#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014711.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_2014711_Fobs loop_ _publ_author_name 'Millar, David' 'Zakharov, Lev N.' 'Rheingold, Arnold L.' 'Doerrer, Linda H.' _publ_section_title ; Aurophilic interactions in \m-p-phenylenediethynyl-bis[(trimethyl phosphite)gold(I)] dichloromethane hemisolvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m90 _journal_page_last m92 _journal_volume 61 _journal_year 2005 _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 105.225 _cell_angle_gamma 90.000 _cell_length_a 16.6892 _cell_length_b 13.8568 _cell_length_c 20.4250 _exptl_crystal_F_000 3000.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file jz1684Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1228.63 _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 56111.82 58509.48 822.73 o 4 0 0 147023.36 140714.36 1888.96 o 6 0 0 430111.13 426441.06 5632.54 o 8 0 0 627.34 1414.79 97.42 o 10 0 0 1621.09 2213.69 421.07 o 12 0 0 142313.50 133352.30 2838.33 o 14 0 0 28769.09 27477.73 668.77 o 16 0 0 1561.05 1610.55 203.99 o 18 0 0 9697.04 10637.78 442.87 o 20 0 0 62480.78 62609.09 1832.37 o 1 1 0 4090.38 3746.96 68.00 o 3 1 0 157927.59 168217.41 1593.39 o 5 1 0 4447.43 4755.03 89.69 o 7 1 0 3623.49 3694.82 107.03 o 9 1 0 10227.83 9791.67 166.89 o 11 1 0 200.12 223.01 62.45 o 13 1 0 0.44 33.89 69.81 o 15 1 0 678.14 876.51 123.36 o 17 1 0 286.00 258.33 121.33 o 19 1 0 171.73 186.91 195.11 o 0 2 0 1160617.38 1042848.81 28019.33 o 2 2 0 6854.24 6389.90 91.63 o 4 2 0 172785.56 173421.59 1653.75 o 6 2 0 563329.56 556936.31 5620.16 o 8 2 0 1713.42 1888.77 96.70 o 10 2 0 5093.05 5887.84 263.04 o 12 2 0 141386.19 136036.47 1511.78 o 14 2 0 58816.05 58101.69 753.23 o 16 2 0 2102.57 3017.91 285.41 o 18 2 0 10661.00 12380.05 390.99 o 20 2 0 76777.77 76100.85 1520.31 o 1 3 0 20875.40 22004.18 241.15 o 3 3 0 93497.34 94250.22 1000.20 o 5 3 0 201.60 375.26 42.61 o 7 3 0 6335.53 6665.14 122.44 o 9 3 0 4637.97 5110.08 116.66 o 11 3 0 26.67 90.85 68.09 o 13 3 0 674.91 757.86 95.49 o 15 3 0 230.73 212.34 92.41 o 17 3 0 2281.02 1894.55 180.72 o 19 3 0 286.27 51.17 181.66 o 0 4 0 695466.31 665298.94 18359.19 o 2 4 0 57321.88 54487.67 553.10 o 4 4 0 68084.08 70091.67 703.42 o 6 4 0 706448.69 692354.25 6453.65 o 8 4 0 10112.57 10555.18 269.78 o 10 4 0 10910.64 10796.86 252.94 o 12 4 0 153680.58 144532.20 2981.28 o 14 4 0 102414.88 99190.57 1182.19 o 16 4 0 6759.92 6518.44 233.47 o 18 4 0 9672.28 10350.91 480.95 o 20 4 0 63660.40 65638.36 2329.02 o 1 5 0 1257.89 2016.02 74.86 o 3 5 0 2653.29 2249.11 70.98 o 5 5 0 485.49 550.10 41.73 o 7 5 0 294.19 136.74 39.85 o 9 5 0 2293.66 2316.11 107.04 o 11 5 0 2047.85 1882.87 121.27 o 13 5 0 2.50 -12.16 69.86 o 15 5 0 604.07 537.58 169.42 o 17 5 0 831.38 796.22 169.13 o 19 5 0 74.95 265.02 217.64 o 0 6 0 818698.19 794803.81 10446.25 o 2 6 0 59455.02 59294.81 620.05 o 4 6 0 18991.29 17772.70 233.29 o 6 6 0 600276.44 598436.75 5806.42 o 8 6 0 604.78 1096.06 126.73 o 10 6 0 2863.09 3076.89 174.46 o 12 6 0 142363.69 140617.70 1588.28 o 14 6 0 53919.11 51438.70 808.04 o 16 6 0 2678.82 3214.12 249.86 o 18 6 0 5593.05 5779.12 324.74 o 1 7 0 1359.23 1658.01 75.17 o 3 7 0 8.07 113.75 47.70 o 5 7 0 6763.55 6647.63 149.70 o 7 7 0 1650.70 1411.12 94.60 o 9 7 0 292.96 369.59 77.08 o 11 7 0 15730.35 14934.90 340.39 o 13 7 0 75.06 133.96 105.60 o 15 7 0 3298.41 2842.52 240.54 o 17 7 0 75.87 58.20 156.83 o 19 7 0 2456.13 2182.18 328.29 o 0 8 0 549579.25 544897.88 7230.96 o 2 8 0 33233.94 31305.92 381.19 o 4 8 0 31404.63 30630.02 404.24 o 6 8 0 448796.69 441056.53 4572.90 o 8 8 0 4822.53 4717.22 153.26 o 10 8 0 1186.45 1104.39 123.27 o 12 8 0 66840.92 67353.63 992.31 o 14 8 0 53432.51 50535.11 970.43 o 16 8 0 977.10 1127.41 435.15 o 18 8 0 3033.96 2497.42 359.01 o 1 9 0 1714.26 1843.35 89.24 o 3 9 0 5518.34 5786.04 159.95 o 5 9 0 2831.38 2416.75 125.07 o 7 9 0 546.14 599.19 105.36 o 9 9 0 1206.54 1297.92 129.96 o 11 9 0 14167.70 13814.66 339.70 o 13 9 0 557.05 775.53 169.78 o 15 9 0 7121.11 6917.12 348.64 o 17 9 0 1026.02 885.70 218.28 o 0 10 0 555927.88 539983.13 7196.03 o 2 10 0 26620.06 26210.45 500.27 o 4 10 0 55028.30 53358.18 846.31 o 6 10 0 284365.09 285416.28 3436.85 o 8 10 0 9024.18 9153.50 294.00 o 10 10 0 6276.28 6374.90 286.07 o 12 10 0 54154.15 51491.96 1182.14 o 14 10 0 24387.47 22974.74 621.57 o 16 10 0 2443.87 2755.89 277.82 o 1 11 0 6554.67 6705.23 166.58 o 3 11 0 6146.42 5805.54 201.85 o 5 11 0 12859.06 11926.21 338.17 o 7 11 0 111.31 252.94 105.22 o 9 11 0 3094.56 2810.58 183.25 o 11 11 0 8312.91 7972.61 508.95 o 13 11 0 8.14 74.41 151.65 o 15 11 0 804.87 854.34 245.79 o 0 12 0 380539.78 374739.13 6302.26 o 2 12 0 22333.35 21957.35 419.54 o 4 12 0 29843.67 30112.25 531.24 o 6 12 0 276081.19 268979.16 3274.42 o 8 12 0 1295.56 1739.67 154.85 o 10 12 0 3290.85 3239.01 246.72 o 12 12 0 42155.00 39957.20 862.37 o 14 12 0 12170.21 11264.30 452.63 o 1 13 0 10556.35 10249.33 275.34 o 3 13 0 4057.93 4155.09 222.40 o 5 13 0 6377.07 6279.35 241.74 o 7 13 0 148.30 252.01 114.98 o 9 13 0 6424.37 6496.78 273.40 o 11 13 0 1042.99 1150.29 218.77 o 13 13 0 228.35 369.84 187.71 o 0 14 0 220924.28 217258.91 3820.49 o 2 14 0 17305.10 16792.28 449.43 o 4 14 0 4602.34 4983.94 300.55 o 6 14 0 176626.53 174811.77 2246.68 o 8 14 0 133.23 11.56 128.45 o 10 14 0 2145.04 2089.58 241.00 o 12 14 0 38215.02 38226.43 1244.72 o 1 15 0 1847.17 2450.15 292.28 o 3 15 0 1713.49 1634.19 182.90 o 5 15 0 11551.57 11752.42 687.62 o 7 15 0 139.24 140.87 244.18 o 9 15 0 4922.94 4724.35 312.45 o 11 15 0 3820.73 4375.79 512.08 o 0 16 0 134392.69 137660.72 3686.34 o 2 16 0 13660.30 13592.20 520.40 o 4 16 0 15080.11 14724.52 457.32 o 6 16 0 121109.85 121908.99 1973.29 o 8 16 0 1311.84 1580.01 293.38 o 1 17 0 1610.79 1575.05 228.49 o 3 17 0 60.62 54.81 178.15 o 5 17 0 3673.78 3411.48 260.30 o -21 1 1 12496.29 13685.71 697.16 o -19 1 1 7504.90 7890.32 312.34 o -17 1 1 96210.98 92996.30 1280.08 o -15 1 1 59251.95 57662.14 843.77 o -13 1 1 364.74 538.48 117.43 o -11 1 1 286575.63 280759.13 2693.20 o -9 1 1 169938.77 164348.44 1599.58 o -7 1 1 11.55 248.20 46.20 o -5 1 1 1394362.63 1311625.88 12614.38 o -3 1 1 84744.29 91690.74 883.24 o -1 1 1 36186.29 38780.80 579.92 o 1 1 1 392881.63 384192.72 3723.63 o 3 1 1 103558.76 105335.01 1016.82 o 5 1 1 217855.16 218985.50 2076.64 o 7 1 1 79450.63 79072.41 806.03 o 9 1 1 200504.53 197830.03 1918.11 o 11 1 1 114255.33 107289.49 1766.14 o 13 1 1 270.36 348.15 81.43 o 15 1 1 131661.73 129902.20 1674.81 o 17 1 1 81434.41 82388.49 1331.70 o 19 1 1 3083.39 2932.74 263.69 o -20 2 1 173.16 220.25 199.44 o -18 2 1 63.95 32.96 109.60 o -16 2 1 552.77 288.44 110.65 o -14 2 1 830.61 690.50 94.47 o -12 2 1 2358.00 2259.67 116.11 o -10 2 1 83.41 16.60 47.46 o -8 2 1 22035.42 21506.57 272.29 o -6 2 1 205.53 220.93 35.07 o -4 2 1 13627.03 12814.63 178.10 o -2 2 1 36695.69 36098.81 363.31 o 0 2 1 44388.57 47503.01 474.24 o 2 2 1 1060.17 1846.12 49.43 o 4 2 1 35.91 140.14 61.82 o 6 2 1 18401.33 18642.79 288.44 o 8 2 1 4145.84 3604.32 98.31 o 10 2 1 45.25 151.08 53.49 o 12 2 1 231.70 168.06 73.20 o 14 2 1 18436.43 17391.60 323.81 o 16 2 1 1913.93 1688.88 168.11 o 18 2 1 3767.54 4104.38 240.81 o 20 2 1 345.04 549.09 283.80 o -19 3 1 6511.09 6813.71 633.93 o -17 3 1 100164.20 99024.11 1358.00 o -15 3 1 73892.37 71676.53 900.00 o -13 3 1 7.28 170.82 74.51 o -11 3 1 502675.31 506529.69 5226.73 o -9 3 1 166321.67 173910.59 1695.36 o -7 3 1 112.92 306.87 72.08 o -5 3 1 765615.06 761106.81 7827.95 o -3 3 1 55219.23 56838.19 571.19 o -1 3 1 31407.26 31032.79 325.16 o 1 3 1 326394.25 339423.91 3312.61 o 3 3 1 86024.46 87187.11 861.44 o 5 3 1 136300.42 135914.08 1320.63 o 7 3 1 56497.08 56292.06 599.56 o 9 3 1 204627.19 201800.25 1959.70 o 11 3 1 188463.41 182146.27 1974.94 o 13 3 1 5181.02 5383.56 173.47 o 15 3 1 203761.92 202627.86 2494.61 o 17 3 1 39506.54 38318.13 1731.34 o 19 3 1 1165.48 834.44 293.06 o -20 4 1 26.07 -39.32 196.14 o -18 4 1 7.59 139.88 181.71 o -16 4 1 446.45 520.38 153.64 o -14 4 1 2681.12 3122.54 144.98 o -12 4 1 1019.50 1212.90 97.90 o -10 4 1 113.72 225.40 79.43 o -8 4 1 30447.96 30628.21 413.44 o -6 4 1 592.26 752.33 56.75 o -4 4 1 797.43 759.69 45.76 o -2 4 1 1643.16 1933.81 58.92 o 0 4 1 5717.60 7442.92 201.55 o 2 4 1 2545.54 3313.12 85.54 o 4 4 1 302.64 354.71 34.40 o 6 4 1 8338.32 9219.67 149.93 o 8 4 1 8177.08 8409.60 152.45 o 10 4 1 1298.30 1082.45 86.39 o 12 4 1 28.76 98.44 71.52 o 14 4 1 291.79 422.17 93.06 o 16 4 1 94.92 69.33 101.63 o 18 4 1 3246.47 3295.43 304.55 o -19 5 1 12932.13 13228.19 561.01 o -17 5 1 96355.05 95883.53 1584.20 o -15 5 1 90439.76 88499.66 1236.62 o -13 5 1 1648.27 1599.01 126.99 o -11 5 1 487811.59 464705.31 4826.27 o -9 5 1 65238.30 62058.07 750.82 o -7 5 1 8507.54 8228.70 167.43 o -5 5 1 289414.56 287907.63 2753.47 o -3 5 1 34155.38 34366.01 542.28 o -1 5 1 44582.18 43878.81 466.32 o 1 5 1 321141.16 322104.50 3026.06 o 3 5 1 34114.56 34615.18 384.08 o 5 5 1 148028.63 150769.98 1466.80 o 7 5 1 59095.96 58517.51 627.79 o 9 5 1 237756.61 231766.20 5676.78 o 11 5 1 217928.20 221287.47 2388.78 o 13 5 1 1461.76 1561.68 128.87 o 15 5 1 186843.27 188871.39 2368.09 o 17 5 1 41571.78 41433.16 848.18 o 19 5 1 773.29 846.12 268.38 o -18 6 1 73.32 139.95 158.13 o -16 6 1 181.48 135.14 159.25 o -14 6 1 8683.92 9322.40 281.76 o -12 6 1 9677.14 8722.39 323.25 o -10 6 1 3036.76 2695.37 119.21 o -8 6 1 10223.44 8997.51 286.18 o -6 6 1 2119.25 2365.22 98.00 o -4 6 1 8130.33 8724.74 142.06 o -2 6 1 756.36 605.52 48.08 o 0 6 1 18149.63 17884.30 238.13 o 2 6 1 0.28 -12.73 38.20 o 4 6 1 1783.40 1696.15 67.32 o 6 6 1 9023.87 8309.27 258.78 o 8 6 1 170.57 236.17 62.67 o 10 6 1 3653.25 3625.84 140.71 o 12 6 1 1493.06 1567.99 116.15 o 14 6 1 5511.07 5909.27 526.13 o 16 6 1 22.48 -131.63 131.63 o 18 6 1 80.60 33.01 151.29 o -19 7 1 12847.57 11434.72 630.84 o -17 7 1 90026.93 91622.60 2156.06 o -15 7 1 67044.10 65127.01 1179.21 o -13 7 1 1509.68 1524.84 144.65 o -11 7 1 301711.47 296205.34 4132.55 o -9 7 1 99490.34 97842.22 1132.36 o -7 7 1 198.72 390.86 90.14 o -5 7 1 417400.97 415597.63 4274.09 o -3 7 1 17780.00 17065.97 354.89 o -1 7 1 11026.24 10546.68 367.46 o 1 7 1 274072.38 273466.06 2602.57 o 3 7 1 9763.33 10047.77 171.08 o 5 7 1 132948.17 131407.16 1306.21 o 7 7 1 37943.27 34312.70 541.95 o 9 7 1 230478.14 228979.47 2458.23 o 11 7 1 129104.64 122893.45 1410.75 o 13 7 1 961.89 1060.77 183.86 o 15 7 1 153869.75 153560.56 2345.99 o 17 7 1 37976.93 39000.38 1418.75 o 19 7 1 637.25 695.85 257.19 o -18 8 1 53.40 -138.52 170.94 o -16 8 1 674.29 544.91 238.59 o -14 8 1 1330.84 1409.34 157.84 o -12 8 1 13951.85 13165.12 372.55 o -10 8 1 3259.40 2796.04 164.84 o -8 8 1 18165.53 16033.97 562.81 o -6 8 1 3226.11 3243.65 136.69 o -4 8 1 11.07 82.11 44.53 o -2 8 1 983.31 869.76 67.35 o 0 8 1 9504.44 8898.69 164.95 o 2 8 1 1769.69 2083.24 124.28 o 4 8 1 384.53 503.64 56.53 o 6 8 1 69384.96 67108.14 890.66 o 8 8 1 4063.44 3893.82 142.34 o 10 8 1 539.63 375.90 104.24 o 12 8 1 1106.71 1051.21 174.10 o 14 8 1 2176.61 2536.02 228.23 o 16 8 1 16.33 -149.10 149.10 o 18 8 1 603.35 271.46 253.53 o -17 9 1 52029.18 55037.65 1101.11 o -15 9 1 33425.88 33025.73 765.75 o -13 9 1 743.58 541.43 127.25 o -11 9 1 191854.80 195786.27 2473.95 o -9 9 1 114552.72 113694.79 1510.11 o -7 9 1 466.34 611.35 104.32 o -5 9 1 418872.38 386845.53 8260.37 o -3 9 1 16268.52 15234.18 281.66 o -1 9 1 5885.85 5937.30 139.49 o 1 9 1 198957.61 187634.69 2845.43 o 3 9 1 37160.39 35867.21 479.28 o 5 9 1 102929.05 102875.01 1231.29 o 7 9 1 23338.86 22043.79 416.37 o 9 9 1 103180.50 102188.12 1370.22 o 11 9 1 65702.15 63930.86 1129.95 o 13 9 1 1598.98 1659.39 207.37 o 15 9 1 99052.45 100479.73 1685.24 o 17 9 1 57390.05 58794.70 1164.13 o -16 10 1 1864.68 1742.46 239.33 o -14 10 1 5001.50 4350.26 291.20 o -12 10 1 777.96 789.64 147.40 o -10 10 1 1151.96 966.46 134.96 o -8 10 1 120.78 168.68 101.28 o -6 10 1 8453.46 8653.94 250.27 o -4 10 1 1670.74 1824.24 134.08 o -2 10 1 1875.89 1901.20 97.58 o 0 10 1 8536.52 7623.15 168.52 o 2 10 1 123.88 203.04 61.87 o 4 10 1 331.84 359.41 77.98 o 6 10 1 18796.02 17782.48 413.15 o 8 10 1 4025.75 3924.06 212.89 o 10 10 1 810.41 873.35 128.80 o 12 10 1 4100.78 3789.62 268.01 o 14 10 1 971.55 1073.14 196.74 o 16 10 1 58.29 256.66 193.26 o -15 11 1 25743.84 26421.30 696.73 o -13 11 1 642.72 794.69 193.17 o -11 11 1 162997.55 162854.97 2125.78 o -9 11 1 79929.02 77196.57 1118.32 o -7 11 1 52.71 391.19 176.54 o -5 11 1 302697.31 299451.09 3596.26 o -3 11 1 29847.16 30154.70 611.70 o -1 11 1 17666.41 17177.10 307.22 o 1 11 1 166185.84 166570.41 1668.80 o 3 11 1 41935.70 40287.07 632.34 o 5 11 1 60572.76 62005.35 1015.92 o 7 11 1 7730.47 7676.46 248.86 o 9 11 1 103258.87 102238.01 1398.81 o 11 11 1 61216.79 58034.18 1078.85 o 13 11 1 440.91 836.30 230.86 o 15 11 1 60215.48 62851.07 1233.29 o -14 12 1 291.81 111.59 185.09 o -12 12 1 1593.33 1351.73 212.95 o -10 12 1 618.00 692.63 141.28 o -8 12 1 3611.06 3525.24 196.69 o -6 12 1 10963.44 10561.20 297.52 o -4 12 1 1320.07 1131.82 128.71 o -2 12 1 861.15 1090.68 122.31 o 0 12 1 34263.46 31509.73 766.57 o 2 12 1 1249.10 1328.28 121.05 o 4 12 1 10825.66 9542.54 271.70 o 6 12 1 5017.18 5153.60 219.62 o 8 12 1 140.35 214.46 113.23 o 10 12 1 1371.98 1606.44 199.40 o 12 12 1 1310.69 1285.32 210.35 o 14 12 1 195.94 39.88 186.11 o -13 13 1 1066.06 1092.71 211.50 o -11 13 1 136690.70 133763.17 2142.81 o -9 13 1 57094.04 57184.69 919.23 o -7 13 1 176.13 290.62 135.32 o -5 13 1 178650.48 177284.27 2248.62 o -3 13 1 8933.32 8111.74 292.53 o -1 13 1 4779.49 4425.31 224.31 o 1 13 1 100192.45 100426.50 1352.31 o 3 13 1 8748.36 9963.11 717.46 o 5 13 1 39664.86 38502.46 652.24 o 7 13 1 11902.51 12018.81 332.36 o 9 13 1 56345.82 55337.66 1066.15 o 11 13 1 58748.22 58181.23 1509.00 o 13 13 1 523.11 639.82 204.60 o -12 14 1 71.68 -26.88 189.62 o -10 14 1 438.61 229.79 181.29 o -8 14 1 3521.50 3516.65 211.22 o -6 14 1 17940.63 17234.82 411.12 o -4 14 1 76.53 154.38 103.46 o -2 14 1 2113.21 2263.01 192.47 o 0 14 1 35717.85 34869.58 699.56 o 2 14 1 72.84 32.87 114.92 o 4 14 1 4507.12 4714.04 252.36 o 6 14 1 4398.49 4441.71 329.59 o 8 14 1 213.90 263.15 156.30 o 10 14 1 37.09 -118.61 160.18 o 12 14 1 2103.51 2423.11 414.91 o -11 15 1 110991.31 117652.71 3192.77 o -9 15 1 22423.00 23596.82 765.55 o -7 15 1 715.00 907.31 156.87 o -5 15 1 112454.50 109940.95 1773.78 o -3 15 1 4890.74 5161.96 273.84 o -1 15 1 1497.31 1857.86 205.23 o 1 15 1 77016.77 79941.63 1656.38 o 3 15 1 886.95 1313.98 231.61 o 5 15 1 30197.41 30552.89 846.09 o 7 15 1 13277.16 12794.54 590.54 o 9 15 1 60127.40 60047.67 1580.22 o 11 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