 305.73 o 2 12 0 4366.46 4638.74 349.78 o 4 12 0 80.55 -62.38 112.04 o 6 12 0 53.07 -17.99 110.38 o 8 12 0 6881.59 6242.85 351.38 o 10 12 0 1325.24 1320.06 147.33 o 12 12 0 297.26 445.56 159.64 o 14 12 0 735.83 553.85 403.21 o 16 12 0 17.99 -150.65 447.51 o 1 13 0 23741.26 24285.51 702.31 o 3 13 0 45830.68 45869.95 1573.39 o 5 13 0 1467.03 1785.22 174.31 o 7 13 0 65722.27 67793.34 1544.82 o 9 13 0 27956.76 30077.18 766.61 o 11 13 0 3805.94 3862.60 266.00 o 13 13 0 12551.28 14471.11 1019.09 o 15 13 0 666.06 1400.14 505.12 o 0 14 0 2799.75 3079.43 372.19 o 2 14 0 8.95 -48.74 162.92 o 4 14 0 9014.03 9595.36 558.12 o 6 14 0 225.60 90.43 168.76 o 8 14 0 712.70 653.84 145.21 o 10 14 0 892.21 1494.34 255.51 o 12 14 0 38.67 -116.12 180.00 o 14 14 0 188.47 -296.87 420.93 o 1 15 0 16571.30 16306.71 668.86 o 3 15 0 28241.62 29178.01 1044.88 o 5 15 0 122.03 293.76 217.11 o 7 15 0 16581.69 15370.25 660.99 o 9 15 0 17884.74 18117.94 618.90 o 11 15 0 5921.64 6443.46 821.92 o 0 16 0 17345.39 17382.16 1014.66 o 2 16 0 1345.18 1329.23 234.73 o 4 16 0 474.22 490.00 211.95 o 6 16 0 1592.45 1331.09 251.85 o 8 16 0 2.27 184.75 215.57 o 10 16 0 3971.52 4511.08 1262.79 o 1 17 0 13444.31 12679.49 1477.68 o 3 17 0 28664.37 28612.96 1069.86 o 5 17 0 34.01 153.76 220.73 o 7 17 0 14277.13 14299.73 661.97 o 9 17 0 7719.01 7267.18 468.39 o 11 17 0 6822.57 6118.98 638.04 o 0 18 0 11925.18 12915.88 899.46 o 2 18 0 61.57 262.57 228.14 o 4 18 0 3260.85 3831.28 364.75 o 6 18 0 1089.36 1482.31 297.20 o 8 18 0 1236.21 1553.99 305.84 o 10 18 0 5374.76 6398.13 669.06 o 1 19 0 4497.69 4486.45 584.87 o 3 19 0 10705.79 11556.78 606.10 o 5 19 0 1186.40 1213.67 299.10 o 7 19 0 10361.29 10955.43 607.02 o 9 19 0 1649.32 2181.35 363.78 o 0 20 0 10041.37 10111.17 828.57 o 2 20 0 101.11 332.42 257.78 o 4 20 0 6474.45 6781.65 493.45 o 6 20 0 6788.87 7447.54 957.06 o 1 21 0 1296.57 1790.35 350.53 o 3 21 0 4444.39 5809.27 531.70 o -19 1 1 5493.11 4598.13 488.76 o -17 1 1 8570.07 8584.71 556.11 o -15 1 1 5369.02 5434.70 408.64 o -13 1 1 119345.40 126030.27 3265.15 o -11 1 1 8799.73 8919.58 302.60 o -9 1 1 87565.98 90911.00 1998.98 o -7 1 1 19904.51 20281.58 555.59 o -5 1 1 5733.51 5682.89 156.59 o -3 1 1 466289.88 464086.56 11595.50 o -1 1 1 45951.80 48956.83 947.40 o 1 1 1 135216.95 140140.59 2370.72 o 3 1 1 120051.16 126007.61 2131.85 o 5 1 1 695.51 790.10 61.13 o 7 1 1 108266.23 111017.74 1901.08 o 9 1 1 46812.25 48344.35 861.51 o 11 1 1 72385.35 75521.32 1364.61 o 13 1 1 57556.41 56408.58 1942.89 o 15 1 1 26.76 193.35 215.91 o 17 1 1 12652.18 12606.76 1453.31 o 19 1 1 3739.21 4167.90 520.62 o -20 2 1 286.09 302.73 332.78 o -18 2 1 556.10 360.89 302.33 o -16 2 1 587.48 447.95 241.00 o -14 2 1 4350.16 4066.85 352.10 o -12 2 1 1570.18 1622.78 171.12 o -10 2 1 5240.24 5731.57 179.40 o -8 2 1 10084.25 10023.52 362.10 o -6 2 1 2109.40 1920.76 88.84 o -4 2 1 3425.13 3469.03 107.37 o -2 2 1 1111.22 1197.36 40.67 o 0 2 1 2205.65 2539.10 81.78 o 2 2 1 46581.98 50947.80 993.35 o 4 2 1 10366.52 9740.48 214.97 o 6 2 1 6873.96 6713.75 150.45 o 8 2 1 1518.10 1728.89 135.40 o 10 2 1 17601.70 18333.55 419.63 o 12 2 1 22.61 -36.51 121.14 o 14 2 1 1768.70 1480.14 474.10 o 16 2 1 652.03 321.77 267.53 o 18 2 1 23.89 -78.92 289.80 o 20 2 1 553.87 433.52 513.98 o -19 3 1 14943.35 16082.22 1422.30 o -17 3 1 14252.17 15341.14 1178.60 o -15 3 1 1130.10 1454.80 272.52 o -13 3 1 51708.42 52191.69 1432.31 o -11 3 1 4969.02 4788.85 171.62 o -9 3 1 88640.22 90700.57 1781.56 o -7 3 1 108229.31 113476.54 2200.60 o -5 3 1 5225.99 4969.53 141.97 o -3 3 1 282740.53 295723.63 5650.04 o -1 3 1 25112.13 26830.93 588.33 o 1 3 1 110574.24 110983.87 2426.80 o 3 3 1 90328.49 94538.45 1823.92 o 5 3 1 1135.82 1298.12 62.29 o 7 3 1 169032.42 175221.31 3382.73 o 9 3 1 19698.60 19942.39 443.78 o 11 3 1 30449.68 30331.78 827.95 o 13 3 1 51327.39 50834.79 1777.47 o 15 3 1 165.09 -42.79 216.91 o 17 3 1 24425.09 24076.53 1047.93 o 19 3 1 7722.84 8704.89 627.89 o -20 4 1 2631.31 2967.74 466.80 o -18 4 1 119.10 326.55 365.54 o -16 4 1 4372.97 4373.23 397.31 o -14 4 1 239.45 472.35 214.46 o -12 4 1 6085.91 5789.41 280.85 o -10 4 1 8563.99 8191.58 305.62 o -8 4 1 7889.65 8203.63 214.74 o -6 4 1 15448.28 14282.16 314.47 o -4 4 1 34644.72 36402.50 723.75 o -2 4 1 76833.95 78414.75 1518.17 o 0 4 1 27980.37 27185.92 687.79 o 2 4 1 31448.54 32438.68 644.21 o 4 4 1 32023.81 32692.98 654.96 o 6 4 1 43898.59 44967.48 898.41 o 8 4 1 11885.86 12569.35 298.50 o 10 4 1 16338.47 15244.59 578.42 o 12 4 1 382.05 482.84 108.01 o 14 4 1 3162.41 3390.80 333.40 o 16 4 1 2548.42 2699.53 389.91 o 18 4 1 138.29 311.64 405.42 o -19 5 1 10980.19 10590.67 985.86 o -17 5 1 13213.61 13399.66 723.56 o -15 5 1 1025.85 1130.50 259.54 o -13 5 1 38548.43 39481.06 1201.56 o -11 5 1 1637.67 1691.93 119.31 o -9 5 1 90058.61 93616.68 1842.80 o -7 5 1 120462.10 128207.01 2487.13 o -5 5 1 12866.34 13684.32 303.28 o -3 5 1 149963.70 155732.66 2997.30 o -1 5 1 1643.12 1734.59 162.38 o 1 5 1 118112.52 119791.96 2560.14 o 3 5 1 78543.73 82022.66 1594.52 o 5 5 1 2312.80 2445.77 101.47 o 7 5 1 85313.05 87163.27 1709.53 o 9 5 1 29875.12 31487.44 666.64 o 11 5 1 11991.28 12302.04 467.69 o 13 5 1 19720.88 18000.39 767.30 o 15 5 1 1090.71 1049.38 275.23 o 17 5 1 17002.23 16945.56 839.97 o 19 5 1 6080.17 7083.73 590.43 o -18 6 1 528.32 328.24 308.31 o -16 6 1 10993.26 11489.36 639.15 o -14 6 1 4877.82 4488.32 372.80 o -12 6 1 9600.36 9832.07 392.01 o -10 6 1 19864.46 19591.76 450.56 o -8 6 1 2516.41 2396.55 112.47 o -6 6 1 55551.81 55892.68 1110.90 o -4 6 1 45361.50 47388.00 943.58 o -2 6 1 46156.42 46250.40 1015.24 o 0 6 1 118867.58 120114.55 2939.86 o 2 6 1 39.95 28.52 42.25 o 4 6 1 51219.40 53606.20 1063.78 o 6 6 1 49090.73 50379.36 1011.29 o 8 6 1 12631.13 12288.39 300.89 o 10 6 1 32399.79 32184.82 690.88 o 12 6 1 2458.53 2383.65 158.00 o 14 6 1 7703.66 7862.56 582.66 o 16 6 1 11432.77 11374.99 649.12 o 18 6 1 24.50 122.08 310.16 o -19 7 1 3003.84 3514.81 773.18 o -17 7 1 7676.87 7439.16 631.39 o -15 7 1 88.38 110.05 225.56 o -13 7 1 35615.61 37548.18 1091.23 o -11 7 1 257.58 299.09 95.27 o -9 7 1 73241.63 71154.50 1419.32 o -7 7 1 28632.03 28773.35 606.60 o -5 7 1 4116.70 4290.49 142.67 o -3 7 1 121395.89 126174.50 2711.66 o -1 7 1 9176.86 9271.63 285.54 o 1 7 1 119567.55 124912.79 3112.42 o 3 7 1 32219.04 33836.70 763.72 o 5 7 1 1475.33 1489.79 84.03 o 7 7 1 49072.25 50387.02 1021.84 o 9 7 1 30570.63 29767.32 641.91 o 11 7 1 11862.38 12918.25 433.57 o 13 7 1 18119.83 16910.72 752.91 o 15 7 1 1585.65 1368.69 279.35 o 17 7 1 9603.76 9576.07 612.37 o 19 7 1 2348.03 1896.40 589.30 o -18 8 1 634.76 1062.98 396.56 o -16 8 1 12362.40 12460.79 689.30 o -14 8 1 8315.48 8802.15 524.61 o -12 8 1 30816.13 30559.42 910.66 o -10 8 1 30679.64 28942.54 663.26 o -8 8 1 427.66 483.94 86.11 o -6 8 1 23764.65 23369.81 507.45 o -4 8 1 35199.67 36120.57 741.35 o -2 8 1 41333.18 39398.35 885.17 o 0 8 1 251438.11 244730.05 7315.88 o 2 8 1 18.86 125.71 59.51 o 4 8 1 61658.20 66259.32 1315.29 o 6 8 1 29232.01 30317.51 640.20 o 8 8 1 18911.77 19697.09 452.27 o 10 8 1 63824.04 65377.31 1327.41 o 12 8 1 286.17 90.80 118.59 o 14 8 1 17428.17 19039.34 847.39 o 16 8 1 5705.89 6431.01 487.19 o 18 8 1 32.88 94.89 304.50 o -17 9 1 2297.79 2077.81 367.65 o -15 9 1 1569.07 1516.33 314.77 o -13 9 1 13049.32 12396.04 488.79 o -11 9 1 7468.93 7579.77 254.83 o -9 9 1 19289.75 18805.94 445.40 o -7 9 1 3015.84 2983.67 135.44 o -5 9 1 3527.25 3495.81 152.21 o -3 9 1 42447.93 43504.82 983.50 o -1 9 1 5315.43 5498.43 267.53 o 1 9 1 10778.88 11006.28 341.76 o 3 9 1 24505.10 26193.69 890.23 o 5 9 1 139.09 150.03 72.46 o 7 9 1 25802.45 26611.40 583.41 o 9 9 1 74.16 57.79 90.56 o 11 9 1 10829.86 10305.33 509.63 o 13 9 1 6656.24 6735.28 620.32 o 15 9 1 27.71 -53.45 245.57 o 17 9 1 3216.56 2866.62 414.91 o -18 10 1 309.08 195.04 344.25 o -16 10 1 12135.80 13002.55 1143.16 o -14 10 1 12067.36 12618.03 657.86 o -12 10 1 13853.96 13627.34 430.53 o -10 10 1 58990.02 59683.89 1233.38 o -8 10 1 122.01 50.55 93.14 o -6 10 1 33140.46 32953.88 1208.46 o -4 10 1 84561.46 89182.21 1958.30 o -2 10 1 61490.20 63202.55 1405.12 o 0 10 1 132006.78 132395.48 4016.60 o 2 10 1 2742.23 3367.45 165.94 o 4 10 1 30119.27 31082.60 732.68 o 6 10 1 54040.86 54021.91 1360.80 o 8 10 1 12627.50 12190.84 332.53 o 10 10 1 73886.85 75418.16 1535.06 o 12 10 1 1664.96 1812.35 176.10 o 14 10 1 22548.14 21480.28 944.52 o 16 10 1 8034.45 8086.04 1129.86 o -17 11 1 317.93 256.99 451.95 o -15 11 1 2045.57 2163.93 350.23 o -13 11 1 2736.06 2251.91 248.77 o -11 11 1 10930.45 10271.35 359.46 o -9 11 1 60.58 11.05 104.04 o -7 11 1 10176.99 9717.45 351.18 o -5 11 1 16202.28 15261.46 668.47 o -3 11 1 12287.51 11890.49 452.79 o -1 11 1 451.19 312.76 135.61 o 1 11 1 524.42 382.24 101.45 o 3 11 1 10658.63 10139.43 802.46 o 5 11 1 141.31 84.63 96.63 o 7 11 1 4440.48 4642.30 187.82 o 9 11 1 80.16 35.03 104.36 o 11 11 1 3970.30 4556.12 210.02 o 13 11 1 4678.01 4794.35 414.41 o 15 11 1 884.93 942.63 315.28 o 17 11 1 1888.71 2438.02 431.82 o -16 12 1 14213.15 16185.84 1200.76 o -14 12 1 1764.04 1240.63 434.22 o -12 12 1 17185.09 17200.96 594.41 o -10 12 1 34317.47 35707.44 797.20 o -8 12 1 3524.12 3607.67 181.32 o -6 12 1 92002.11 96444.72 2135.65 o -4 12 1 57862.30 57738.77 1314.30 o -2 12 1 25973.36 23835.71 726.34 o 0 12 1 74234.81 74871.38 1928.25 o 2 12 1 557.97 762.56 146.32 o 4 12 1 72027.68 76490.25 3579.19 o 6 12 1 57564.77 59909.35 1365.98 o 8 12 1 9163.30 9322.26 292.49 o 10 12 1 24370.71 25922.36 615.79 o 12 12 1 57.31 37.57 152.33 o 14 12 1 6282.34 6998.59 518.28 o 16 12 1 6556.61 7120.35 788.69 o -15 13 1 194.51 332.31 456.38 o -13 13 1 8.79 -231.78 231.78 o -11 13 1 61.06 -0.09 167.82 o -9 13 1 123.15 -35.51 127.31 o -7 13 1 267.87 375.73 126.40 o -5 13 1 103.11 235.25 117.31 o -3 13 1 1076.13 1161.44 149.38 o -1 13 1 308.07 289.96 121.61 o 1 13 1 3.54 3.99 108.46 o 3 13 1 225.42 243.22 123.09 o 5 13 1 1062.90 1082.11 153.24 o 7 13 1 1668.87 1854.58 244.30 o 9 13 1 843.70 772.53 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