#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181074 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215401.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_2215401_Fobs loop_ _publ_author_name 'Wang, Xin Qiang' 'Fan, Jian Dong' 'Xu, Dong' 'Yu, Wen Tao' 'Sun, Jing' _publ_section_title ; Triphenyl-n-propylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III) ; _journal_coeditor_code CF2133 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2529 _journal_page_last m2530 _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 97.979 _cell_angle_gamma 90.000 _cell_length_a 8.4916 _cell_length_b 25.8266 _cell_length_c 14.9202 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file cf2133Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tppadt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.77 _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 14176.57 13808.23 191.29 o 4 0 0 47355.12 47257.54 590.52 o 6 0 0 12036.67 11661.67 204.09 o 8 0 0 146.37 163.08 43.58 o 10 0 0 2939.63 3258.41 118.02 o 1 1 0 19387.49 20491.76 269.96 o 2 1 0 42.71 63.59 10.98 o 3 1 0 60836.96 60304.29 460.88 o 4 1 0 403.58 411.83 18.15 o 5 1 0 748.15 648.32 33.45 o 6 1 0 4.51 -15.73 15.73 o 7 1 0 2652.24 2598.41 61.00 o 8 1 0 118.30 93.76 22.95 o 9 1 0 1927.80 1995.82 56.19 o 10 1 0 137.60 90.30 39.91 o 1 2 0 2494.75 2346.15 45.18 o 2 2 0 10978.34 11230.81 100.81 o 3 2 0 7035.34 6948.48 73.97 o 4 2 0 11488.03 11897.96 105.73 o 5 2 0 6453.93 6243.74 72.36 o 6 2 0 13064.87 12907.67 125.27 o 7 2 0 757.28 724.78 30.52 o 8 2 0 412.98 357.32 26.88 o 9 2 0 40.26 49.55 28.92 o 10 2 0 2648.43 2768.84 76.98 o 1 3 0 24388.26 24525.10 261.02 o 2 3 0 132366.72 139763.88 1055.59 o 3 3 0 12427.11 13418.80 123.47 o 4 3 0 1073.84 1039.14 50.01 o 5 3 0 9250.55 9145.69 93.02 o 6 3 0 6778.28 6803.53 83.94 o 7 3 0 557.62 579.11 28.19 o 8 3 0 1832.06 1917.83 50.80 o 9 3 0 2535.43 2546.41 63.46 o 10 3 0 333.44 304.67 39.15 o 0 4 0 567.98 629.50 31.52 o 1 4 0 16149.32 16945.36 157.78 o 2 4 0 76548.19 80250.61 618.95 o 3 4 0 3385.72 3584.95 79.19 o 4 4 0 11583.65 11697.39 106.15 o 5 4 0 18203.56 18410.59 171.42 o 6 4 0 6938.23 6784.20 77.16 o 7 4 0 117.55 68.96 20.61 o 8 4 0 189.98 167.13 26.98 o 9 4 0 1076.21 1168.52 46.84 o 10 4 0 1203.84 1253.78 53.14 o 1 5 0 13268.14 13110.57 113.75 o 2 5 0 71614.38 75073.37 643.81 o 3 5 0 5966.44 5805.73 110.19 o 4 5 0 17379.93 16424.54 139.06 o 5 5 0 134.51 219.47 18.44 o 6 5 0 4598.25 4497.15 61.26 o 7 5 0 1122.44 1153.27 37.38 o 8 5 0 7233.23 7518.60 96.01 o 9 5 0 701.01 706.66 40.25 o 10 5 0 255.84 225.84 41.68 o 0 6 0 35286.95 37729.39 476.87 o 1 6 0 20858.78 20664.40 172.55 o 2 6 0 5629.14 5838.13 64.36 o 3 6 0 70.94 61.51 13.39 o 4 6 0 10036.51 9624.72 86.68 o 5 6 0 3732.49 3946.68 72.09 o 6 6 0 2719.30 2568.56 50.02 o 7 6 0 6411.58 6079.48 86.72 o 8 6 0 748.07 783.09 44.36 o 9 6 0 2213.90 2319.60 66.24 o 10 6 0 216.76 152.91 40.95 o 1 7 0 4573.82 4813.48 69.86 o 2 7 0 25797.14 26641.45 222.16 o 3 7 0 2429.11 2436.11 83.80 o 4 7 0 24065.28 23697.95 191.84 o 5 7 0 238.11 229.66 21.68 o 6 7 0 868.29 799.69 29.28 o 7 7 0 9.57 -22.08 22.08 o 8 7 0 10685.45 10411.50 117.05 o 9 7 0 449.26 469.37 43.99 o 10 7 0 663.41 829.58 56.01 o 0 8 0 1187.39 1287.92 64.33 o 1 8 0 32774.49 32929.67 297.59 o 2 8 0 41905.52 43018.04 345.53 o 3 8 0 7438.49 7951.50 89.17 o 4 8 0 6.89 -2.91 15.04 o 5 8 0 5791.10 5866.82 72.82 o 6 8 0 108.87 106.47 24.70 o 7 8 0 5632.64 5750.38 119.09 o 8 8 0 24.18 26.93 40.18 o 9 8 0 780.54 941.42 52.99 o 10 8 0 92.77 138.71 43.96 o 1 9 0 30.96 37.02 11.26 o 2 9 0 82768.84 82652.34 640.13 o 3 9 0 7964.91 8168.54 92.40 o 4 9 0 11302.84 11854.55 112.17 o 5 9 0 2665.59 2654.86 48.06 o 6 9 0 3770.19 3666.77 71.10 o 7 9 0 470.75 465.27 37.57 o 8 9 0 6356.47 6405.49 108.42 o 9 9 0 95.66 47.97 37.56 o 10 9 0 62.70 86.25 42.83 o 0 10 0 14921.60 16156.08 321.75 o 1 10 0 40607.34 40893.00 369.02 o 2 10 0 7797.46 7742.85 109.01 o 3 10 0 4835.72 5239.94 70.61 o 4 10 0 2722.97 2990.17 59.20 o 5 10 0 11844.04 11753.74 134.46 o 6 10 0 6909.73 6747.37 130.07 o 7 10 0 1204.75 1224.23 49.86 o 8 10 0 49.74 57.47 34.40 o 9 10 0 296.78 276.56 43.67 o 10 10 0 379.58 341.37 49.59 o 1 11 0 273.90 343.32 17.67 o 2 11 0 64110.40 64735.13 573.11 o 3 11 0 34911.46 35155.65 344.58 o 4 11 0 5969.79 6044.12 109.53 o 5 11 0 1419.81 1463.11 46.18 o 6 11 0 1431.45 1482.85 60.70 o 7 11 0 767.12 802.76 66.71 o 8 11 0 2538.31 2523.88 81.71 o 9 11 0 1045.83 1036.81 56.85 o 10 11 0 383.79 298.57 56.02 o 0 12 0 56045.37 58835.73 720.70 o 1 12 0 23111.92 22692.15 197.99 o 2 12 0 11328.10 11522.02 132.87 o 3 12 0 10.19 25.61 14.09 o 4 12 0 4010.45 3950.88 57.09 o 5 12 0 5870.72 5885.62 89.09 o 6 12 0 7452.07 7751.97 111.69 o 7 12 0 622.74 640.67 41.83 o 8 12 0 645.56 652.41 52.96 o 9 12 0 36.06 18.66 39.00 o 10 12 0 411.08 325.13 57.75 o 1 13 0 19063.00 19394.20 157.16 o 2 13 0 7732.39 7937.04 89.76 o 3 13 0 21220.30 20862.46 259.22 o 4 13 0 1829.89 1661.15 50.80 o 5 13 0 176.96 170.81 27.37 o 6 13 0 1551.49 1558.69 54.22 o 7 13 0 1999.09 1910.45 61.36 o 8 13 0 448.65 413.98 47.15 o 9 13 0 386.16 398.11 53.45 o 10 13 0 358.33 208.48 56.46 o 0 14 0 62783.92 64899.41 669.24 o 1 14 0 64.04 24.94 13.08 o 2 14 0 13713.88 13828.30 137.36 o 3 14 0 68.12 41.17 18.95 o 4 14 0 10599.45 10407.89 138.67 o 5 14 0 1277.71 1308.18 51.18 o 6 14 0 7908.18 7747.55 128.24 o 7 14 0 330.45 402.66 59.47 o 8 14 0 34.95 30.46 42.87 o 9 14 0 318.69 272.19 61.91 o 1 15 0 21807.00 21750.65 166.36 o 2 15 0 22.90 8.83 15.00 o 3 15 0 10567.07 10461.40 134.80 o 4 15 0 5.00 3.71 23.93 o 5 15 0 1583.70 1662.05 58.76 o 6 15 0 30.31 -15.38 30.56 o 7 15 0 4474.48 4583.02 170.00 o 8 15 0 8.04 -12.96 46.45 o 9 15 0 1181.99 1120.33 82.15 o 0 16 0 39781.74 40579.15 440.87 o 1 16 0 1460.08 1382.81 35.81 o 2 16 0 787.09 841.58 31.23 o 3 16 0 60.56 94.91 23.93 o 4 16 0 11799.14 11669.17 153.87 o 5 16 0 412.59 415.89 38.75 o 6 16 0 5554.10 5436.37 109.59 o 7 16 0 163.89 224.76 42.71 o 8 16 0 38.19 7.00 50.50 o 9 16 0 123.02 76.21 60.50 o 1 17 0 2639.40 2481.49 46.74 o 2 17 0 2625.96 2725.09 53.54 o 3 17 0 15523.35 15382.58 183.25 o 4 17 0 5699.67 5466.73 99.00 o 5 17 0 605.27 599.25 43.77 o 6 17 0 245.90 247.41 39.93 o 7 17 0 2162.93 2168.20 88.97 o 8 17 0 219.60 150.99 53.81 o 9 17 0 1809.16 1937.37 155.26 o 0 18 0 21939.57 21587.06 339.47 o 1 18 0 2438.23 2465.64 97.32 o 2 18 0 52.34 51.68 20.02 o 3 18 0 1662.54 1613.81 69.68 o 4 18 0 5436.43 5374.91 99.83 o 5 18 0 2566.25 2671.29 76.13 o 6 18 0 4360.28 4342.61 102.83 o 7 18 0 102.52 96.48 46.16 o 8 18 0 20.81 -35.44 50.68 o 9 18 0 164.84 181.11 64.35 o 1 19 0 61.31 90.92 19.57 o 2 19 0 4087.56 4123.88 92.89 o 3 19 0 5596.37 5297.05 177.11 o 4 19 0 6658.83 6833.21 117.17 o 5 19 0 63.04 65.07 36.46 o 6 19 0 55.91 84.33 36.50 o 7 19 0 219.26 215.59 52.08 o 8 19 0 1524.33 1559.13 116.28 o 9 19 0 926.03 1070.25 87.53 o 0 20 0 199.11 236.56 45.39 o 1 20 0 11072.24 10650.15 131.32 o 2 20 0 349.05 394.24 38.89 o 3 20 0 333.85 287.36 34.65 o 4 20 0 2123.99 2264.01 106.03 o 5 20 0 8007.31 7800.91 133.67 o 6 20 0 1946.86 1956.43 87.21 o 7 20 0 475.75 446.59 66.49 o 8 20 0 11.94 39.84 55.97 o 1 21 0 3866.16 3910.72 93.70 o 2 21 0 16744.49 16482.06 208.76 o 3 21 0 997.02 960.21 47.74 o 4 21 0 5596.17 6072.26 145.17 o 5 21 0 109.40 119.22 39.05 o 6 21 0 494.10 467.17 60.15 o 7 21 0 312.94 277.32 58.02 o 8 21 0 2746.82 3007.92 121.51 o 0 22 0 52.15 54.62 40.70 o 1 22 0 8727.23 8178.99 132.98 o 2 22 0 24.32 82.79 32.23 o 3 22 0 950.18 838.78 48.29 o 4 22 0 3706.86 3678.15 90.68 o 5 22 0 5907.20 5918.23 135.37 o 6 22 0 13.29 -15.48 46.24 o 7 22 0 1137.20 1140.17 96.91 o 8 22 0 53.59 191.64 64.56 o 1 23 0 358.89 385.32 39.76 o 2 23 0 6228.28 6248.92 125.82 o 3 23 0 215.91 162.21 47.49 o 4 23 0 5635.75 5662.66 133.87 o 5 23 0 117.10 163.61 48.72 o 6 23 0 389.24 336.04 59.11 o 7 23 0 18.35 70.23 57.40 o 0 24 0 140.38 125.45 38.13 o 1 24 0 6002.59 5830.76 149.38 o 2 24 0 401.72 478.03 46.05 o 3 24 0 495.04 402.82 51.52 o 4 24 0 75.01 158.69 58.15 o 5 24 0 1595.12 1669.27 86.17 o 6 24 0 220.81 191.20 59.90 o 7 24 0 1378.51 1699.03 94.20 o 1 25 0 3967.24 3934.52 128.21 o 2 25 0 5222.79 5331.69 295.86 o 3 25 0 2731.03 2358.37 109.35 o 4 25 0 1791.06 1882.41 103.72 o 5 25 0 3.59 37.91 61.88 o 6 25 0 680.44 738.93 71.76 o 7 25 0 591.35 606.30 73.31 o 0 26 0 694.73 638.78 102.97 o 1 26 0 1643.85 1598.37 92.73 o 2 26 0 1685.03 1674.92 94.18 o 3 26 0 439.42 333.19 65.91 o 4 26 0 1824.24 1947.60 110.88 o 5 26 0 2071.31 2281.97 176.59 o 6 26 0 782.13 807.92 96.43 o 1 27 0 504.29 444.24 66.47 o 2 27 0 3027.29 3036.48 124.31 o 3 27 0 1303.90 1095.28 90.98 o 4 27 0 292.00 313.77 71.02 o 5 27 0 405.82 336.32 78.90 o 6 27 0 368.49 501.63 95.53 o 0 28 0 2119.82 2011.54 151.11 o 1 28 0 40.55 -36.01 50.51 o 2 28 0 703.05 824.49 79.46 o 3 28 0 124.41 256.44 67.36 o 4 28 0 631.30 760.70 87.06 o 5 28 0 1049.62 1314.89 104.32 o 6 28 0 1612.08 1677.20 123.60 o 1 29 0 108.30 115.41 60.02 o 2 29 0 37.73 -15.79 56.77 o 3 29 0 2545.57 2623.41 129.42 o 4 29 0 4.83 -38.84 70.81 o 5 29 0 163.42 206.84 85.81 o 1 30 0 197.47 315.27 70.93 o 2 30 0 34.16 -72.36 91.42 o 3 30 0 4.48 104.07 68.11 o 4 30 0 830.72 893.05 99.60 o 1 31 0 704.40 720.50 88.07 o 2 31 0 33.83 -56.24 60.98 o 3 31 0 2728.39 2839.02 141.08 o 4 31 0 66.79 162.23 77.26 o 0 32 0 2136.93 2341.62 176.37 o 1 32 0 176.81 201.59 74.34 o 2 32 0 162.69 201.73 113.98 o 3 32 0 290.73 282.48 80.44 o 1 33 0 455.90 534.33 112.04 o -9 0 1 4178.30 4565.61 103.39 o -7 0 1 2970.37 2976.12 70.39 o -5 0 1 11654.20 11388.85 132.47 o -3 0 1 71728.46 72277.36 615.45 o 1 0 1 206812.61 190686.48 3420.57 o 3 0 1 10428.66 10713.06 130.47 o 5 0 1 8569.16 8392.90 125.69 o 7 0 1 12392.57 12252.14 183.32 o 9 0 1 1123.06 1029.41 69.50 o -10 1 1 1652.94 1760.61 61.16 o -9 1 1 1799.94 1815.71 53.37 o -8 1 1 1001.74 945.77 34.28 o -7 1 1 49.03 44.27 18.03 o -6 1 1 15662.35 15154.19 122.21 o -5 1 1 40.17 12.42 12.69 o -4 1 1 76.97 88.01 12.23 o -3 1 1 50.71 24.19 8.63 o -2 1 1 17877.21 18941.56 131.28 o -1 1 1 615.85 725.49 17.85 o 0 1 1 124594.63 66580.98 1274.54 o 1 1 1 15146.86 16360.04 222.10 o 2 1 1 6416.63 6414.39 96.80 o 3 1 1 854.99 821.96 43.60 o 4 1 1 46309.63 45957.74 366.63 o 5 1 1 37.32 19.69 10.90 o 6 1 1 8923.12 8808.70 111.29 o 7 1 1 63.16 29.97 17.56 o 8 1 1 2214.64 2503.61 70.80 o 9 1 1 238.72 258.79 38.00 o 10 1 1 4392.21 4973.58 98.76 o -10 2 1 424.04 442.01 45.24 o -9 2 1 2664.87 2851.25 65.19 o -8 2 1 159.98 152.23 25.22 o -7 2 1 64.99 31.50 11.29 o -6 2 1 1366.49 1298.20 34.99 o -5 2 1 14254.17 14022.64 126.86 o -4 2 1 1870.90 1827.05 41.13 o -3 2 1 29325.94 28917.80 215.48 o -2 2 1 131.31 196.98 16.74 o -1 2 1 1151.38 1256.71 52.13 o 0 2 1 347.54 428.73 19.43 o 1 2 1 91598.88 95945.31 737.86 o 2 2 1 561.23 504.98 30.05 o 3 2 1 15028.03 14974.89 136.25 o 4 2 1 25724.15 26771.34 207.49 o 5 2 1 676.64 698.55 25.43 o 6 2 1 6502.54 6630.07 82.26 o 7 2 1 9628.63 9179.72 107.18 o 8 2 1 51.81 40.71 29.62 o 9 2 1 1769.17 1842.97 59.24 o 10 2 1 7.66 34.07 38.32 o -10 3 1 431.47 426.99 43.40 o -9 3 1 1124.09 1140.35 45.24 o -8 3 1 53.05 39.43 21.59 o -7 3 1 1734.17 1682.62 40.09 o -6 3 1 8190.09 8120.85 79.61 o -5 3 1 8687.88 8677.05 88.35 o -4 3 1 11053.74 11628.57 97.06 o -3 3 1 4444.73 4660.52 46.33 o -2 3 1 82858.66 90062.37 684.73 o -1 3 1 34587.25 37329.84 385.69 o 0 3 1 50979.76 54393.38 904.74 o 1 3 1 15042.14 16122.60 150.66 o 2 3 1 1221.11 1271.30 33.54 o 3 3 1 1165.58 1506.96 31.36 o 4 3 1 18873.29 19140.37 170.84 o 5 3 1 5001.54 4975.02 63.64 o 6 3 1 5918.98 5953.38 77.17 o 7 3 1 300.48 296.95 27.16 o 8 3 1 346.07 357.23 36.09 o 9 3 1 1951.28 2065.74 63.89 o 10 3 1 3921.29 4075.48 91.34 o -10 4 1 1109.21 1206.36 67.87 o -9 4 1 2751.16 2865.76 65.34 o -8 4 1 3177.70 3179.10 73.92 o -7 4 1 602.19 613.95 27.50 o -6 4 1 8.75 -8.99 16.08 o -5 4 1 10365.43 10464.55 102.62 o -4 4 1 64888.23 64694.36 429.48 o -3 4 1 25538.82 25008.22 175.83 o -2 4 1 109351.29 114939.75 799.49 o -1 4 1 4331.03 4660.90 46.82 o 0 4 1 618.68 553.82 20.98 o 1 4 1 1960.12 2104.22 57.53 o 2 4 1 28884.76 29600.83 239.44 o 3 4 1 5897.67 6520.80 73.93 o 4 4 1 571.13 613.19 21.87 o 5 4 1 23.41 14.48 14.18 o 6 4 1 4597.62 4647.60 96.62 o 7 4 1 2619.41 2374.23 62.19 o 8 4 1 1274.34 1330.57 48.87 o 9 4 1 649.05 647.58 56.75 o 10 4 1 111.29 139.87 41.02 o -10 5 1 177.17 171.85 48.04 o -9 5 1 20.27 24.47 28.43 o -8 5 1 48.90 51.77 24.67 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124.66 19.72 o 4 6 1 109.46 119.58 14.21 o 5 6 1 827.26 793.32 27.67 o 6 6 1 1600.29 1612.34 75.90 o 7 6 1 381.32 300.61 30.03 o 8 6 1 9653.36 9587.64 122.10 o 9 6 1 97.12 105.56 32.51 o 10 6 1 191.36 146.51 40.36 o -10 7 1 1.69 -8.75 43.97 o -9 7 1 71.67 48.50 35.69 o -8 7 1 463.88 362.97 39.05 o -7 7 1 17385.89 17177.53 166.76 o -6 7 1 7.63 18.44 16.88 o -5 7 1 6410.11 6321.79 81.73 o -4 7 1 3642.78 3369.95 52.47 o -3 7 1 13248.74 12858.37 111.30 o -2 7 1 375.27 478.71 26.61 o -1 7 1 57266.91 58794.11 508.72 o 0 7 1 1732.17 1693.28 42.00 o 1 7 1 45946.30 48103.51 476.35 o 2 7 1 1225.68 1267.51 30.82 o 3 7 1 1253.83 1176.93 34.55 o 4 7 1 9.33 16.40 16.71 o 5 7 1 2845.08 2731.76 47.83 o 6 7 1 3218.63 2871.49 61.70 o 7 7 1 229.09 176.10 28.91 o 8 7 1 885.03 826.50 43.06 o 9 7 1 1921.03 1791.00 60.66 o 10 7 1 23.51 25.89 41.97 o -10 8 1 871.89 945.10 64.59 o -9 8 1 98.03 34.00 35.48 o -8 8 1 6329.28 6570.80 118.29 o -7 8 1 138.10 163.70 29.52 o -6 8 1 932.84 869.24 29.89 o -5 8 1 302.37 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