#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203858.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_2203858_Fobs loop_ _publ_author_name 'Clegg, William' 'Scott, Andrew J.' 'Wiesauer, Christian' 'Weissensteiner, Walter' 'Marder, Todd B.' _publ_section_title ; Bis[bis(dicyclohexylphosphino)ethane-\k^2^P,P']gold(I) chloride chloroform tetrasolvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m968 _journal_page_last m970 _journal_volume 60 _journal_year 2004 _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 114.050 _cell_angle_gamma 90.000 _cell_length_a 25.9391 _cell_length_b 13.9376 _cell_length_c 22.6855 _exptl_crystal_F_000 3184.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6471Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tbm53 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 730.04 _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 437807.38 587756.81 17176.09 o 4 0 0 2966.96 2569.29 183.78 o 6 0 0 405427.19 426430.56 12645.24 o 8 0 0 66444.38 76251.16 7045.02 o 10 0 0 62982.18 73567.64 2490.02 o 12 0 0 132069.33 146437.08 5100.91 o 14 0 0 42662.00 50367.14 1584.06 o 16 0 0 119404.06 164664.70 7466.09 o 18 0 0 36363.04 47337.97 2816.08 o 20 0 0 9123.17 11296.83 1127.24 o 22 0 0 15029.82 21515.24 1773.42 o 24 0 0 8044.37 12776.05 1305.88 o 26 0 0 5645.80 6517.05 955.70 o 28 0 0 6837.52 6503.40 1067.63 o 1 1 0 8091.67 6464.05 226.27 o 3 1 0 15342.24 11364.70 597.50 o 5 1 0 3352.60 3095.38 201.29 o 7 1 0 3420.55 3521.93 233.39 o 9 1 0 4508.17 4197.52 186.89 o 11 1 0 1072.13 1354.66 117.45 o 13 1 0 3454.79 3801.87 292.35 o 15 1 0 4696.88 5599.93 377.84 o 17 1 0 97.90 663.14 290.25 o 19 1 0 64.08 208.02 308.34 o 21 1 0 1195.06 1170.38 365.27 o 23 1 0 34.77 -140.06 299.16 o 25 1 0 305.01 184.78 411.69 o 27 1 0 722.28 169.36 432.41 o 0 2 0 77853.23 51201.86 3685.17 o 2 2 0 103286.02 69069.63 3116.03 o 4 2 0 59162.55 47456.22 1986.29 o 6 2 0 154520.50 144781.84 3490.92 o 8 2 0 72434.05 77172.90 3101.45 o 10 2 0 55007.65 63116.64 1814.43 o 12 2 0 28582.25 31552.56 1151.94 o 14 2 0 19635.80 22696.51 874.55 o 16 2 0 26006.39 33607.83 1639.28 o 18 2 0 32637.87 44200.20 2030.01 o 20 2 0 14531.98 16947.89 1035.75 o 22 2 0 9106.53 10652.82 801.29 o 24 2 0 7356.50 10144.63 1240.29 o 26 2 0 3184.53 2809.11 590.59 o 1 3 0 162771.92 102206.41 4157.25 o 3 3 0 154263.06 103534.02 3993.53 o 5 3 0 88612.91 73379.61 4149.91 o 7 3 0 1941.31 2419.25 155.12 o 9 3 0 20465.87 18989.25 819.85 o 11 3 0 35789.34 39868.58 1274.94 o 13 3 0 5913.01 7424.99 547.35 o 15 3 0 1748.15 2454.28 267.52 o 17 3 0 3475.05 4638.31 476.79 o 19 3 0 5102.31 6984.99 594.99 o 21 3 0 5369.92 6538.92 543.82 o 23 3 0 3329.48 3760.21 467.19 o 25 3 0 2397.04 2012.47 448.41 o 27 3 0 1590.65 840.09 508.34 o 0 4 0 482.02 433.73 131.43 o 2 4 0 417.18 416.24 103.41 o 4 4 0 4803.48 4247.73 434.95 o 6 4 0 7598.70 5358.07 590.31 o 8 4 0 651.46 468.70 102.71 o 10 4 0 10.13 41.66 99.00 o 12 4 0 57.48 42.44 148.94 o 14 4 0 4.97 147.41 188.12 o 16 4 0 147.59 130.28 193.46 o 18 4 0 165.83 334.14 264.74 o 20 4 0 18.84 -104.24 223.63 o 22 4 0 153.65 -43.51 290.94 o 24 4 0 6.01 123.97 309.06 o 26 4 0 134.55 -195.75 310.29 o 1 5 0 20966.43 14432.21 732.18 o 3 5 0 15414.41 10672.78 514.94 o 5 5 0 21958.66 17123.28 895.77 o 7 5 0 18845.88 21894.42 980.78 o 9 5 0 16768.08 17826.59 894.61 o 11 5 0 21673.53 20613.31 1378.36 o 13 5 0 2540.78 3871.14 283.98 o 15 5 0 1448.82 2243.44 252.09 o 17 5 0 1413.28 1177.10 241.43 o 19 5 0 2925.98 3160.51 374.50 o 21 5 0 2829.56 3023.46 419.84 o 23 5 0 3211.29 2624.97 502.76 o 25 5 0 1324.69 1069.70 469.81 o 0 6 0 9300.19 5184.39 444.22 o 2 6 0 48907.20 32708.54 866.82 o 4 6 0 13098.20 7795.94 269.27 o 6 6 0 48514.71 42236.30 2423.26 o 8 6 0 97165.25 87454.37 4170.44 o 10 6 0 28970.89 24392.55 1146.65 o 12 6 0 8962.28 8479.26 425.78 o 14 6 0 25237.11 27481.66 960.65 o 16 6 0 9055.61 9336.49 498.00 o 18 6 0 14886.89 16501.21 923.76 o 20 6 0 11767.38 12705.53 1122.48 o 22 6 0 5910.25 6836.58 644.24 o 24 6 0 4900.82 4516.59 548.64 o 26 6 0 2616.15 1187.78 509.18 o 1 7 0 5952.48 3601.94 286.40 o 3 7 0 6413.21 5393.06 489.17 o 5 7 0 90.43 55.75 68.83 o 7 7 0 440.81 282.96 115.44 o 9 7 0 558.13 426.69 160.34 o 11 7 0 154.97 126.69 145.96 o 13 7 0 3077.64 3313.10 320.40 o 15 7 0 1387.28 1952.54 261.84 o 17 7 0 296.93 301.07 237.35 o 19 7 0 116.67 265.08 335.04 o 21 7 0 42.47 61.03 304.10 o 23 7 0 30.42 -147.05 279.75 o 25 7 0 385.81 105.28 371.49 o 0 8 0 239526.97 187230.27 8242.28 o 2 8 0 103782.96 83916.98 2349.12 o 4 8 0 39223.14 30760.13 1450.51 o 6 8 0 47984.04 37416.43 1793.73 o 8 8 0 35780.55 32713.54 1155.02 o 10 8 0 23087.57 21412.90 1223.56 o 12 8 0 40101.61 43291.50 1318.67 o 14 8 0 37686.43 42543.43 1345.91 o 16 8 0 25395.15 31082.31 1373.58 o 18 8 0 13285.39 14431.17 665.95 o 20 8 0 5314.37 3567.83 633.13 o 22 8 0 5032.57 4422.84 719.68 o 24 8 0 3932.65 3149.07 750.28 o 1 9 0 7078.08 5163.20 375.76 o 3 9 0 25117.52 21921.53 812.92 o 5 9 0 1479.31 730.90 207.74 o 7 9 0 1767.42 1184.30 166.20 o 9 9 0 1112.86 918.65 164.30 o 11 9 0 521.99 63.18 239.97 o 13 9 0 2619.38 1521.24 358.33 o 15 9 0 1558.36 740.31 361.39 o 17 9 0 158.89 144.76 301.36 o 19 9 0 216.22 217.88 290.06 o 21 9 0 131.48 10.91 466.96 o 23 9 0 23.16 -59.88 478.44 o 0 10 0 13264.98 13765.61 966.86 o 2 10 0 17067.79 15737.99 750.70 o 4 10 0 16189.92 14869.67 736.39 o 6 10 0 12204.68 10182.86 840.16 o 8 10 0 25527.75 28472.38 2980.81 o 10 10 0 17895.47 18128.81 929.43 o 12 10 0 6863.89 6742.96 572.84 o 14 10 0 2824.77 2927.06 603.67 o 16 10 0 3654.82 3302.21 777.38 o 18 10 0 3412.70 2312.23 474.52 o 20 10 0 4349.50 3197.52 608.94 o 22 10 0 3022.49 1048.27 710.66 o 1 11 0 760.97 302.74 237.69 o 3 11 0 9354.10 9733.10 748.10 o 5 11 0 6721.04 6818.07 768.97 o 7 11 0 2050.19 2842.74 647.99 o 9 11 0 4302.37 5867.71 2269.17 o 11 11 0 2836.32 3037.47 1049.97 o 13 11 0 686.53 697.12 545.67 o 15 11 0 309.00 406.48 354.17 o 17 11 0 1990.84 2524.63 725.37 o 19 11 0 2587.80 3489.41 1202.87 o 21 11 0 1521.95 508.61 653.05 o 0 12 0 15.17 -199.15 593.38 o 2 12 0 8.79 209.09 294.59 o 4 12 0 322.50 -17.21 403.96 o 6 12 0 118.16 179.46 380.66 o 8 12 0 13.74 763.35 459.94 o 12 12 0 740.31 636.66 600.54 o 14 12 0 53.55 361.12 454.56 o 16 12 0 280.00 878.53 865.70 o 18 12 0 144.86 -289.57 505.01 o 1 13 0 3563.97 3630.15 477.44 o 3 13 0 3557.76 4242.83 520.11 o 5 13 0 1177.37 942.19 393.49 o 7 13 0 2027.64 1872.76 452.23 o 9 13 0 1628.56 1803.29 1478.65 o 11 13 0 374.94 567.50 558.71 o 13 13 0 695.27 623.17 568.28 o 15 13 0 1608.92 1881.67 722.74 o 17 13 0 684.02 862.99 803.76 o 0 14 0 9628.54 13842.63 1698.79 o 2 14 0 6339.11 8264.66 736.00 o 4 14 0 3522.58 4046.64 562.21 o 6 14 0 6369.02 8185.35 734.86 o 8 14 0 7366.12 9204.75 2052.15 o 10 14 0 3924.33 4711.54 1128.32 o 12 14 0 2318.27 2692.02 1247.02 o 14 14 0 3177.26 3664.18 1513.42 o 1 15 0 1064.39 977.19 553.50 o 3 15 0 1899.03 2240.58 652.53 o 5 15 0 415.85 1.42 462.36 o 7 15 0 364.00 670.62 1020.16 o 9 15 0 56.93 270.27 810.82 o 11 15 0 18.32 270.63 630.97 o 0 16 0 10050.17 14405.08 1979.40 o 2 16 0 7577.40 9898.87 1594.48 o 4 16 0 6299.52 8516.65 1027.70 o 6 16 0 4939.28 7123.83 1463.89 o -27 1 1 3643.12 4763.14 669.58 o -25 1 1 5042.03 4952.21 620.71 o -23 1 1 3410.61 3951.24 611.64 o -21 1 1 5439.42 9559.23 750.63 o -19 1 1 19817.43 28457.93 1416.51 o -17 1 1 47152.89 62101.41 2384.20 o -15 1 1 34860.47 44209.56 1456.06 o -13 1 1 40059.57 53538.42 1899.05 o -11 1 1 67023.31 82185.13 2324.28 o -9 1 1 50054.30 54932.46 1346.61 o -7 1 1 7079.47 8428.60 313.04 o -5 1 1 184396.66 198262.70 4227.56 o -3 1 1 199283.34 212452.58 5217.98 o -1 1 1 58016.17 47545.67 1095.52 o 1 1 1 94978.62 73921.88 4317.21 o 3 1 1 63675.62 53003.00 1859.56 o 5 1 1 810.91 1035.62 132.97 o 7 1 1 33285.63 30797.60 936.03 o 9 1 1 48992.99 43517.98 1298.82 o 11 1 1 15406.45 15108.74 815.83 o 13 1 1 53504.00 58426.37 1788.67 o 15 1 1 36070.10 42635.23 1771.51 o 17 1 1 10460.20 10246.49 719.37 o 19 1 1 12023.75 14826.83 933.16 o 21 1 1 11040.24 15411.65 976.60 o 23 1 1 5488.46 6107.65 654.69 o 25 1 1 5211.71 5482.49 835.69 o 27 1 1 2815.65 2297.09 570.85 o -28 2 1 2880.22 2092.93 604.31 o -26 2 1 2609.67 2616.24 577.55 o -24 2 1 2021.43 1872.28 447.41 o -22 2 1 8300.43 9147.07 748.30 o -20 2 1 7136.80 9184.00 765.15 o -18 2 1 797.28 1282.90 524.35 o -16 2 1 10811.29 13331.94 644.36 o -14 2 1 24880.58 27486.36 1183.58 o -12 2 1 23252.71 25555.28 929.97 o -10 2 1 4670.15 5639.06 418.20 o -8 2 1 40012.15 38889.01 2197.82 o -6 2 1 16708.62 14978.91 820.32 o -4 2 1 23279.55 19911.23 832.43 o -2 2 1 7539.10 5420.42 244.19 o 0 2 1 120380.88 62827.47 1439.03 o 2 2 1 575.27 395.28 70.26 o 4 2 1 33974.39 30839.76 1088.37 o 6 2 1 7102.58 5006.33 594.81 o 8 2 1 6498.71 7385.62 362.90 o 10 2 1 21185.37 23250.14 816.03 o 12 2 1 28456.69 32370.12 1655.11 o 14 2 1 10936.43 12254.12 584.09 o 16 2 1 21830.14 28189.53 1341.10 o 18 2 1 4998.73 5589.82 727.02 o 20 2 1 3054.48 4394.03 511.53 o 22 2 1 2451.79 2695.67 469.22 o 24 2 1 1895.67 1432.43 466.61 o 26 2 1 2428.72 2290.12 605.05 o -27 3 1 360.03 317.02 458.63 o -25 3 1 995.39 156.18 320.75 o -23 3 1 2831.57 1801.66 615.83 o -21 3 1 1609.81 1371.16 334.12 o -19 3 1 5233.35 5590.06 482.74 o -17 3 1 85.66 114.01 192.66 o -15 3 1 68.78 209.68 200.63 o -13 3 1 111.00 189.41 162.44 o -11 3 1 13929.03 12094.11 566.62 o -9 3 1 20049.57 18653.06 1189.42 o -7 3 1 7744.26 6166.38 458.27 o -5 3 1 1125.10 1349.24 144.89 o -3 3 1 1601.28 1168.48 75.50 o -1 3 1 39129.12 24922.78 934.72 o 1 3 1 4346.33 3231.78 340.90 o 3 3 1 69593.13 51794.41 1629.16 o 5 3 1 54047.07 42662.02 1455.69 o 7 3 1 30572.37 26295.62 1197.24 o 9 3 1 3150.98 2399.22 208.91 o 11 3 1 3102.33 2805.73 240.87 o 13 3 1 857.36 1047.58 193.38 o 15 3 1 78.72 136.02 186.57 o 17 3 1 1329.14 2035.70 375.03 o 19 3 1 4024.32 3942.06 489.00 o 21 3 1 1958.74 2092.87 611.82 o 23 3 1 2391.71 1737.43 374.24 o 25 3 1 344.50 91.73 355.67 o 27 3 1 82.83 -12.14 444.23 o -26 4 1 4319.56 5261.71 597.59 o -24 4 1 6374.96 8786.72 642.15 o -22 4 1 11327.62 15089.40 841.29 o -20 4 1 17699.32 22919.41 1066.68 o -18 4 1 4631.76 5835.66 461.53 o -16 4 1 10577.06 11680.85 550.71 o -14 4 1 44397.38 44009.93 1321.68 o -12 4 1 12089.05 11645.86 401.53 o -10 4 1 80513.47 87010.88 4078.99 o -8 4 1 145482.94 126629.69 7205.43 o -6 4 1 31748.78 24850.60 2039.17 o -4 4 1 100563.71 71457.67 3168.24 o -2 4 1 179444.91 118596.05 3853.99 o 0 4 1 15416.06 10519.57 521.43 o 2 4 1 36850.50 22418.47 1537.06 o 4 4 1 93729.66 72180.61 4409.42 o 6 4 1 164237.72 137170.83 6833.52 o 8 4 1 72287.73 58241.59 3325.69 o 10 4 1 10000.33 7819.92 678.29 o 12 4 1 10552.61 11093.79 536.94 o 14 4 1 15058.62 16410.09 711.38 o 16 4 1 2778.27 2676.57 342.82 o 18 4 1 17277.80 21363.59 1138.87 o 20 4 1 13023.17 17484.45 1264.11 o 22 4 1 5477.68 6621.00 551.13 o 24 4 1 4332.54 5145.37 832.76 o 26 4 1 2079.79 1717.25 484.00 o -27 5 1 340.77 -27.23 320.36 o -25 5 1 1480.41 800.50 410.85 o -23 5 1 3889.99 3828.44 503.49 o -21 5 1 701.75 276.28 325.72 o -19 5 1 4283.31 3593.08 397.77 o -17 5 1 8149.12 9158.18 481.40 o -15 5 1 424.09 386.30 209.68 o -13 5 1 1558.44 1708.75 213.78 o -11 5 1 34488.93 37254.82 1777.95 o -9 5 1 924.91 411.00 114.42 o -7 5 1 38968.74 33223.64 2097.10 o -5 5 1 23675.21 18570.54 1094.45 o -3 5 1 6415.19 5301.97 211.71 o -1 5 1 11044.19 8073.19 412.07 o 1 5 1 1229.20 759.30 157.24 o 3 5 1 2150.95 1615.94 123.76 o 5 5 1 81890.14 67104.49 4096.81 o 7 5 1 9200.87 7491.86 666.65 o 9 5 1 3542.75 3394.95 209.28 o 11 5 1 11534.04 10247.19 496.27 o 13 5 1 1357.15 1195.10 224.59 o 15 5 1 242.01 216.86 213.25 o 17 5 1 5077.72 5631.53 376.74 o 19 5 1 1790.79 1677.64 340.06 o 21 5 1 1515.55 807.51 375.57 o 23 5 1 2034.18 1305.83 396.62 o 25 5 1 537.63 78.60 295.21 o -26 6 1 1408.24 857.52 486.86 o -24 6 1 1604.79 1078.56 402.74 o -22 6 1 2363.00 1843.40 433.44 o -20 6 1 3171.68 3485.32 419.80 o -18 6 1 4720.30 5698.80 393.96 o -16 6 1 9295.17 9582.22 509.98 o -14 6 1 27528.91 29932.40 1040.95 o -12 6 1 15317.45 16663.07 664.43 o -10 6 1 3603.29 3343.43 210.57 o -8 6 1 6535.25 5159.23 307.34 o -6 6 1 16463.09 13986.37 1030.77 o -4 6 1 21411.20 17492.92 916.89 o -2 6 1 31118.69 25767.81 1230.50 o 0 6 1 17918.11 13130.66 552.09 o 2 6 1 2275.44 1216.77 340.87 o 4 6 1 441.21 142.46 69.29 o 6 6 1 920.33 758.51 110.26 o 8 6 1 1760.29 1624.60 150.94 o 10 6 1 3548.59 3967.95 261.37 o 12 6 1 6968.18 7827.07 409.98 o 14 6 1 11555.44 11950.47 548.73 o 16 6 1 10790.88 9437.23 493.95 o 18 6 1 6002.66 4997.84 435.99 o 20 6 1 1812.74 936.77 341.00 o 22 6 1 1445.82 1110.83 397.83 o 24 6 1 1347.52 421.68 420.42 o -25 7 1 3102.32 1705.14 697.78 o -23 7 1 4330.73 2607.53 469.55 o -21 7 1 4495.02 4498.91 472.75 o -19 7 1 10869.08 13542.94 651.00 o -17 7 1 13966.69 14760.52 666.39 o -15 7 1 18849.78 23963.38 1029.48 o -13 7 1 22365.50 25035.57 1218.57 o -11 7 1 28308.92 27910.23 1123.08 o -9 7 1 14915.96 13201.22 471.97 o -7 7 1 20202.75 15204.36 852.16 o -5 7 1 57201.42 42117.10 1882.17 o -3 7 1 36289.36 22559.24 635.98 o -1 7 1 33410.34 26647.17 932.85 o 1 7 1 106553.91 84109.85 3810.31 o 3 7 1 43993.72 33612.09 1315.21 o 5 7 1 5164.78 2772.73 257.34 o 7 7 1 14137.81 11701.34 417.87 o 9 7 1 31991.21 33900.90 913.19 o 11 7 1 24937.76 26082.77 911.01 o 13 7 1 21900.57 24049.28 974.80 o 15 7 1 25180.98 28525.78 995.45 o 17 7 1 13991.44 15475.73 914.79 o 19 7 1 4295.74 4495.62 449.12 o 21 7 1 3509.70 2743.26 464.86 o 23 7 1 4051.41 3614.05 499.76 o 25 7 1 2043.85 1055.66 496.04 o -24 8 1 2.93 20.14 520.45 o -22 8 1 1.78 -270.78 366.28 o -20 8 1 25.84 -32.13 341.41 o -18 8 1 22.84 -182.89 467.39 o -16 8 1 21.91 -46.84 202.15 o -14 8 1 531.19 334.89 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