#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2006904.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_2006904_Fobs loop_ _publ_author_name 'Churakov, A. V.' 'Kuz'mina, L. G.' 'Howard, J. A. K.' 'Grandberg, K. I.' _publ_section_title ; (2,3-Dioxoindolinyl-N)(triphenylphosphine-P)gold(I) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 54 _journal_page_last 56 _journal_volume 54 _journal_year 1998 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1168.00 _[local]_cod_data_source_file bm1167sup2.hkl _[local]_cod_data_source_block b #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 28129.04 32455.56 1304.07 o 2 0 0 24637.88 24236.84 1001.53 o 3 0 0 93433.17 90194.55 3582.38 o 4 0 0 8661.77 8204.47 416.70 o 5 0 0 9723.85 9487.15 335.16 o 6 0 0 41038.41 38880.82 1127.37 o 7 0 0 9628.87 9317.89 481.52 o 8 0 0 2077.25 2378.09 144.90 o 9 0 0 10337.84 10677.09 574.93 o 10 0 0 6132.64 6255.23 321.57 o 11 0 0 27.02 -757.47 157.13 < 12 0 0 5702.48 5451.35 491.13 o 1 1 0 78171.73 82130.66 2433.78 o 2 1 0 67624.25 72105.59 1368.04 o 3 1 0 690.71 855.20 54.54 o 4 1 0 35766.09 32760.38 765.00 o 5 1 0 49337.80 47399.02 938.28 o 6 1 0 160.30 102.50 52.13 o 7 1 0 9680.04 9803.04 233.96 o 8 1 0 16097.70 16795.00 330.45 o 9 1 0 37.83 58.69 76.77 o 10 1 0 3165.99 3159.72 179.81 o 11 1 0 7812.59 7453.66 365.82 o 0 2 0 14484.59 15084.99 439.07 o 1 2 0 351.76 435.54 37.18 o 2 2 0 289.75 476.13 43.52 x 3 2 0 92058.53 92565.70 1801.37 o 4 2 0 22336.47 22179.47 476.89 o 5 2 0 1310.91 1122.86 77.02 o 6 2 0 32736.77 31342.03 672.33 o 7 2 0 10113.09 9756.11 271.10 o 8 2 0 1964.40 1775.76 120.51 o 9 2 0 14129.89 14253.29 371.93 o 10 2 0 5035.90 5341.84 240.61 o 11 2 0 319.09 154.17 206.05 o 1 3 0 34848.43 35278.61 699.17 o 2 3 0 59538.66 62342.59 1087.86 o 3 3 0 431.80 530.60 51.58 o 4 3 0 23266.27 21286.04 465.16 o 5 3 0 24666.96 22221.87 543.37 o 6 3 0 1792.30 1709.62 102.19 o 7 3 0 14203.66 14319.06 418.67 o 8 3 0 34394.54 33376.02 851.42 o 9 3 0 1415.03 1437.35 136.27 o 10 3 0 5691.29 5892.40 410.31 o 11 3 0 12185.44 13399.63 748.72 o 0 4 0 29773.56 28835.52 825.60 o 1 4 0 7639.76 7873.97 236.60 o 2 4 0 3546.92 3169.06 97.36 o 3 4 0 50764.38 50180.71 1218.49 o 4 4 0 9921.57 9407.28 223.41 o 5 4 0 3123.37 2970.70 121.27 o 6 4 0 28161.26 26367.60 679.94 o 7 4 0 15502.94 15578.70 574.91 o 8 4 0 1281.48 1426.94 129.15 o 9 4 0 16733.36 16487.03 624.70 o 10 4 0 6346.36 6195.26 329.89 o 11 4 0 1443.17 1698.47 335.83 o 1 5 0 42224.25 42031.70 842.15 o 2 5 0 36312.45 36620.89 745.98 o 3 5 0 113.04 236.85 94.54 o 4 5 0 24768.68 23991.80 746.08 o 5 5 0 31231.66 29982.95 604.63 o 6 5 0 91.62 58.10 74.93 o 7 5 0 9838.94 9604.74 447.37 o 8 5 0 10582.17 11122.34 489.54 o 9 5 0 677.92 615.86 144.12 o 10 5 0 3076.97 3170.24 251.70 o 11 5 0 6049.36 6139.14 356.16 o 0 6 0 89455.34 88160.75 2421.08 o 1 6 0 11052.57 11074.01 269.03 o 2 6 0 15888.33 15078.43 350.23 o 3 6 0 43981.84 41126.71 845.03 o 4 6 0 7291.08 7802.05 298.00 o 5 6 0 12914.65 12680.35 385.16 o 6 6 0 15371.61 14468.68 533.70 o 7 6 0 5285.88 4990.75 376.96 o 8 6 0 2153.63 2156.42 294.37 o 9 6 0 7054.66 7258.30 366.99 o 10 6 0 3619.23 3077.22 275.15 o 1 7 0 36523.81 36214.22 751.68 o 2 7 0 22221.89 21512.17 480.09 o 3 7 0 5.40 68.53 57.11 o 4 7 0 26119.70 25910.73 570.55 o 5 7 0 26635.88 25794.93 835.27 o 6 7 0 939.91 859.50 140.85 o 7 7 0 9717.38 9454.50 488.70 o 8 7 0 9377.69 8704.25 390.99 o 9 7 0 27.41 156.45 524.75 o 10 7 0 2706.11 2848.20 574.67 o 0 8 0 28224.27 27537.69 844.75 o 1 8 0 12581.63 12589.29 319.78 o 2 8 0 4397.99 4486.74 161.99 o 3 8 0 22845.64 21269.79 651.68 o 4 8 0 8512.66 8640.92 301.30 o 5 8 0 2628.86 2206.64 186.14 o 6 8 0 15501.83 15712.16 583.25 o 7 8 0 6156.29 5918.31 312.66 o 8 8 0 1318.94 1216.40 183.80 o 9 8 0 5686.08 6273.80 355.32 o 10 8 0 2583.88 2779.85 264.14 o 1 9 0 11655.37 12151.74 318.30 o 2 9 0 16333.90 16288.67 400.45 o 3 9 0 1427.37 1031.49 119.84 o 4 9 0 6869.93 6736.42 609.46 o 5 9 0 5313.86 5358.02 288.41 o 6 9 0 699.48 711.98 269.08 o 7 9 0 4396.54 4651.25 295.23 o 8 9 0 9385.43 9472.14 451.48 o 9 9 0 720.07 418.36 174.11 o 0 10 0 11295.13 12034.81 568.50 o 1 10 0 3155.85 3114.08 142.39 o 2 10 0 3725.78 3604.03 157.90 o 3 10 0 14881.23 15471.07 574.16 o 4 10 0 10043.56 9571.45 785.09 o 5 10 0 118.30 109.92 112.38 o 6 10 0 10608.17 10369.85 457.60 o 7 10 0 3655.34 3737.21 740.18 o 8 10 0 529.43 687.12 254.98 o 1 11 0 10742.98 11166.83 405.74 o 2 11 0 11345.76 11356.42 377.74 o 3 11 0 77.00 -70.77 120.01 < 4 11 0 7075.28 6189.16 329.05 o 5 11 0 10542.49 10256.79 460.77 o 6 11 0 40.23 -69.05 206.79 o 7 11 0 6238.90 5835.98 337.53 o 8 11 0 3403.42 3304.69 276.84 o 0 12 0 14389.49 13911.79 537.13 o 1 12 0 2769.54 2558.39 147.17 o 2 12 0 2218.97 2233.78 210.14 o 3 12 0 5721.25 5612.23 319.76 o 4 12 0 307.43 486.40 147.09 o 5 12 0 2653.61 2812.35 332.20 o 6 12 0 6877.48 6263.64 529.09 o 7 12 0 705.11 616.39 656.01 o 1 13 0 5917.72 5533.39 765.73 o 2 13 0 5526.61 5397.11 318.55 o 3 13 0 270.58 113.06 354.29 o 4 13 0 6887.49 7001.34 375.74 o 5 13 0 3086.35 3295.82 269.61 o 1 14 0 1825.18 1517.94 208.62 o 2 14 0 1246.99 1340.29 586.39 o 3 14 0 7605.55 7337.85 397.79 o -12 1 1 208.19 109.70 228.29 o -11 1 1 55.71 189.55 164.52 o -10 1 1 859.13 958.38 272.37 o -9 1 1 533.47 595.02 91.72 o -8 1 1 4319.01 4288.66 146.09 o -7 1 1 79.54 68.45 65.33 o -6 1 1 569.86 514.92 62.25 o -5 1 1 3.91 -4.47 45.79 o -4 1 1 106.60 115.20 42.39 o -3 1 1 102.93 193.82 55.42 o -2 1 1 3727.70 4016.45 120.79 o -1 1 1 34.30 58.88 27.09 o 0 1 1 437.93 454.00 28.74 o 1 1 1 6399.51 6558.46 175.87 o 2 1 1 4073.89 4194.90 114.27 o 3 1 1 179.95 186.46 39.90 o 4 1 1 775.21 805.50 64.44 o 5 1 1 231.23 482.01 62.91 x 6 1 1 299.17 331.70 51.75 o 7 1 1 829.73 781.28 63.04 o 8 1 1 1928.41 1825.71 130.83 o 9 1 1 9.92 83.32 78.33 o 10 1 1 403.83 467.14 147.92 o 11 1 1 322.76 311.02 133.79 o -11 2 1 156.91 103.77 177.88 o -10 2 1 35.69 40.81 112.55 o -9 2 1 234.15 47.01 86.56 o -8 2 1 132.56 286.31 93.36 o -7 2 1 251.61 309.15 69.92 o -6 2 1 6.79 -24.88 49.89 o -5 2 1 386.39 438.34 58.95 o -4 2 1 2695.06 2859.94 106.08 o -3 2 1 7553.19 6732.66 1202.25 o -2 2 1 10762.97 9514.46 1393.58 o -1 2 1 4582.58 4686.49 128.16 o 0 2 1 5457.67 5568.55 134.16 o 1 2 1 98.02 153.03 30.21 o 2 2 1 2913.55 3314.50 93.44 o 3 2 1 633.45 536.90 50.77 o 4 2 1 2829.98 3021.34 144.16 o 5 2 1 14.32 70.55 52.85 o 6 2 1 1062.26 1061.45 79.26 o 7 2 1 301.73 213.92 66.10 o 8 2 1 6.55 -4.13 65.13 o 9 2 1 23.63 -17.04 87.24 o 10 2 1 5.42 120.00 126.99 o 11 2 1 157.11 215.88 163.76 o -11 3 1 0.87 -81.53 197.15 o -10 3 1 48.02 -39.72 129.92 o -9 3 1 119.48 128.03 124.96 o -8 3 1 94.33 120.49 80.10 o -7 3 1 14.88 110.45 66.93 o -6 3 1 1007.55 1051.48 85.32 o -5 3 1 0.93 -53.82 51.78 < -4 3 1 817.04 726.83 59.77 o -3 3 1 1911.29 1953.50 79.22 o -2 3 1 18.41 40.77 35.77 o -1 3 1 616.66 693.66 54.32 o 0 3 1 9177.75 9591.26 217.26 o 1 3 1 1193.71 1260.09 61.73 o 2 3 1 216.62 268.01 69.79 o 3 3 1 35.04 37.08 34.09 o 4 3 1 778.57 829.40 66.88 o 5 3 1 550.77 606.93 67.94 o 6 3 1 1062.92 1054.41 84.90 o 7 3 1 167.55 111.39 78.62 o 8 3 1 4.48 16.02 64.07 o 9 3 1 26.78 4.98 193.79 o 10 3 1 532.50 555.34 127.54 o 11 3 1 32.40 466.93 247.55 o -11 4 1 778.66 991.34 297.25 o -10 4 1 61.03 24.00 135.74 o -9 4 1 455.40 467.20 129.53 o -8 4 1 1247.30 1243.34 118.59 o -7 4 1 324.44 473.40 88.97 o -6 4 1 975.91 839.20 80.59 o -5 4 1 1292.87 1145.48 80.03 o -4 4 1 12.94 11.38 58.01 o -3 4 1 4902.65 5317.00 142.26 o -2 4 1 61.97 70.51 67.61 o -1 4 1 4447.76 4853.72 138.73 o 0 4 1 7.00 -43.69 31.69 < 1 4 1 2168.45 2226.23 88.68 o 2 4 1 1145.15 1231.53 77.07 o 3 4 1 51.18 91.14 40.40 o 4 4 1 655.76 601.16 53.29 o 5 4 1 2384.65 2459.08 169.36 o 6 4 1 97.42 54.05 69.50 o 7 4 1 541.12 604.96 97.67 o 8 4 1 1757.67 1589.51 138.93 o 9 4 1 372.32 275.89 163.84 o 10 4 1 282.49 244.64 149.85 o 11 4 1 760.31 544.09 278.71 o -11 5 1 210.49 345.74 194.27 o -10 5 1 1969.08 1855.28 201.83 o -9 5 1 358.76 380.24 141.51 o -8 5 1 1205.90 937.92 146.77 o -7 5 1 2620.80 2552.42 315.19 o -6 5 1 820.90 801.65 130.24 o -5 5 1 1131.39 1195.32 80.31 o -4 5 1 1770.66 2012.85 129.67 o -3 5 1 431.26 522.41 55.52 o -2 5 1 493.21 628.48 76.35 o -1 5 1 697.69 660.69 56.50 o 0 5 1 6556.07 7009.57 183.64 o 1 5 1 1537.54 1721.81 80.30 o 2 5 1 1417.55 1495.83 75.38 o 3 5 1 4994.83 5220.28 145.22 o 4 5 1 5370.57 5594.46 234.83 o 5 5 1 17.47 -18.02 61.86 o 6 5 1 3792.60 3580.40 175.73 o 7 5 1 1599.15 1463.65 124.72 o 8 5 1 312.59 410.70 118.90 o 9 5 1 1347.71 1393.63 163.88 o 10 5 1 259.64 507.18 231.99 o 11 5 1 166.69 316.94 172.94 o -11 6 1 1079.17 1384.60 212.99 o -10 6 1 31.36 164.38 266.08 o -9 6 1 1088.85 1070.55 374.37 o -8 6 1 2816.33 3129.31 246.21 o -7 6 1 1016.62 846.93 217.95 o -6 6 1 441.34 372.46 105.26 o -5 6 1 3996.91 3872.71 135.44 o -4 6 1 1306.82 1155.35 72.41 o -3 6 1 3252.84 3201.81 128.29 o -2 6 1 3705.16 3593.93 130.27 o -1 6 1 74.04 32.48 62.69 o 0 6 1 19.33 -13.18 67.40 o 1 6 1 441.67 455.00 56.88 o 2 6 1 6181.78 6795.33 189.36 o 3 6 1 544.43 603.62 65.51 o 4 6 1 387.83 368.04 53.78 o 5 6 1 3412.35 3264.85 175.38 o 6 6 1 288.43 207.85 83.97 o 7 6 1 441.33 316.27 109.93 o 8 6 1 2609.12 2477.02 201.22 o 9 6 1 10.19 -49.98 116.00 o 10 6 1 524.02 21.74 293.53 o -10 7 1 690.24 773.62 173.55 o -9 7 1 929.54 935.02 181.33 o -8 7 1 109.77 115.56 237.18 o -7 7 1 3136.32 3059.38 228.13 o -6 7 1 1588.13 1556.53 162.00 o -5 7 1 1127.12 936.58 124.65 o -4 7 1 2721.85 2615.96 119.82 o -3 7 1 10836.80 10119.41 312.82 o -2 7 1 647.35 527.79 69.21 o -1 7 1 4809.11 4843.98 159.34 o 0 7 1 6300.48 6763.59 193.53 o 1 7 1 977.06 1131.77 79.75 o 2 7 1 410.15 345.75 61.60 o 3 7 1 10137.16 9868.75 263.49 o 4 7 1 337.66 555.56 88.80 o 5 7 1 943.91 901.13 207.16 o 6 7 1 798.02 811.05 130.00 o 7 7 1 3611.50 3120.25 229.94 o 8 7 1 76.87 291.54 138.64 o 9 7 1 592.92 1042.41 192.75 o 10 7 1 1145.22 1463.60 554.50 o -10 8 1 74.84 -94.69 169.65 < -9 8 1 103.18 250.31 159.41 o -8 8 1 845.84 883.41 175.03 o -7 8 1 343.86 430.56 141.80 o -6 8 1 160.70 231.56 123.57 o -5 8 1 3890.67 3876.40 224.06 o -4 8 1 3280.74 3205.08 172.41 o -3 8 1 301.65 179.46 69.89 o -2 8 1 5253.88 5268.84 199.70 o -1 8 1 9629.55 9706.12 263.63 o 0 8 1 2208.83 2369.57 114.70 o 1 8 1 9748.19 10188.56 268.76 o 2 8 1 3352.50 3285.87 135.44 o 3 8 1 2109.67 1810.40 107.41 o 4 8 1 3676.95 3490.84 176.48 o 5 8 1 2748.87 2822.43 201.65 o 6 8 1 26.61 59.69 112.10 o 7 8 1 935.56 892.57 298.75 o 8 8 1 968.83 675.12 382.51 o 9 8 1 106.72 173.03 162.51 o 10 8 1 20.71 -458.40 512.89 < -9 9 1 1143.32 1083.21 194.12 o -8 9 1 69.94 -175.58 135.23 < -7 9 1 1206.27 1264.15 444.80 o -6 9 1 1891.59 1917.65 191.47 o -5 9 1 470.25 351.46 120.50 o -4 9 1 4779.49 4402.23 207.02 o -3 9 1 3824.14 3706.70 155.91 o -2 9 1 245.28 193.85 72.21 o -1 9 1 4961.51 5020.75 309.56 o 0 9 1 5209.19 5288.28 180.12 o 1 9 1 82.92 126.26 68.27 o 2 9 1 3033.51 2858.11 132.34 o 3 9 1 5558.71 5262.17 221.84 o 4 9 1 782.05 933.46 134.14 o 5 9 1 1071.96 946.32 140.98 o 6 9 1 1592.16 1304.75 172.42 o 7 9 1 436.58 339.03 140.28 o 8 9 1 455.70 364.56 204.58 o 9 9 1 507.55 332.53 182.39 o -8 10 1 3384.10 3233.94 259.57 o -7 10 1 268.68 447.64 246.82 o -6 10 1 316.79 -13.34 121.59 x -5 10 1 4594.29 4115.50 259.62 o -4 10 1 834.89 703.41 217.94 o -3 10 1 2217.87 2081.75 228.85 o -2 10 1 2466.40 2451.56 132.58 o -1 10 1 3736.59 3756.30 156.99 o 0 10 1 68.80 18.46 68.78 o 1 10 1 3978.66 3928.15 161.07 o 2 10 1 5425.40 5611.60 197.94 o 3 10 1 87.96 9.56 104.47 o 4 10 1 4797.94 4839.61 264.83 o 5 10 1 2954.74 2886.36 221.59 o 6 10 1 129.72 282.00 191.97 o 7 10 1 2002.07 1824.20 207.70 o 8 10 1 1600.67 1876.29 232.23 o -8 11 1 268.51 358.87 194.12 o -7 11 1 3586.33 3490.33 279.75 o -6 11 1 1732.80 1535.43 217.23 o -5 11 1 7.56 -34.76 126.22 o -4 11 1 1582.65 1571.55 175.01 o -3 11 1 928.08 846.50 155.68 o -2 11 1 359.76 400.72 95.48 o -1 11 1 1051.09 1041.01 104.46 o 0 11 1 3768.45 4070.72 172.03 o 1 11 1 1073.80 988.05 116.16 o 2 11 1 356.69 308.50 128.92 o 3 11 1 1961.68 1600.95 196.61 o 4 11 1 1257.52 1366.01 176.47 o 5 11 1 312.50 -34.25 117.34 x 6 11 1 4397.67 4004.75 327.12 o 7 11 1 2318.22 2205.58 238.16 o 8 11 1 247.27 521.87 199.63 o -7 12 1 423.84 670.04 201.19 o -6 12 1 2080.96 2252.15 334.39 o -5 12 1 3588.47 3290.68 243.22 o -4 12 1 700.36 395.82 267.59 o -3 12 1 396.56 631.37 146.94 o -2 12 1 5092.51 5501.98 388.02 o -1 12 1 1519.54 1658.51 179.78 o 0 12 1 105.94 -115.14 91.86 < 1 12 1 1754.23 1761.65 192.72 o 2 12 1 1567.41 1438.07 208.33 o 3 12 1 399.72 402.39 177.15 o 4 12 1 1796.17 1671.02 210.18 o 5 12 1 3105.42 2829.49 237.25 o 6 12 1 345.55 225.41 360.23 o 7 12 1 2910.64 2941.31 274.21 o -5 13 1 10.54 -90.81 335.01 o -4 13 1 4462.88 4236.53 293.17 o -3 13 1 5320.70 4863.11 367.23 o -2 13 1 719.29 981.90 179.83 o -1 13 1 1744.69 2191.01 441.88 o 0 13 1 5572.01 5506.29 255.69 o 1 13 1 601.50 508.86 260.18 o 2 13 1 1043.11 1054.32 191.43 o 3 13 1 6926.11 7173.48 375.10 o 4 13 1 2006.05 2051.04 229.45 o 5 13 1 592.40 801.14 345.42 o -3 14 1 199.26 -123.52 392.09 o -2 14 1 6129.58 6031.19 673.70 o -1 14 1 2783.12 2887.51 338.14 o 1 14 1 6343.54 6951.77 380.89 o 2 14 1 3506.94 3385.31 279.59 o 3 14 1 0.09 -238.29 177.88 < -12 0 2 2679.58 1153.78 278.80 x -11 0 2 11.25 69.67 207.53 o -10 0 2 6903.93 7761.59 501.71 o -9 0 2 9129.42 9233.22 316.62 o -8 0 2 1190.81 1262.51 125.65 o -7 0 2 25504.58 24682.95 620.83 o -6 0 2 24570.83 20946.06 646.67 x -5 0 2 2440.21 2697.28 224.03 o -4 0 2 32790.22 31763.40 1350.80 o -3 0 2 51642.05 55975.64 2275.37 o -2 0 2 15660.91 16192.51 474.83 o -1 0 2 86760.52 98489.99 2395.72 x 0 0 2 119830.05 118530.79 2605.14 o 1 0 2 1276.78 1454.67 59.89 o 2 0 2 46932.09 45844.93 1252.29 o 3 0 2 48716.89 47557.68 1553.62 o 4 0 2 6199.13 6749.24 242.82 o 5 0 2 10121.25 10017.89 340.83 o 6 0 2 39844.53 36569.36 1060.14 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