#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213070.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_2213070_Fobs loop_ _publ_author_name 'Tadbuppa, Primjira P.' 'Tiekink, Edward R. T.' _publ_section_title ; [O-Methyl N-(4-chlorophenyl)thiocarbamato-\kS](triethylphosphine-\kP)gold(I) ; _journal_coeditor_code YA2047 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1101 _journal_page_last m1102 _journal_volume 63 _journal_year 2007 _space_group_IT_number 85 _symmetry_space_group_name_Hall '-P 4a' _symmetry_space_group_name_H-M 'P 4/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 21.5192 _cell_length_b 21.5192 _cell_length_c 7.7834 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file ya2047Isup2.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 540.56 _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' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -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 1 0 96.07 -6.23 6.23 o 0 2 0 217288.58 121164.50 6332.55 o 2 2 0 33872.21 37019.15 1432.96 o -1 3 0 60961.65 53787.18 9073.27 o 1 3 0 72518.47 66406.93 17967.27 o 3 3 0 251676.00 273263.31 14169.98 o -2 4 0 307.60 284.34 110.96 o 0 4 0 1041.65 1251.14 60.90 o 2 4 0 15937.66 17887.52 961.39 o 4 4 0 70205.66 71852.75 2248.27 o -3 5 0 220288.50 216939.34 6514.92 o -1 5 0 126819.41 121695.20 5189.92 o 1 5 0 4120.79 4114.90 170.71 o 3 5 0 222865.23 217931.66 27367.34 o 5 5 0 171413.61 175550.05 6870.04 o -4 6 0 25.61 8.90 33.92 o -2 6 0 51378.12 54726.46 1658.39 o 0 6 0 18948.06 18817.21 1195.40 o 2 6 0 51178.93 53245.06 2435.12 o 4 6 0 54489.57 58100.17 1746.15 o 6 6 0 25663.44 27008.90 653.92 o -5 7 0 19899.98 21425.40 523.17 o -3 7 0 63964.37 67908.18 1788.27 o -1 7 0 3690.72 4019.48 151.98 o 1 7 0 822.96 1010.12 75.80 o 3 7 0 29747.70 30871.65 959.97 o 5 7 0 30924.82 32548.33 874.36 o 7 7 0 3045.05 3752.76 151.98 o -6 8 0 62963.84 66480.09 1561.73 o -4 8 0 6313.86 6925.56 494.65 o -2 8 0 34766.74 38125.82 1048.71 o 0 8 0 292209.09 306373.41 14637.17 o 2 8 0 130784.73 136728.36 4083.55 o 4 8 0 6020.25 6157.24 244.19 o 6 8 0 54146.01 56214.00 1478.02 o 8 8 0 238701.45 231724.28 5961.04 o -7 9 0 3043.64 2810.06 192.61 o -5 9 0 19868.17 9912.27 6557.47 o -3 9 0 16471.81 17469.05 429.36 o -1 9 0 1131.55 1350.29 66.20 o 1 9 0 9859.80 10957.91 368.07 o 3 9 0 17826.12 18033.94 589.50 o 5 9 0 48886.53 51201.38 1567.23 o 7 9 0 15682.42 16124.26 461.03 o 9 9 0 7919.08 8600.66 275.66 o -8 10 0 95170.71 100103.93 2339.52 o -6 10 0 29126.46 30891.04 1009.13 o -4 10 0 1307.68 1432.00 73.04 o -2 10 0 13651.03 14500.18 403.21 o 0 10 0 25170.38 27753.46 870.94 o 2 10 0 43404.15 45201.21 1781.29 o 4 10 0 2081.01 1892.82 127.08 o 6 10 0 36255.88 37263.48 995.54 o 8 10 0 33637.62 34668.08 936.14 o 10 10 0 56514.79 59102.19 1563.56 o -9 11 0 52129.19 54637.35 1301.52 o -7 11 0 738.26 753.17 74.59 o -5 11 0 31783.58 33852.36 2137.87 o -3 11 0 49895.17 55431.94 1289.94 o -1 11 0 31016.08 33209.04 1287.89 o 1 11 0 15969.03 17119.24 738.61 o 3 11 0 123658.51 130544.68 3910.56 o 5 11 0 129841.93 135434.64 4060.18 o 7 11 0 60937.49 62442.53 1438.91 o 9 11 0 4038.46 4130.89 163.59 o 11 11 0 53506.98 52491.99 1396.19 o -10 12 0 8270.46 7829.66 404.99 o -8 12 0 3766.89 3793.60 181.90 o -6 12 0 52.01 11.31 37.51 o -4 12 0 378.25 390.51 52.89 o -2 12 0 93.06 69.94 56.52 o 0 12 0 175.67 239.25 49.27 o 2 12 0 927.14 1170.20 315.02 o 4 12 0 2797.88 3074.37 171.24 o 6 12 0 4421.02 4425.65 386.07 o 8 12 0 1937.05 1814.93 109.20 o 10 12 0 605.58 585.32 57.99 o 12 12 0 813.89 801.95 113.79 o -11 13 0 50389.76 49887.04 1193.93 o -9 13 0 14145.74 13391.59 446.82 o -7 13 0 11066.46 6924.64 2456.00 o -5 13 0 60220.48 65630.81 1646.92 o -3 13 0 71938.16 77730.26 1798.97 o -1 13 0 32348.29 34325.74 1070.97 o 1 13 0 58.29 104.97 140.41 o 3 13 0 45189.84 46555.09 1780.63 o 5 13 0 119300.84 124363.30 3737.56 o 7 13 0 35020.71 38281.38 1200.39 o 9 13 0 834.98 841.19 116.34 o 11 13 0 25184.46 25278.11 823.60 o 13 13 0 22393.43 20815.75 1312.51 o -12 14 0 3509.97 3300.26 167.37 o -10 14 0 1045.38 1088.84 90.78 o -8 14 0 13316.71 13695.29 328.23 o -6 14 0 43964.43 49332.04 1160.94 o -4 14 0 6449.87 7163.80 208.50 o -2 14 0 22153.99 23680.73 1694.06 o 0 14 0 29654.81 30685.72 1334.68 o 2 14 0 26623.17 28558.75 1135.43 o 4 14 0 1665.67 1673.06 143.06 o 6 14 0 24594.43 24340.52 794.05 o 8 14 0 50119.41 43125.17 7006.06 o 10 14 0 39595.03 39877.60 1254.58 o 12 14 0 1795.18 1714.69 151.08 o 14 14 0 6361.79 5486.66 221.11 o -13 15 0 7531.65 7756.25 273.82 o -11 15 0 17880.10 16791.01 435.82 o -9 15 0 111.62 101.82 68.02 o -7 15 0 322.76 325.01 53.78 o -5 15 0 19547.07 20396.68 1000.70 o -3 15 0 31908.68 34467.39 1227.72 o -1 15 0 7717.33 7622.59 259.19 o 1 15 0 10673.52 11453.78 730.45 o 3 15 0 946.13 1207.99 246.64 o 5 15 0 13826.78 14147.77 664.39 o 7 15 0 100.19 244.55 109.25 o 9 15 0 259.66 252.24 111.56 o 11 15 0 2208.85 2153.75 159.60 o 13 15 0 1765.40 1641.21 127.25 o 15 15 0 25.77 -48.06 81.11 o -14 16 0 9491.55 9540.20 319.28 o -12 16 0 3103.85 3077.58 155.05 o -10 16 0 4513.95 4417.77 161.52 o -8 16 0 48676.52 34614.93 9977.49 o -6 16 0 49677.87 52795.95 1240.57 o -4 16 0 14294.44 14792.30 440.13 o -2 16 0 14548.31 14671.00 685.97 o 0 16 0 85187.76 94194.69 6345.16 o 2 16 0 43079.31 48242.38 1853.18 o 4 16 0 11841.14 12296.39 568.63 o 6 16 0 14514.42 13945.32 1033.30 o 8 16 0 62146.64 62275.85 2989.73 o 10 16 0 21635.82 20795.66 812.26 o 12 16 0 2448.20 2744.95 194.02 o 14 16 0 735.78 799.27 105.85 o 16 16 0 9914.45 9533.90 325.27 o -15 17 0 1709.06 1636.59 129.94 o -13 17 0 32.72 58.94 79.62 o -11 17 0 1044.22 1060.73 101.67 o -9 17 0 1125.40 617.67 204.87 o -7 17 0 3936.02 4035.62 165.11 o -5 17 0 6544.53 7332.94 261.07 o -3 17 0 13882.68 10022.75 3257.89 o -1 17 0 86.13 99.06 99.36 o 1 17 0 272.51 381.78 153.03 o 3 17 0 12776.99 12602.71 866.55 o 5 17 0 17292.01 18066.75 1572.60 o 7 17 0 1997.12 1804.03 268.11 o 9 17 0 295.74 304.71 108.64 o 11 17 0 6821.57 6537.68 291.24 o 13 17 0 8421.30 7964.31 287.25 o 15 17 0 760.79 945.72 116.02 o 17 17 0 315.19 411.92 97.18 o -16 18 0 6196.93 6358.13 247.18 o -14 18 0 6610.06 6530.56 315.93 o -12 18 0 3219.51 3218.81 158.08 o -10 18 0 13921.21 12393.06 518.35 o -8 18 0 21865.25 21272.41 1698.65 o -6 18 0 31381.10 30928.61 1237.58 o -4 18 0 10972.08 11480.18 468.54 o -2 18 0 17827.86 19240.54 663.29 o 0 18 0 11081.67 12490.58 473.90 o 2 18 0 16677.78 17084.33 1437.16 o 4 18 0 9149.41 9299.25 468.51 o 6 18 0 5351.09 5043.10 311.87 o 8 18 0 5303.37 5418.19 451.41 o 10 18 0 5064.61 4995.63 394.14 o 12 18 0 427.05 397.93 100.91 o 14 18 0 811.74 1011.69 118.40 o 16 18 0 618.06 746.88 110.39 o 18 18 0 4273.40 4597.54 209.08 o -17 19 0 3269.71 3512.13 180.20 o -15 19 0 589.68 816.64 105.87 o -13 19 0 4214.02 4227.18 188.21 o -11 19 0 8335.75 8422.04 281.66 o -9 19 0 11041.13 10359.69 886.76 o -7 19 0 1481.52 1662.42 185.31 o -5 19 0 34280.64 35796.66 1165.50 o -3 19 0 42110.59 46253.07 1782.10 o -1 19 0 21056.29 22671.09 767.84 o 1 19 0 163.35 215.67 114.32 o 3 19 0 13060.68 14200.82 634.26 o 5 19 0 14175.75 14804.60 2674.66 o 7 19 0 10327.29 9670.60 473.01 o 9 19 0 4.82 54.89 170.46 o 11 19 0 11708.69 11410.36 338.58 o 13 19 0 22161.90 22494.15 821.12 o 15 19 0 8068.14 8326.71 356.52 o 17 19 0 196.30 272.07 97.48 o 19 19 0 2423.01 2420.89 158.32 o -18 20 0 2474.00 2649.29 226.83 o -16 20 0 388.76 315.54 92.14 o -14 20 0 974.60 938.37 107.23 o -12 20 0 718.18 677.40 90.73 o -10 20 0 330.22 265.60 138.66 o -8 20 0 49.17 317.26 124.17 o -6 20 0 159.21 288.65 122.56 o -4 20 0 1.17 40.47 91.07 o -2 20 0 608.32 714.24 122.93 o 0 20 0 230.34 271.93 109.19 o 2 20 0 62.36 62.88 106.84 o 4 20 0 6.87 -111.31 118.80 o 6 20 0 14.00 -0.91 133.98 o 8 20 0 45.27 129.56 128.36 o 10 20 0 783.58 921.10 113.94 o 12 20 0 237.13 319.73 97.54 o 14 20 0 1320.75 1641.68 137.63 o 16 20 0 986.87 1191.65 150.91 o 18 20 0 107.58 167.44 94.68 o 20 20 0 317.47 272.54 100.43 o -19 21 0 5133.64 4842.80 250.93 o -17 21 0 3681.56 3867.41 218.23 o -15 21 0 68.82 205.64 140.89 o -13 21 0 5585.48 6288.45 535.76 o -11 21 0 11362.82 11395.90 879.49 o -9 21 0 12438.53 12945.98 506.13 o -7 21 0 89.08 132.65 149.87 o -5 21 0 19801.60 21698.71 901.09 o -3 21 0 23738.11 25962.52 1058.25 o -1 21 0 11691.76 12701.19 477.54 o 1 21 0 62.38 182.37 107.28 o 3 21 0 5624.24 5606.30 319.94 o 5 21 0 9049.81 9884.43 541.83 o 7 21 0 5069.44 5120.13 315.14 o 9 21 0 6.41 -26.92 130.86 o 11 21 0 3760.60 3976.24 195.99 o 13 21 0 9429.60 9871.13 662.92 o 15 21 0 4505.68 4995.25 224.09 o 17 21 0 589.95 674.53 110.99 o 19 21 0 392.58 450.97 108.82 o 21 21 0 1933.21 2413.18 205.91 o -20 22 0 1458.20 1419.74 211.14 o -18 22 0 199.05 249.96 198.17 o -16 22 0 695.22 849.12 248.30 o -14 22 0 1784.55 1894.09 260.74 o -12 22 0 438.28 544.64 166.02 o -10 22 0 2168.54 2376.18 375.60 o -8 22 0 4574.41 4541.19 229.70 o -6 22 0 9097.89 9685.42 474.81 o -4 22 0 3874.52 4168.39 283.06 o -2 22 0 1141.19 1378.65 146.75 o 0 22 0 4883.09 5153.50 261.59 o 2 22 0 8365.61 8857.74 376.33 o 4 22 0 1239.00 1126.41 152.24 o 6 22 0 2236.32 2273.74 245.50 o 8 22 0 5698.30 5431.54 215.69 o 10 22 0 10625.89 10675.76 639.30 o 12 22 0 2104.20 2400.39 215.99 o 14 22 0 3401.84 3169.58 187.72 o 16 22 0 6858.92 7075.43 256.02 o 18 22 0 3530.26 3478.87 201.78 o 20 22 0 358.66 318.96 104.60 o -19 23 0 2760.54 3020.87 271.62 o -17 23 0 501.48 506.66 161.14 o -15 23 0 5.31 -138.75 193.86 o -13 23 0 1113.60 1324.50 422.24 o -11 23 0 4133.34 4445.22 296.59 o -9 23 0 3289.59 3155.42 327.63 o -7 23 0 433.97 468.68 107.79 o -5 23 0 2427.00 2336.12 216.79 o -3 23 0 4908.69 5657.25 341.14 o -1 23 0 59.64 164.90 140.38 o 1 23 0 259.08 156.28 113.08 o 3 23 0 1490.69 1585.96 164.80 o 5 23 0 2583.51 2702.53 199.80 o 7 23 0 880.85 883.51 106.65 o 9 23 0 739.87 1032.90 124.06 o 11 23 0 148.92 26.68 87.95 o 13 23 0 452.12 492.79 97.75 o 15 23 0 129.54 151.76 87.80 o 17 23 0 708.07 873.92 125.10 o 19 23 0 330.63 308.16 102.82 o -18 24 0 202.28 130.40 142.85 o -16 24 0 4262.22 4799.74 323.55 o -14 24 0 5603.37 6255.87 536.09 o -12 24 0 1771.52 1908.36 316.68 o -10 24 0 200.53 142.09 149.96 o -8 24 0 5911.76 6058.78 238.60 o -6 24 0 9051.28 10036.16 567.14 o -4 24 0 3572.55 3794.22 184.56 o -2 24 0 726.58 762.35 170.68 o 0 24 0 9561.17 10070.80 744.96 o 2 24 0 7682.24 7803.14 444.35 o 4 24 0 1323.36 1631.83 190.13 o 6 24 0 218.09 223.25 113.31 o 8 24 0 8939.89 9497.07 341.30 o 10 24 0 9037.68 9397.14 405.24 o 12 24 0 1955.34 2091.85 166.49 o 14 24 0 410.02 582.47 130.61 o 16 24 0 5535.51 6118.50 271.06 o 18 24 0 2808.15 3252.10 219.29 o -17 25 0 290.57 209.79 185.56 o -15 25 0 270.84 184.27 148.27 o -13 25 0 9.46 296.76 250.29 o -11 25 0 312.63 677.50 268.88 o -9 25 0 38.92 37.86 139.46 o -7 25 0 89.62 239.45 105.96 o -5 25 0 7.10 -13.09 94.37 o -3 25 0 1707.52 1864.66 161.69 o -1 25 0 1800.10 1821.58 163.33 o 1 25 0 424.51 679.22 97.04 o 3 25 0 579.76 553.51 108.64 o 5 25 0 2531.10 2783.08 173.03 o 7 25 0 63.26 -8.65 86.99 o 9 25 0 781.18 812.35 119.02 o 11 25 0 2484.37 2634.70 178.11 o 13 25 0 4507.09 5246.91 272.14 o 15 25 0 612.05 789.21 141.94 o 17 25 0 27.83 21.56 107.99 o -14 26 0 3881.39 4054.55 937.25 o -12 26 0 721.57 841.45 255.43 o -10 26 0 660.14 582.53 141.60 o -8 26 0 1789.02 2350.21 428.05 o -6 26 0 2972.52 2666.18 187.90 o -4 26 0 658.48 522.76 125.25 o -2 26 0 2195.69 2281.98 176.22 o 0 26 0 4123.67 4236.19 233.86 o 2 26 0 3128.48 3462.25 218.15 o 4 26 0 1813.12 1997.25 153.36 o 6 26 0 55.69 118.37 95.82 o 8 26 0 879.37 742.65 119.63 o 10 26 0 2234.03 2463.61 168.46 o 12 26 0 1150.46 1311.85 139.24 o 14 26 0 31.68 114.15 106.02 o -13 27 0 567.62 640.25 172.45 o -11 27 0 1961.06 1978.73 348.54 o -9 27 0 1828.57 2220.39 343.90 o -7 27 0 183.39 454.77 262.90 o -5 27 0 367.77 318.57 113.05 o -3 27 0 3949.32 3861.57 224.27 o -1 27 0 4392.01 5010.02 328.29 o 1 27 0 78.93 95.50 104.87 o 3 27 0 2271.28 2355.52 165.22 o 5 27 0 6437.53 6765.28 272.78 o 7 27 0 3523.85 4154.62 213.95 o 9 27 0 7.61 26.26 87.47 o 11 27 0 1509.78 1543.70 143.17 o 13 27 0 4210.77 4244.87 256.19 o -10 28 0 169.23 729.62 278.17 o -8 28 0 89.57 434.19 232.03 o -6 28 0 26.59 87.25 126.92 o -4 28 0 187.76 228.78 113.52 o -2 28 0 266.02 273.83 116.04 o 0 28 0 169.16 194.53 111.03 o 2 28 0 5.82 165.72 110.19 o 4 28 0 64.78 193.37 101.43 o 6 28 0 697.30 849.82 125.94 o 8 28 0 158.53 11.37 98.75 o 10 28 0 3.57 -35.20 81.64 o -7 29 0 24.14 -121.49 212.11 o -5 29 0 586.04 830.84 172.84 o -3 29 0 2846.81 2748.15 195.53 o -1 29 0 2409.27 2655.69 204.47 o 1 29 0 26.74 108.23 112.53 o 3 29 0 1319.06 1366.74 156.90 o 5 29 0 3413.69 3530.12 261.79 o 7 29 0 2240.13 2306.60 204.39 o -4 30 0 170.47 110.47 119.61 o -2 30 0 202.77 303.40 112.42 o 0 30 0 1467.22 1622.25 413.43 o 2 30 0 2945.19 3005.48 211.10 o 4 30 0 548.42 781.01 196.18 o 0 0 1 174516.95 183968.08 6815.02 o 0 1 1 6975.95 8025.15 180.92 o 1 1 1 10006.57 11848.74 241.05 o -1 2 1 23569.90 23865.58 1624.14 o 0 2 1 120013.74 140966.80 2433.60 o 1 2 1 698.85 714.79 22.13 o 2 2 1 95894.37 108148.33 1862.02 o -2 3 1 4819.34 5331.80 109.44 o -1 3 1 46896.81 53047.40 979.66 o 0 3 1 28315.17 32903.80 611.84 o 1 3 1 38220.02 43450.43 802.49 o 2 3 1 178806.36 196121.38 3821.39 o 3 3 1 148579.19 159967.17 2913.97 o -3 4 1 2257.89 2277.43 63.16 o -2 4 1 11455.15 12737.55 263.34 o -1 4 1 6437.78 6757.86 150.21 o 0 4 1 72.31 -10.18 38.13 o 1 4 1 478.03 422.13 33.20 o 2 4 1 17036.41 19382.47 400.81 o 3 4 1 93.90 81.18 24.95 o 4 4 1 303.10 327.83 38.53 o -4 5 1 13130.47 13991.70 274.79 o -3 5 1 119365.80 128264.84 2515.02 o -2 5 1 23126.12 25940.52 481.99 o -1 5 1 5244.23 5345.78 117.08 o 0 5 1 11217.28 11413.68 199.10 o 1 5 1 75962.25 85637.48 1472.61 o 2 5 1 4841.40 5050.44 98.97 o 3 5 1 236285.59 257905.03 4160.94 o 4 5 1 25682.72 29206.32 486.52 o 5 5 1 102967.83 112040.71 1739.80 o -5 6 1 48167.42 52144.48 903.48 o -4 6 1 3412.23 3377.28 74.57 o -3 6 1 19630.63 21799.98 411.91 o -2 6 1 26282.96 28408.37 565.93 o -1 6 1 15570.80 16946.12 324.33 o 0 6 1 151527.58 161775.92 2621.63 o 1 6 1 113.32 159.81 32.52 o 2 6 1 112330.05 124730.93 1934.66 o 3 6 1 60632.73 67485.59 1054.02 o 4 6 1 2557.03 2405.47 66.83 o 5 6 1 19749.28 21708.70 370.23 o 6 6 1 22055.12 22652.01 383.67 o -6 7 1 81.10 126.14 26.73 o -5 7 1 49843.33 53027.52 965.96 o -4 7 1 1091.19 1239.91 48.67 o -3 7 1 46746.82 49776.32 918.28 o -2 7 1 2335.81 2407.87 111.99 o -1 7 1 663.15 669.93 38.61 o 0 7 1 18537.39 19935.05 359.66 o 1 7 1 314.43 405.48 33.60 o 2 7 1 15907.31 17944.98 308.38 o 3 7 1 30629.99 33458.85 533.84 o 4 7 1 1422.03 1417.37 46.72 o 5 7 1 8009.65 8152.92 161.17 o 6 7 1 5394.12 5609.89 120.82 o 7 7 1 543.31 508.92 37.13 o -7 8 1 323.00 244.12 33.52 o -6 8 1 79267.72 79129.25 1309.65 o -5 8 1 12811.85 13007.53 373.88 o -4 8 1 3598.19 3667.74 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