#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200731.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_2200731_Fobs loop_ _publ_author_name 'Ho, Soo Yei' 'Tiekink, Edward R. T.' _publ_section_title ; (N,N-Diethyldithiocarbamato)(tricyclohexylphosphine)gold(I) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m603 _journal_page_last m604 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.710 _cell_angle_beta 77.917 _cell_angle_gamma 65.803 _cell_length_a 10.1697 _cell_length_b 11.7231 _cell_length_c 12.3281 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file ob6095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cy3PAu(dedtc)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.19 _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' 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 26782.69 18585.32 925.70 o 2 0 0 2023.37 2295.40 122.95 o 3 0 0 6952.67 7318.74 312.11 o 4 0 0 8229.56 8389.45 548.86 o 5 0 0 5574.03 5379.54 208.34 o 6 0 0 4947.07 5126.42 179.31 o 7 0 0 60.68 57.61 9.68 o 8 0 0 1339.68 1390.37 32.74 o 9 0 0 917.81 876.80 28.02 o 10 0 0 879.49 827.87 30.79 o 11 0 0 304.65 257.82 20.90 o 12 0 0 78.42 51.61 14.92 o -12 1 0 439.22 382.43 26.58 o -11 1 0 254.67 257.84 22.23 o -10 1 0 87.26 74.32 13.96 o -9 1 0 268.53 272.67 21.41 o -8 1 0 1431.51 1410.54 32.27 o -7 1 0 4208.06 3805.40 226.42 o -6 1 0 5909.94 5879.26 298.65 o -5 1 0 493.90 458.62 18.16 o -4 1 0 3454.90 3981.31 92.93 o -3 1 0 2869.51 3157.43 91.93 o -2 1 0 27641.26 24015.72 888.27 o -1 1 0 21509.37 17798.94 78.79 o 1 1 0 5226.99 5165.78 267.53 o 2 1 0 33420.49 30611.84 119.18 o 3 1 0 37144.83 35086.55 220.74 o 4 1 0 12372.42 13197.72 259.28 o 5 1 0 29.05 49.71 4.46 o 6 1 0 3123.74 3281.87 24.29 o 7 1 0 3740.88 3700.83 78.29 o 8 1 0 1828.35 1693.00 34.81 o 9 1 0 382.90 404.15 21.89 o 10 1 0 56.26 41.63 11.03 o 11 1 0 131.94 144.38 17.20 o 12 1 0 342.25 365.94 24.07 o 13 1 0 225.29 204.80 22.04 o -12 2 0 99.01 103.11 17.83 o -11 2 0 70.69 75.38 15.17 o -10 2 0 567.38 522.62 25.72 o -9 2 0 1202.26 1010.85 30.03 o -8 2 0 1102.47 1009.15 119.35 o -7 2 0 594.19 688.75 60.75 o -6 2 0 382.63 360.84 45.14 o -5 2 0 5151.20 5151.51 81.98 o -4 2 0 15887.56 15376.83 218.07 o -3 2 0 11307.70 11553.33 376.28 o -2 2 0 14.08 59.19 7.34 o -1 2 0 10530.20 10489.26 175.74 o 0 2 0 3999.81 4224.61 27.99 o 1 2 0 19610.65 15625.32 1125.17 o 2 2 0 42928.77 33401.76 1270.54 o 3 2 0 10385.32 11524.79 185.29 o 4 2 0 557.09 675.39 15.46 o 5 2 0 17318.23 17943.52 56.40 o 6 2 0 9949.48 10432.85 44.92 o 7 2 0 907.33 1043.65 54.80 o 8 2 0 21.66 30.46 5.19 o 9 2 0 804.64 830.93 27.11 o 10 2 0 1154.90 1094.99 33.03 o 11 2 0 670.58 541.52 24.62 o 12 2 0 242.82 195.45 21.21 o 13 2 0 1.39 13.25 13.06 o -11 3 0 432.14 409.68 26.14 o -10 3 0 417.81 408.43 24.67 o -9 3 0 181.90 199.63 25.23 o -8 3 0 409.02 418.83 27.31 o -7 3 0 2742.41 3018.87 162.62 o -6 3 0 8276.95 8157.94 142.42 o -5 3 0 7139.02 7167.44 49.75 o -4 3 0 514.15 517.95 13.66 o -3 3 0 5083.74 5763.66 108.83 o -2 3 0 19723.07 19023.54 177.02 o -1 3 0 11880.63 12797.27 683.01 o 0 3 0 17017.36 16834.91 72.59 o 1 3 0 454.98 654.17 7.43 o 2 3 0 15219.66 14471.93 1041.51 o 3 3 0 11874.69 11647.38 40.47 o 4 3 0 9860.39 10548.57 49.80 o 5 3 0 3941.57 4171.36 81.22 o 6 3 0 2355.09 2559.90 33.09 o 7 3 0 150.52 148.90 8.70 o 8 3 0 5566.80 5530.72 222.28 o 9 3 0 2502.52 2470.26 258.94 o 10 3 0 363.48 357.47 21.24 o 11 3 0 35.90 31.60 12.36 o 12 3 0 265.30 201.72 19.68 o 13 3 0 450.97 450.77 28.71 o -11 4 0 105.64 123.22 18.30 o -10 4 0 30.15 32.16 13.00 o -9 4 0 776.83 734.08 29.66 o -8 4 0 2153.72 2015.88 67.96 o -7 4 0 982.43 976.58 34.03 o -6 4 0 54.75 67.85 14.91 o -5 4 0 1737.61 1754.36 80.79 o -4 4 0 13663.12 13568.76 123.85 o -3 4 0 9832.27 10708.91 109.36 o -2 4 0 8462.09 8552.23 212.79 o -1 4 0 2.98 13.46 3.18 o 0 4 0 6964.41 7762.94 45.34 o 1 4 0 19737.33 17049.09 212.05 o 2 4 0 26328.68 23152.65 453.97 o 3 4 0 701.00 719.08 17.53 o 4 4 0 3603.06 4086.89 144.07 o 5 4 0 87.65 177.72 37.23 o 6 4 0 1776.69 1829.76 71.49 o 7 4 0 3037.14 3212.41 118.18 o 8 4 0 3207.21 2979.75 42.54 o 9 4 0 101.60 117.49 13.94 o 10 4 0 866.43 776.14 26.30 o 11 4 0 1330.78 1323.14 36.02 o 12 4 0 803.41 764.16 31.36 o 13 4 0 135.26 112.29 16.91 o -10 5 0 661.04 719.38 33.31 o -9 5 0 462.23 493.27 27.32 o -8 5 0 47.41 41.02 10.54 o -7 5 0 429.12 365.58 18.17 o -6 5 0 3134.00 3110.59 39.23 o -5 5 0 4890.82 4933.76 207.58 o -4 5 0 7736.60 7915.09 51.28 o -3 5 0 10.10 9.62 5.29 o -2 5 0 5493.02 5813.44 161.03 o 0 5 0 12617.75 12164.97 249.74 o 1 5 0 3216.49 3558.07 78.29 o 2 5 0 1.57 17.55 7.23 o 3 5 0 6879.45 7422.91 158.49 o 4 5 0 13707.35 13916.21 57.82 o 5 5 0 5392.26 5358.09 148.24 o 6 5 0 1096.05 1010.46 54.26 o 7 5 0 289.98 300.43 11.13 o 8 5 0 91.93 93.73 7.75 o 9 5 0 445.17 448.41 14.27 o 10 5 0 1343.80 1106.49 44.25 o 11 5 0 540.33 485.88 24.24 o 12 5 0 15.72 30.09 13.24 o 13 5 0 389.14 354.47 25.12 o -10 6 0 12.19 29.69 15.12 o -9 6 0 144.08 158.54 19.27 o -8 6 0 980.72 1046.10 36.00 o -7 6 0 1370.65 1407.89 32.00 o -6 6 0 1691.91 1801.24 32.81 o -5 6 0 6.18 8.48 7.53 o -4 6 0 3239.31 3154.09 250.99 o -3 6 0 12481.66 11885.82 91.23 o -2 6 0 11059.10 10921.60 319.32 o -1 6 0 2311.37 2465.68 30.77 o 0 6 0 10.41 17.69 9.89 o 1 6 0 3119.10 3237.80 125.36 o 2 6 0 8309.16 7528.21 523.22 o 3 6 0 6940.33 6437.92 370.42 o 4 6 0 5207.24 5782.67 35.43 o 5 6 0 390.00 402.26 30.87 o 6 6 0 3191.08 3396.30 29.13 o 7 6 0 3834.22 4024.03 44.56 o 8 6 0 2203.74 2126.67 32.21 o 9 6 0 168.50 157.78 18.85 o 10 6 0 7.92 3.49 6.29 o 11 6 0 294.32 255.33 19.32 o 12 6 0 497.27 508.79 27.16 o 13 6 0 523.87 580.36 31.28 o -9 7 0 595.30 674.42 32.20 o -8 7 0 478.43 513.26 28.02 o -7 7 0 6.79 19.15 11.34 o -6 7 0 1079.09 1053.48 50.88 o -5 7 0 3010.38 3074.32 39.22 o -4 7 0 3044.61 2922.24 76.83 o -3 7 0 1291.22 1196.66 22.44 o -2 7 0 90.59 121.32 10.41 o -1 7 0 4389.22 4329.11 51.23 o 0 7 0 9684.84 9554.65 46.63 o 1 7 0 6749.03 7352.94 352.69 o 2 7 0 1602.27 1405.92 194.57 o 3 7 0 52.33 49.74 5.51 o 4 7 0 2840.77 3217.35 81.43 o 5 7 0 3517.42 3887.17 109.52 o 6 7 0 3389.54 3502.66 63.95 o 7 7 0 1452.73 1354.75 89.31 o 8 7 0 8.07 20.77 6.45 o 9 7 0 1598.06 1621.48 27.34 o 10 7 0 1810.56 1849.75 43.11 o 11 7 0 531.29 562.63 21.76 o 12 7 0 3.42 1.66 12.06 o -8 8 0 310.78 348.81 26.91 o -7 8 0 1551.96 1754.25 45.27 o -6 8 0 1729.97 1762.92 88.20 o -5 8 0 115.18 132.99 12.68 o -4 8 0 139.59 151.59 15.07 o -3 8 0 1726.19 1702.36 27.28 o -2 8 0 5720.91 5848.68 144.63 o -1 8 0 5137.09 4945.46 83.46 o 0 8 0 1446.97 1392.56 58.75 o 1 8 0 350.25 348.91 12.98 o 2 8 0 2590.77 2170.72 247.02 o 3 8 0 2741.78 2546.35 310.29 o 4 8 0 3028.49 2987.11 70.65 o 5 8 0 422.08 466.66 57.32 o 6 8 0 8.34 11.85 5.60 o 7 8 0 921.61 934.00 23.91 o 8 8 0 1991.80 2014.11 57.82 o 9 8 0 1743.22 1733.31 26.61 o 10 8 0 531.37 534.07 26.02 o 11 8 0 47.03 54.49 13.24 o 12 8 0 940.31 996.91 36.39 o -7 9 0 202.17 266.80 24.49 o -6 9 0 7.74 13.69 12.10 o -5 9 0 1156.61 1166.58 28.68 o -4 9 0 2673.09 2690.44 38.28 o -3 9 0 1538.74 1560.51 36.54 o -2 9 0 430.63 462.92 29.63 o -1 9 0 678.71 692.99 14.44 o 0 9 0 2999.37 2992.10 108.36 o 1 9 0 2735.55 2970.75 135.87 o 2 9 0 4003.72 3434.28 362.90 o 3 9 0 587.05 604.04 26.19 o 4 9 0 156.03 153.35 17.28 o 5 9 0 1219.76 1346.65 36.70 o 6 9 0 3757.77 4367.03 65.91 o 7 9 0 1216.54 1464.68 40.50 o 8 9 0 222.04 237.28 20.53 o 9 9 0 51.63 58.34 13.97 o 10 9 0 640.41 687.00 31.58 o 11 9 0 1018.55 1003.76 35.78 o 12 9 0 846.18 891.29 35.73 o -5 10 0 950.85 959.58 49.41 o -4 10 0 256.90 294.03 31.03 o -3 10 0 248.09 253.39 28.73 o -2 10 0 1843.23 2042.62 56.30 o -1 10 0 2498.42 2593.67 58.54 o 0 10 0 1969.80 2074.27 42.97 o 1 10 0 44.50 53.90 12.97 o 2 10 0 96.33 99.28 15.12 o 3 10 0 1088.20 1287.43 38.06 o 4 10 0 2175.28 2003.46 41.68 o 5 10 0 2111.24 2271.00 49.70 o 6 10 0 267.29 256.84 23.57 o 7 10 0 218.14 269.21 23.90 o 8 10 0 894.92 836.27 32.88 o 9 10 0 1348.18 1374.45 43.34 o 10 10 0 625.69 719.73 33.43 o 11 10 0 22.42 46.43 15.90 o 12 10 0 80.14 87.87 17.28 o -4 11 0 639.23 646.20 42.38 o -3 11 0 751.76 813.79 43.85 o -2 11 0 765.47 796.01 42.17 o -1 11 0 165.00 184.74 24.55 o 0 11 0 96.76 75.61 12.42 o 1 11 0 1724.08 1508.55 36.28 o 2 11 0 1761.79 1926.44 42.61 o 3 11 0 1299.75 1233.73 34.32 o 4 11 0 336.27 342.07 25.11 o 5 11 0 76.84 60.78 15.53 o 6 11 0 282.39 293.92 26.56 o 7 11 0 1429.04 1459.58 46.18 o 8 11 0 1029.50 1190.33 42.61 o 9 11 0 62.97 68.15 17.78 o 10 11 0 204.11 234.39 24.16 o 11 11 0 822.93 887.43 39.27 o 12 11 0 485.95 517.62 31.78 o -3 12 0 4.06 17.17 19.97 o -2 12 0 99.12 97.01 24.57 o -1 12 0 364.67 393.87 34.75 o 0 12 0 838.84 986.22 45.48 o 1 12 0 890.71 1016.56 36.95 o 2 12 0 501.42 519.82 29.81 o 3 12 0 275.56 311.67 25.81 o 4 12 0 1143.98 1151.38 41.04 o 5 12 0 1069.91 1313.50 47.19 o 6 12 0 1105.51 1242.66 45.70 o 7 12 0 165.66 159.99 20.88 o 8 12 0 134.78 162.72 23.11 o 9 12 0 740.77 871.09 41.62 o 10 12 0 1081.42 1163.58 46.06 o 11 12 0 124.29 136.91 21.74 o 12 12 0 5.47 12.99 15.91 o -2 13 0 693.69 789.56 47.37 o -1 13 0 68.61 74.32 23.81 o 0 13 0 51.89 51.63 20.82 o 2 13 0 440.36 513.70 32.85 o 3 13 0 729.80 923.97 41.57 o 4 13 0 856.38 1106.37 45.41 o 5 13 0 148.66 171.41 23.48 o 6 13 0 153.80 145.33 23.58 o 7 13 0 586.93 618.40 36.58 o 9 13 0 231.34 254.81 29.36 o 10 13 0 5.84 -4.14 15.97 o 11 13 0 173.53 203.48 26.45 o -1 14 0 95.71 103.07 26.61 o 0 14 0 273.80 301.19 37.01 o 1 14 0 436.32 446.07 38.53 o 3 14 0 17.59 14.46 18.58 o 4 14 0 21.56 26.31 19.68 o 5 14 0 410.38 449.03 33.71 o 6 14 0 826.19 974.86 46.36 o 7 14 0 540.75 676.20 42.93 o 8 14 0 14.68 20.05 19.31 o 9 14 0 350.93 403.48 35.99 o 10 14 0 276.62 285.24 33.24 o 3 15 0 465.93 538.22 37.07 o 4 15 0 407.38 401.98 35.41 o 5 15 0 155.89 174.11 27.73 o 6 15 0 15.57 42.46 23.33 o 7 15 0 228.16 235.34 31.09 o 8 15 0 290.05 337.14 37.00 o -7 -15 1 97.73 127.32 27.04 o -6 -15 1 5.01 3.75 19.92 o -5 -15 1 452.74 528.85 42.95 o -4 -15 1 597.03 727.14 45.17 o -3 -15 1 219.66 265.39 32.10 o -9 -14 1 26.85 27.14 20.35 o -8 -14 1 125.53 168.91 28.08 o -7 -14 1 507.92 671.13 44.89 o -6 -14 1 588.39 703.74 43.14 o -5 -14 1 284.41 405.34 38.12 o -4 -14 1 10.46 18.26 19.97 o -3 -14 1 314.16 333.38 32.72 o -2 -14 1 552.69 626.73 38.02 o 0 -14 1 53.74 72.96 25.20 o -11 -13 1 67.88 98.37 23.68 o -10 -13 1 7.99 -2.82 16.60 o -9 -13 1 310.10 406.89 35.54 o -8 -13 1 1887.18 1961.34 60.51 o -7 -13 1 898.48 1091.90 50.19 o -6 -13 1 0.70 25.89 20.26 o -5 -13 1 579.58 674.86 38.79 o -4 -13 1 1107.61 1300.25 50.12 o -3 -13 1 378.60 448.40 32.83 o -2 -13 1 103.14 118.50 20.96 o 0 -13 1 635.01 686.84 43.89 o 1 -13 1 605.43 742.66 47.23 o 2 -13 1 215.90 293.04 34.81 o -11 -12 1 301.97 308.57 30.25 o -10 -12 1 633.19 737.98 41.63 o -9 -12 1 566.40 636.21 37.89 o -8 -12 1 93.88 100.03 21.04 o -7 -12 1 244.75 350.21 32.07 o -6 -12 1 1878.85 2205.94 60.08 o -5 -12 1 1815.55 2032.51 57.88 o -4 -12 1 262.83 237.02 23.69 o -3 -12 1 63.62 82.42 19.83 o -2 -12 1 879.11 1041.58 42.18 o -1 -12 1 1371.80 1699.59 50.18 o 1 -12 1 17.86 17.66 18.63 o 2 -12 1 97.66 121.50 25.23 o -12 -11 1 504.98 612.04 37.03 o -11 -11 1 506.62 561.87 34.64 o -10 -11 1 56.32 78.03 19.32 o -9 -11 1 479.66 509.54 31.99 o -8 -11 1 1257.90 1371.68 49.37 o -7 -11 1 1126.37 1170.98 44.19 o -6 -11 1 282.58 308.51 27.07 o -5 -11 1 11.90 4.83 11.62 o -4 -11 1 121.18 196.64 24.31 o -3 -11 1 2990.36 3773.68 70.51 o -2 -11 1 1809.71 1968.89 48.89 o -1 -11 1 32.80 38.56 13.94 o 0 -11 1 550.17 582.11 28.18 o 1 -11 1 910.63 847.23 40.14 o 2 -11 1 666.99 658.30 38.79 o 3 -11 1 507.14 547.43 38.28 o -12 -10 1 10.11 12.88 14.11 o -11 -10 1 119.42 161.02 21.94 o -10 -10 1 921.87 1000.88 39.38 o -9 -10 1 1935.64 1957.91 51.72 o -8 -10 1 878.63 982.26 38.34 o -7 -10 1 220.76 228.96 22.90 o -6 -10 1 1534.17 1458.45 41.07 o -5 -10 1 2089.10 2602.40 58.26 o -4 -10 1 1263.40 1425.63 41.52 o -3 -10 1 314.55 351.39 23.99 o -2 -10 1 75.18 98.96 15.86 o -1 -10 1 625.74 709.72 29.58 o 0 -10 1 2004.46 2216.68 45.84 o 1 -10 1 1154.69 1278.28 27.74 o 2 -10 1 49.20 67.63 19.18 o 3 -10 1 202.03 207.09 21.77 o 4 -10 1 863.75 844.38 24.42 o 5 -10 1 1003.53 935.66 31.72 o 6 -10 1 418.28 387.53 24.85 o -12 -9 1 904.69 1029.51 38.95 o -11 -9 1 914.71 912.80 36.93 o -10 -9 1 432.93 464.94 27.63 o -9 -9 1 0.51 2.17 11.48 o -8 -9 1 719.81 808.48 34.21 o -7 -9 1 2379.28 2548.18 52.57 o -6 -9 1 3084.52 2945.13 52.74 o -5 -9 1 318.13 308.41 23.67 o -4 -9 1 2465.43 2472.62 138.46 o -3 -9 1 2021.40 1739.95 461.33 o -2 -9 1 1144.58 1182.76 207.02 o -1 -9 1 763.54 765.81 56.82 o 0 -9 1 414.87 354.69 17.91 o 1 -9 1 7.56 9.76 5.78 o 2 -9 1 1966.72 1987.12 109.60 o 3 -9 1 2810.84 2733.93 119.88 o 4 -9 1 802.86 748.89 26.72 o 5 -9 1 144.13 128.50 16.11 o 6 -9 1 77.90 104.87 16.44 o 7 -9 1 506.89 587.09 30.79 o -11 -8 1 19.25 20.29 12.90 o -10 -8 1 1065.14 1087.32 24.22 o -9 -8 1 1838.60 1924.99 30.77 o -8 -8 1 1562.92 1715.68 70.56 o -7 -8 1 346.35 311.34 13.94 o -6 -8 1 163.45 178.65 46.48 o -5 -8 1 2460.65 2425.66 122.43 o -4 -8 1 4545.79 4696.04 111.32 o -3 -8 1 2447.33 2140.30 354.72 o -2 -8 1 28.41 38.23 6.82 o -1 -8 1 1612.00 1520.49 87.55 o 0 -8 1 1971.38 1984.92 26.00 o 1 -8 1 1362.89 1394.04 31.02 o 2 -8 1 915.00 951.44 16.17 o 3 -8 1 189.00 204.46 13.71 o 4 -8 1 95.97 92.91 10.88 o 5 -8 1 1516.21 1626.44 32.43 o 6 -8 1 1996.71 2164.32 47.90 o 7 -8 1 1118.73 1197.19 39.68 o 8 -8 1 60.61 69.60 17.24 o -13 -7 1 20.86 25.29 14.83 o -12 -7 1 395.48 417.49 26.89 o -11 -7 1 2084.40 2163.78 82.20 o -10 -7 1 2221.50 2444.69 86.78 o -9 -7 1 379.85 377.20 15.66 o -8 -7 1 355.45 323.46 19.69 o -7 -7 1 2754.55 2851.04 71.05 o -6 -7 1 2652.13 2921.65 138.76 o -5 -7 1 970.49 1042.12 113.66 o -4 -7 1 171.25 331.84 144.87 o -3 -7 1 572.69 580.69 31.81 o -2 -7 1 4413.16 4538.82 428.48 o -1 -7 1 6704.31 6594.85 141.11 o 0 -7 1 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